Although the beneficial health effects of prebiotics have been demonstrated in numerous research papers, its incorporation into daily food remains unfamiliar to consumers. This work evaluates the resistant maltodextrin (RMD) addition in the sensory attributes of pasteurized orange juice, together with the physico-chemical properties and the aromatic profile. RMD addition moderately improved almost all sensory attributes evaluated by panellists. It also proportionally increased °Brix together with density and decreased acidity. Colour changes were registered with higher RMD concentrations. Orange pulp presence affected the volume particle size distribution analysis while RMD addition did not exercised any effect. The aroma volatile compounds were also analysed. Pulp-added samples marked higher alcohol and aldehydes quantity, whereas pulp-free samples registered higher terpenes and terpenoids values. Ketones and acids were also quantified. RMD had a moderate impact on volatile compounds quantifications, playing the orange pulp presence a much more decisive role. A correlation analysis was also performed to relate instrumental and sensorial determinations for all samples. This work proves that the addition of RMD to orange juice is technologically feasible while also achieving a good response at the sensory level.

The ‘inverse problem’ of mass spectrometric molecular identification (‘given a mass spectrum, calculate/predict the 2D structure of the molecule whence it came’) is largely unsolved, and is especially acute in metabolomics where many small molecules remain unidentified. This is largely because the number of experimentally available electrospray mass spectra of small molecules is quite limited. However, the forward problem (‘calculate a small molecule’s likely fragmentation and hence at least some of its mass spectrum from its structure alone’) is much more tractable, because the strengths of different chemical bonds are roughly known. This kind of molecular identification problem may be cast as a language translation problem in which the source language is a list of high-resolution mass spectral peaks and the ‘translation’ a representation (for instance in SMILES) of the molecule. It is thus suitable for attack using the deep neural networks known as transformers. We here present MassGenie, a method that uses a transformer-based deep neural network, trained on ~6 million chemical structures with augmented SMILES encoding and their paired molecular fragments as generated in silico, explicitly including the protonated molecular ion. This architecture (containing some 400 million elements) is used to predict the structure of a molecule from the various fragments that may be expected to be observed when some of its bonds are broken. Despite being given essentially no detailed nor explicit rules about molecular fragmentation methods, isotope patterns, rearrangements, neutral losses, and the like, MassGenie learns the effective properties of the mass spectral fragment and valency space, and can generate candidate molecular structures that are very close or identical to those of the ‘true’ molecules. We also use VAE-Sim, a previously published variational autoencoder, to generate candidate molecules that are ‘similar’ to the top hit. In addition to using the ‘top hits’ directly, we can produce a rank order of these by ‘round-tripping’ candidate molecules and comparing them with the true molecules, where known. As a proof of principle, we confine ourselves to positive electrospray mass spectra from molecules with a molecular mass of 500Da or lower, including those in the last CASMI challenge (for which the results are known), getting 49/93 (53%) precisely correct. The transformer method, applied here for the first time to mass spectral interpretation, works extremely effectively both for mass spectra generated in silico and on experimentally obtained mass spectra from pure compounds. It seems to act as a Las Vegas algorithm, in that it either gives the correct answer or simply states that it cannot find one. The ability to create and to ‘learn’ millions of fragmentation patterns in silico, and therefrom generate candidate structures (that do not have to be in existing libraries) directly, thus opens up entirely the field of de novo small molecule structure prediction from experimental mass spectra.

The article reviews the constituent’s physico-chemical parameters in the water of the Mansagar Lake of the Jaipur City. The water quality is also investigated using evaluated physico-chemical parameters with in-depth study of their distribution as per sample location-wise and season-wise. A detailed discussion on the associationship among parameters (pH, Conductivity, turbidity, dissolved Oxygen, chemical and Biochemical Oxygen demand, etc.) using the Pearson’s analytical method is also presented. The strength of the article is the graphical presentation of evaluated physico-chemical parameters and the water quality indices for sample station-wise and the season-wise. To our best of understanding, first time such details have been clubbed together and discussion in brief for studied lake.

The advancement in the production and usage of the cerium oxide nanoparticles have diverted the attention of scientists towards their usage in medical field and therapeutic usage. The clinical usage of these Nano ceria is based on their ability to moderate the oxidative stress and this is only because of their ability to change their valent state from +3 to +4 which makes them ideal for scavenging radicals for use in a number of systemic and neurodegenerative disorders. This review aims to synthesize the basic methods used for the synthesis of nanoparticles along with the use of ligand, stabilizing agent and other components. This review also concludes that how various physical and chemical properties of nanoparticles effect the basic biological activities such as antimicrobial activity, cytotoxicity and many others. However, during the standardization, some of the physiochemical properties, methods used for preparation and catalytic abilities must be taken into account.

Cotton is a potential and excellent candidate to balance both agricultural production and reme-diation of mercury-contained soil, as its main production fiber hardly involve into food chains. However, there is known rarely about the tolerance and response to Hg environments in cotton. In this study, The biochemical and physiological damages, in response to mercury (Hg), were investigated in upland cotton seedlings. The results on cottonseeds germination, indicated the germination rate were suppressed by high Hg levels, as the decrease of percentage was more than 10% at 1000 µM Hg. Shoots and roots’ growth were significantly inhibited above 10 µM Hg. The inhibitor rates (IR) in fresh weight were close between shoots and roots, whereas that in dry weight the root growth was more obviously influenced by Hg. In comparison of organs, the growth inhibition ranked as root > leaf > stem. The declining of translocation factor (TF) op-posed the Hg level even as low to 0.05 at 50 µM Hg. The assimilation of cotton plants was af-fected negatively by Hg toxicity, as evidenced from the performances on photosynthesis pig-ments (chlorophyll a and b) and gas exchange (Intercellular CO2 concentration (Ci), CO2 assimila-tion rate (Pn) and stomatal conductance (Gs)). Sick phenotypes on leaf surface included small white zone, shrinking and necrosis. Membrane lipid peroxidation and leakage were Hg dose-dependent as indicated by malondialdehyde (MDA) content and relative conductivity (RC) values in leaves and roots. More than 10 µM Hg damaged antioxidant enzyme system in both leaves and roots (P<0.05). Concludingly, 10 µM Hg post negative consequences to upland cotton plants in growth, physiology and biochemistry, whereas high phytotoxicity and damage ap-peared at more than 50 µM Hg concentration.

The question of molecular similarity is core in cheminformatics, and is usually assessed via a pairwise comparison based on vectors of properties or molecular fingerprints. We recently exploited variational autoencoders to embed 6M molecules in a chemical space, such that their (Euclidean) distance within the latent space so formed could be assessed within the framework of the entire molecular set. However, the standard objective function used did not seek to manipulate the latent space so as to cluster the molecules based on any perceived similarity. Using a set of some 160,000 molecules of biological relevance, we here bring together three modern elements of deep learning to create a novel and disentangled latent space, viz transformers, contrastive learning, and an embedded autoencoder. The effective dimensionality of the latent space was varied such that clear separation of individual types of molecules could be observed within individual dimensions of the latent space. The capacity of the network was such that many dimensions were not populated at all. As before, we assessed the utility of the representation by comparing clozapine with its near neighbours, and did the same for various antibiotics related to flucloxacillin. Transformers, especially when as here coupled with contrastive learning, effectively provide one-shot learning, and lead to a successful and disentangled representation of molecular latent spaces that at once uses the entire training set in their construction while allowing ‘similar’ molecules to cluster together in an effective and interpretable way.

Trachymene incisa subsp. incisa is an Australian endemic taxon that varies greatly in the abundance and length of the leaf trichomes. The essential oil composition of five populations of this subspecies, three corresponding to the typical glabrous form and two of the particularly hairy variant, has been analyzed in an attempt to determinate if that variability is also reflected in their composition. The oils have been extracted by hydrodistillation and analysed by Gas Chromatography (GC) and Gas Chromatography coupled to Mass Spectrometry (GC-MS). The essential oils of T. incisa subsp. incisa were characterized by the high amount of sesquiterpenes that were the major fraction. The sesquiterepene hydrocarbons were significantly higher in the hairy variant in comparison to the glabrous one. According to the main compound three different chemotypes were found: I.- -selinene + bicyclogermacrene and II.- -bisabolene + -pinene for the typical glabrous variant and III.- bicyclogermacrene + -caryophyllene for the hairy variant.

MXenes are two-dimensional nanomaterials isolated from MAX phases by the selective extraction of the A component —a p-block element. The MAX phase exfoliation energy, Eexf, is regarded as a chemical descriptor of the MXene synthesizability. Here we show, by density functional theory estimations of the Eexf values for 486 different MAX phases, that Eexf decreases i) when MAX is a nitride, ii) when going along a d series of the metal M component, iii) when going down a group of the p-block A element, as well as iv) when having thicker MXene phases. Furthermore, Eexf is found to bias, even to govern, the surface chemical activity, as evaluated here on the CO2 adsorption strength, so that more unstable MXenes, displaying larger Eexf values, display a stronger attachment of species upon.

An elevated level of endoplasmic reticulum (ER) stress is considered an aggravating factor for inflammatory bowel disease (IBD). To develop an ER stress attenuator that is effective against colitis, 4-phenylbutyric acid (4-PBA), a chemical chaperone that alleviates ER stress, was conjugated with acidic amino acids to yield a 4-PBA-glutamic acid conjugate (PBA-GA) and a 4-PBA-aspartic acid conjugate (PBA-AA). The PBA derivatives were converted to 4-PBA in the cecal contents, where the conversion was greater with PBA-GA. After oral administration of PBA-GA (oral PBA-GA), millimolar levels of PBA were accumulated in the cecum, whereas 4-PBA was not detected in the blood, indicating the targeting of PBA-GA to the large intestine. At concentrations in the cecum achievable by oral PBA-GA, 4-PBA effectively attenuated ER stress in human colon epithelial cells. In 2,4-dinitrobenzenesulfonic acid-induced colitis in rats, oral PBA-GA alleviated the damage and inflammation in the colon. Moreover, oral PBA-GA substantially reduced the elevated levels of ER stress marker proteins in the inflamed colon. Moreover, PBA-GA was as effective as the currently used anti-IBD drug, sulfasalazine. In conclusion, PBA-GA is a colon-targeted prodrug of 4-PBA and is effective against rat colitis probably through the attenuation of ER stress in the inflamed colon.

White and three types of black garlic (13, 32 and 45 days of fermentation, named 0C1, 1C2 and 2C1 respectively) were selected in order to check possible differences in their nutraceutic potential. For this purpose, garlic were physico-chemically characterised, and both in vivo and in vitro assays were carried out. Black garlic showed higher polyphenol content and antioxidant capacity than white garlic. The biological studies have shown that only white garlic was not safe showing toxicity effect. Furthermore, none garlic exert protective effects against H₂O₂, except the 0C1 black garlic. Moreover, garlic was non-genotoxic with the exception of the highest concentration of white garlic. On the other hand, 0C1 was the most antigenotoxic substance. The in vivo longevity assays yielded significant extension of lifespan results in some concentrations of white and 0C1and 1C2 black garlic. The in vitro experiments showed that all studied garlic induced a decrease in leukaemia cells growth. However, none type of garlic was able to induce proapoptotic internucleosomal DNA fragmentation. Taking into account the physicochemical and biological data, black garlic could be considered as a potential functional food and used in preventive treatment of age-related diseases. In addition, our findings could be relevant for the black garlic processing agrifood companies as the economical and timing costs are significantly reduced to 13 days aging.

This study compares the physico-chemical characteristics of three different types of biochar produced from biomass residues in Vietnam as a basis for optimising their application in water purification and soil fertilisation. Wood biochar (WBC), rice husk biochar (RBC), and bamboo biochar (BBC) were produced under limited oxygen conditions using equipment available locally in Vietnam, known as a Top-Lid Updraft Drum (TLUD). The resulting biochars were characterised using a suite of state-of-the-art methods to understand their morphology, surface chemistry and cation exchange capacity. Surface areas (measured by BET) for WBC and BBC were 479.34 m²/g and 434.53 m²/g, respectively, significantly higher than that of RBC which was only 3.29 m²/g. The morphology as shown in SEM images corresponds with the BET surface area, showing a smooth surface for RBC, a hollow surface for BBC, and a rough surface for WBC. All three biochars produced alkaline, with pH values around 10, and all have high carbon contents (47.95 - 82.1 %). Cation exchange capacity (CEC) was significantly different (p<0.05) among the biochars, being 26.70 cmol/kg for RBC, 20.7 cmol/kg for BBC, and 13.53 cmol/kg for WBC, which relates to the cations (Ca, Mg, K) and functional groups with negative charge (carboxyl, hydroxyl) present on the biochar surfaces. The highest contents of Ca, Mg and K in rice husk BC may explain its highest CEC values. Thus, although the biochars were produced by the same method, the various feedstocks lead to quite different physico-chemical properties. Ongoing work is linking these physico-chemical properties to the biochar efficiencies in terms of nitrate and ammonia capture capacities for use as fertilisers, and for adsorption of heavy metals (Zn, Cu) or water filtration, in order to design optimal biochar properties for specific applications.

Solving environmental odor issues can be confounded by many analytical, technological, and socioeconomic factors. Considerable know-how and technologies can fail to properly identify odorants responsible for the downwind nuisance odor and mitigate it for the affected citizenry. We propose enabling solutions to environmental odor issues by utilizing troubleshooting techniques developed for the food, beverage, and consumer products industries. We showed that the downwind odorant impact-priority ranking process can be definable and relatively simple. The initial challenge is the prioritization of environmental odor character from the perspective of the impacted citizenry downwind. In this research, we aim at summarizing three natural models of the rolling unmasking effect (RUE) and discuss them more systematically in the context of the proposed downwind environmental odor prioritization approach. Regardless of the size and reach of an odor source, a simplification of odor character and composition typically develops with downwind dilution. The extreme odor simplification-upon-dilution was demonstrated for two plant varieties, prairie verbena and Virginia pepperweed. Their downwind odor frontal boundaries were dominated by single, character-defining odorants; p-cresol-dominated ‘barnyard’ odor, and benzyl mercaptan-dominated ‘burnt match’ odor, respectively. The P.T. porcupine downwind odor frontal boundary was dominated by two potent, character-defining odorants: (1) ‘onion’/‘body odor’ odorant #1 and (2) ‘onion’/‘grilled’ odorant #2. In contrast with their downwind boundary simplicities, each odor source presented considerable compositional complexity and composite character difference near the source. The proposed RUE approach’s ultimate significance is the illustration of naturally occurring phenomena that explain why some environmental odors and their sources can be challenging to identify and mitigate using the analytical only approach (focused on compound identities and concentrations). These approaches rarely move beyond comprehensive lists of compounds being emitted by the source.

As a result of the low organic matter content of the sandy soils in Romania, for the success of most crops, large amounts of chemical fertilizers are needed, which can often lead to the pollution of groundwater with nitrates, given the poor hydrophysical properties in terms of retaining chemical elements by these soils. In this sense, the study carried out in the period 2020-2023 within the rotation cowpea-rye+cowpea successive crop-sorghum for grains, aimed to promote the system of sustainable agriculture, by incorporating into the soil, in the form of green manure, the cowpea sown in succession after the rye. The soil quality analyses, carried out the following year after harvesting sorghum for grains, showed that by incorporating 52.4 t/ha of cowpea biomass into the soil between October 15-20, the quality characteristics of the sandy soil improved significantly. Thus, compared to the initial state of soil fertility, there were annual increases of 0.017-0.029%, in total nitrogen, by 9.5-13.3 ppm, in extractable phosphorus, by 11.333-24 ppm, in exchangeable potassium and by 0.008-0.012%, to organic carbon, also depending on the sorghum fertilization system. Also, the incorporation of green cowpea manure into the soil contributed to reducing the acidity of the soil pH and improving the water holding capacity of the soil profile.

The availability of petroleum asphalt, derived from non-renewable sources, is steadily declining alongside diminishing petroleum reserves. To reduce reliance on petroleum, alternative renewable natural sources are being explored as both modifiers and replacements for petroleum asphalt, particularly in asphalt binders. This study explores the chemical, rheological, and mechanical properties of Gopal, a bio-asphalt derived from Gondorukem (gum rosin) and crude palm oil (CPO). Two Gopal variants, Gopal-GEM130 and Gopal-GEG90, were analyzed using FTIR and EDX methods, with Pen 60 petroleum asphalt as a control. The results reveal that Gopal-GEG90 and Gopal-GEM130 exhibit 86% chemical similarity to Pen 60 asphalt. Gopal-GEM130 is less toxic and less alkaline compared to Pen 60, while Gopal-GEG90 is less toxic but more alkaline. Both variants fall under the same classification as Pen 60 in terms of rheological properties, with Gopal-GEG90 demonstrating slightly better stripping resistance but lower aging resistance. Gopal-GEM130 showed better stripping resistance and rutting performance, though with lower fatigue resistance and faster aging compared to Pen 60 asphalt. Both bio-asphalt variants align with performance grade PG64S, signifying their potential as alternatives to conventional petroleum asphalt.

The search for materials with exceptional properties has led to significant advances in the field of non-carbon diamond-like conductive thin films (DLC-CTFs). These films, synthesized by chemical vapor deposition (CVD) and other techniques, are being actively researched for their potential in high-tech applications. This literature review discusses the synthesis methods, material properties, and applications of DLC-CTFs, highlighting the role of non-carbon dopants in enhancing electrical conductivity. This literature review aims to provide a comprehensive overview of the historical development, synthesis techniques, material properties, characterization methods, and applications of DLC-CTFs, with a focus on the impact of non-carbon doping on their conductive properties. By reviewing the literature. The review also addresses the challenges faced and suggests future research directions.

Mixed plastic packaging waste sorting residues (MPO323) were treated by thermal pyrolysis to utilize pyrolysis oil and char. The pyrolysis oil was found to contain aromatic and aliphatic hydrocarbons. Chlorine and bromine contents were up to 40,000 mg/kg and 200 mg/kg, respectively. Additionally, other elements like sulfur, phosphorous, iron, aluminum, and lead were detected, which can be interpreted as impurities regarding the utilization of the oils by means of chemical recycling. The pyrolysis char showed high contents of potentially active species like silicon, calcium, aluminum, iron, and others. To enhance the content of aromatic hydrocarbons and to reduce the level of contaminants, the pyrolysis oil was reformed with the corresponding pyrolysis char to act as an active material in a fixed bed. The temperature of the reactor and the flow rate of the pyrolysis oil feed were varied to gain insights on cracking and reforming reactions as well as on the performance with regard to decontamination.

This study aims to investigate the interfacial tension, emulsion stability, and the impact on oil displacement effectiveness of mixed systems containing nonionic surfactants and amphoteric surfactants at different ratios. To achieve this, three different emulsion stability formulations were prepared by mixing betaine and nonionic surfactants in ratios of 1:1, 3:2, and 3:1 respectively. By adjusting the proportions of betaine and nonionic surfactants, variations in interfacial tension and emulsion formation among the three mixed systems were studied to analyze the mechanism of interaction between betaine and nonionic surfactants and evaluate their effects on crude oil displacement and enhanced oil recovery in reservoirs. Subsequently, microscopic and macroscopic oil displacement experiments were conducted on the three mixed systems, along with experiments on emulsion flow resistance. The aim was to verify the oil displacement effectiveness of different mixed systems and further understand their potential applications in reservoirs. By comprehensively analyzing the experimental results, optimal ratios and conditions for the mixed systems were determined. The experimental results indicate that the emulsification system formed by mixing betaine and nonionic surfactants at a ratio of 3:1 achieves molecular synergies through electrostatic interactions and mixed adsorption with betaine, resulting in a compact arrangement of interface membranes and demonstrating a synergistic effect in reducing interfacial tension to an ultra-low value of 10 -4 mN/m. Additionally, as the proportion of betaine surfactant increases, the viscosity of the aqueous phase liquid film increases, the rate of thinning of the liquid film slows down, the rate of water release slows down, and the stability of the emulsion increases. Microscopic oil displacement experiments verified that the three mixed systems increase oil washing efficiency through low interfacial tension and emulsification stripping action, thereby increasing the oil displacement mechanism's coefficient. Emulsion flow resistance experiments demonstrated that as the proportion of betaine surfactant increases, the system exhibits better plugging ability. However, macroscopic oil displacement experiments revealed differences in compatibility between different emulsion stability solutions and rocks with different permeabilities. The mixed system of betaine and nonionic surfactants at a ratio of 3:1 exhibits the best emulsification plugging ability in rocks with a permeability of 109mD, while the 1:1 mixed system performs best in rocks with a permeability of 12mD. This holds significant theoretical and practical significance for reservoir development and enhanced production.

A number of chemical modifications were carried out in order to synthesize new compounds based on the triterpenoid betulonic acid. Triazolation reactions were carried out for the synthesis of new 1,2,3-triazole derivatives based on betulonic acid. Chemical changes were made on the carbonyl group at the C-3 position of the initial molecule and on the carboxyl and hydroxyl groups at the C-28 position. Chromatographic methods were used to separate and purify the formed products. Spectroscopic (NMR-, mass-) methods were used to establish the structure of synthesized compounds. As a result of the chemical transformations carried out, a number of new derivatives of betulonic acid were obtained. All synthesized compounds were tested for antimicrobial and cytotoxic activity. As a result, compounds with pronounced antimicrobial activity were identified.

The review explores the therapeutic potential of mangrove plants as sources of bioactive compounds, particularly focusing on their anti-inflammatory properties. Mangroves, found in tropical and sub-tropical tidal coasts, exhibit unique ecological and biological activities. The review compiles and examines 136 research findings published between 1982 and 2018, with 41 studies specifically addressing the anti-inflammatory properties of mangroves in Indian coastal regions, including the Andaman and Nicobar Islands. It summarizes the chemical structures, molecular weights, formulas, solvents, and biological activities of these mangroves, as reported by various researchers over time. The data underscore the significant potential of tropical Indian mangroves in anti-inflammatory applications. However, a notable research gap exists regarding the extraction of bioactive compounds from mangrove species in the Andaman and Nicobar Islands compared to other regions such as Gujarat, Maharashtra, Goa, Karnataka, Kerala, Tamil Nadu, Andhra Pradesh, Odisha, West Bengal, and Puducherry. Overall, the compilation provides valuable insights into mangrove-based studies for drug discovery research, emphasizing the need for further exploration and exploitation of these natural resources.

Background: Recurrent approximation of retention parameters in reversed-phase HPLC is effective for revealing anomalies difficult to detect otherwise, namely, the reversible hydration of analytes. This was demonstrated previously for restricted sets of analytes with acetonitrile–water eluents. Expanding the number of analytes and eluents seems to be a topical problem. Two kinds of derivatives of aromatic carbonyl compounds were characterized: unsubstituted hydrazones and oximes. Methods: If analyte demonstrates no anomalies in dependences of retention times vs. concentration of organic modifier, the recurrent approximations of these dependences are linear. To explain the features of recurrent approximations, the numerical experiments were proposed and considered. The artificial shifting of one, two, or more points allows modeling the different kinds of deviations of approximations from linearity. Results: It was shown that hydrazones are the class of analytes having no anomalies of retention parameters. On the contrary, several anomalies were detected for oximes. Downward deviations of points in the plots of recurrent approximations of retention times are the signs of reversible hydration. This effect for methanol–water eluents was detected for the first time. Some of oximes underwent hydrolysis. Conclusion: Recurrent approximation of retention times allows detecting chemical transformations of analytes during RP HPLC analysis.

The aim of the study was to determine the effect of the application of different organic matter, UGmax soil conditioner and simplifications in potato cultivation on the content of dry matter, starch, sugars in tubers of the medium-early edible cultivar 'Satina' after harvest and after long-term storage. The highest dry matter (173.4 g kg-1) and starch (124.6 g kg-1 f. m.) content was ob-tained with the simultaneous application of a manure with soil conditioner at 100% mineral fer-tilization. In the case of sugars, the withdrawal of the soil conditioner from the crop proved most beneficial, for total sugars on the stubble intercrop (5.06 g kg-1 f. m.) and for reducing sug-ars (1.99 g kg-1 f. m.) on the straw. Each protection reduction applied resulted in a significant re-duction in starch content. In this regard, the withdrawal of herbicides with simultaneous appli-cation of manure and UGmax proved most beneficial. Long-term storage of tubers caused a sig-nificant reduction in their quality in terms of dry matter and starch content (average by -3.6 and -2.3%, respectively) and an increase in total and reducing sugars (average by 11.8 and 9.6%, re-spectively). The decrease in dry matter and starch content was significantly influenced by the 50% reduction in NPK fertilization applied during the growing season, while the application of soil conditioner with full protection contributed to the increase in reducing sugars after storage at 28.9 pts%. Our research is in line with current trends of used potato cultivation technologies focused mainly on environmental protection, so the results of this study can provide a basis for validation for researchers currently engaged in such evaluation.

This paper initiates the study of the mathematical aspects of the ad-hoc Lanzhou index. If G is a graph with the vertex set {x1,⋯,xn}, then the ad-hoc Lanzhou index of G is defined by Lz¯(G)=∑i=1ndi(n−1−di)2, where di represents the degree of the vertex xi. Several identities for the ad-hoc Lanzhou index, involving some existing topological indices are established. The problems of finding graphs with the extremum values of the ad-hoc Lanzhou index from the following sets of graphs are also attacked: (i) set of all connected ξ-cyclic graphs of a fixed order, (ii) set of all connected molecular ξ-cyclic graphs of a fixed order, (iii) set of all graphs of a fixed order, (iv) set of all connected molecular graphs of a fixed order.

This study evaluated the exogenous application of PGRs substitute chemical fertilization without compromising the growth and yield of tomato in fluctuated day-night temperature and humidity stressed late winter. Two-factor experiment comprising chemical fertilizers at 100, 110, 90 and 80 % of recommended doses besides control and PGRs of GA3; NAA, 4-CPA and SA @ 50 ppm including control was conducted where treatments were assigned in triplicates. Results revealed no significant variation among the fertilizer doses (80% to 110% of recommendation) regarding growth and yield contributing traits while among the PGRs, GA3 @ 50 ppm produced maximum number of flower clusters plant-1 (16.85), flowers (8.80) and fruits (5.79) cluster-1, single fruit weight (67.83 g) and fruit yield (6.61 kg plant-1) of tomato that was statistically identical with the findings of SA. But significant reduction in yield was noted in NAA and 4-CPA (1.20 kg and 1.21 kg plant-1, respectively). Interestingly, GA3 and SA in combination with any doses of the studied fertilizers maximize the tomato morphological and reproductive traits while fertilizer plus NAA and 4-CPA interaction gave the inferior results. Further, correlation matrix and PCA findings revealed that five fertilizer doses have no distinctiveness whereas GA3 and SA has distinct position than other PGRs with the maximum dependent variables those were contributed positively in the total variations. The study findings suggested that 20% fertilizer requirement could be reduced with the substitution of GA3 and SA @ 50 ppm for successful cultivation of tomato in late winter having the extreme environmental issues.

The water quality index (WQI) and irrigational index for groundwater were studied in the northeastern section of the Manipur Valley in northeast India. Water samples were collected in 2022 during the pre-monsoon season. To compute the water quality index for drinking water, the basic chemical parameters of total hardness, pH, electrical conductivity, total dissolved solids, Ca2+, Na+, Fe, Mg2+, Mn, Cl-, and HCO3, were used. The assessment of bacteriological quality is also done, which is crucial for overall water quality evaluation, alongside physical and chemical analyze. For determining irrigation suitability, irrigational indices such as sodium absorption ratio, sodium percentage, and magnesium hazard were calculated. WQI, %Na+, SAR, magnesium hazard, permeability Index and total hardness indicate that most water samples are harmless for irrigation and drinking purpose. They have affirmative relationships indicating that these characteristics are interdependent. Approximately 25% of the Piedmont zone groundwater is found to be unfit for agricultural and drinking usage. The encrustation of gypsum, halite, and evaporation into the Disang shares accelerate the dissolution of ions in Piedmont water, resulting in quality degradation. According to Gibbs plots, Durov Scatter Plot, and Hill Piper Trilinear Diagram of water dominated the rock-weathering process, while hydro chemical facies progressed from the beginning to the intermediate stage of Chadha's graphical representation illustrates the progression of hydro chemical processes in surface water. Therefore, proper integrated water resource management and development are required for effective water resource utilization, particularly around the Piedmont zone. To prevent a water crisis, groundwater resources must be managed sustainably. The current study also concentrated on a bibliometric examination of groundwater management and access to gauge the state of the field.

This review delves into the significance of chemical communication in mammals, with an emphasis on the role of the vomeronasal system in sensing pheromone-mediated interactions. The vomeronasal system shapes a variety of social and sexual behaviors, including reproduction, hierarchy formation, maternal bonding, and species recognition. Intriguingly, this system presents a vast degree of evolutionary variability, more so than variations observed in the olfactory system. This adaptive diversity underscores the challenges in studying the vomeronasal system, emphasizing the need for detailed research into its neuroanatomy and functional morphology. This review traverses an array of topics central to our understanding of chemical communication in mammals. We begin with the foundational role and basic concepts of chemocommunication. This is followed by an in-depth exploration of the olfactory systems. Subsequently, the neuroanatomical underpinnings of the vomeronasal system are juxtaposed against those of the olfactory system. Our focus then shifts to an exhaustive study of the sensory element of the vomeronasal system, the vomeronasal organ, and the integrating center of this information, the accessory olfactory bulb. The discussion extends to secondary projections of both the olfactory and vomeronasal systems in the light of the dual olfactory hypothesis. The review culminates with a detailed look at four specific models of vomeronasal system organization belonging to four evolutionarily distinct mammalian families: rodents, marsupials, herpestids, and bovids. These have been meticulously analyzed by the authors, aiming to spotlight the significant morphofunctional differences stemming from the adaptive changes imprinted on the system.

Porous ferroelectric lead zirconate-titanate (PZT) films are a promising material for various electronics applications. This study focuses on understanding how structure-directing agent (polyvinylpyrrolidone) can change structure and electrical properties of porous PZT films prepared by chemical solution deposition. The films with various porosity up to ~ 40 vol.% and pore connectivity changing from 3-0 to 3-3 were prepared and studied by capacitance-voltage, dielectric hysteresis, transient current, photocurrent, and local current techniques. We have found that the linear decrease in the material volume in a porous film is not the only factor governing film properties. The key role in changing electrical properties plays the creation of new internal grain boundaries. This research expands the understanding of physical phenomena in porous ferroelectric films and may enable the development of new materials and devices.

Species of the genus Kalanchoe have a long history of therapeutic use in ethnomedicine linked to their remarkable healing properties. Several species have chemical and anatomical similarities, often leading to confusion when they are used in folk medicine. This review aims to provide an overview and discussion of the reported traditional uses, botanical aspects, chemical constituents, and pharmacological potential of the Kalanchoe species. Published scientific materials were collected from the PubMed and SciFinder databases without restriction regarding the year of publication through April 2023. Ethnopharmacological knowledge suggests that these species have been used to treat infections, inflammation, injuries, and other disorders. Typically, all parts of the plant are used for medicinal purposes either as crude extract or juice. Botanical evaluation can clarify species differentiation and can enable correct identification and validation of the scientific data. Flavonoids are the most common classes of secondary metabolites identified from Kalanchoe species and can be correlated with some biological studies (antioxidant, anti-inflammatory, and antimicrobial potential). This review summarizes several topics related to the Kalanchoe genus, supporting future studies regarding other unexplored research areas. The need to carry out further studies to confirm the popular uses and biological activities of bioactive compounds is also highlighted.

This study scrutinizes the complexities of designing and exploring the potential energy surface (PES) of systems containing more than twenty atoms with planar tetracoordinate carbons (ptCs). To tackle this issue, we utilized an established design rule to design a Naphtho [1,2-b:4,3-b′:5,6-b′′:8,7-b′′′]tetrathiophene derivative computationally. This process began with substituting S atoms with CH– units, then replacing three sequential protons with two Si2+ units in the resultant polycyclic aromatic hydrocarbon polyanion. Despite not representing the global minimum, the newly designed Si8C22 system with four ptCs provided valuable insights into strategic design and PES exploration. Our results underscore the importance of employing adequate methodologies to confirm the stability of newly designed molecular structures containing planar hypercoordinate carbons.

Recently, there is a growing need for sensors that can operate autonomously, without the need for an external power source. This is especially important in applications where conventional power sources, such as batteries, are impractical or difficult to replace. Self-powered sensors have emerged as a promising solution to this challenge, offering a range of benefits such as low cost, high stability, and environmental friendliness. One of the most promising self-powered sensor technologies is L-S TENG, which stands for the liquid-solid triboelectric nanogenerator. This technology works by harnessing the mechanical energy generated by external stimuli such as pressure, touch, or vibration, and converting it into electrical energy that can be used to power sensors and other electronic devices. Therefore, self-powered based on L-S TENG, which provides numerous benefits such as rapidly responding, portability, cost-effectiveness, and miniaturization, is critical for increasing living standards and optimizing industrial processes. In this review paper, the working principle with three basic modes has been briefly introduced firstly. After that, affecting parameters to L-S TENG are reviewed based on the properties of the liquid and solid phases. With different working principles, L-S TENG has designed a lot of structure that works as a self-powered sensor for pressure/force change, liquid flow motion, concentration, and chemical detection or biochemical sensing. Moreover, the continuous output signal of TENG plays an important role in a real-time sensor that is vital to the growth of the Internet of Things.

The implications related to the fight against alien organisms often affect different sectors, from the economic to the landscape one or from the public health to the ecological one. This paper is an upgrade of our previous study focused on the evolution of the red palm weevil in a coastal urban area (central Italy); we investigate the evolution of this parasite in the following period (2013-2020), considering both the effectiveness of the chemicals used and their potential effects. With a multidisciplinary approach, on the one hand we carried out a spatio-temporal analysis to analyze the extent and mode of pest spread over time using historical aerial photos, freely available remote sensing images and field surveys, integrated in a GIS environment, and on the other hand we performed an assessment of the chemical risk associated with the substances used to protect the palms from the red weevil. The fight against weevil is now concentrated in specific areas (parks, relevant roads, villas, hotels, farmhouses, nurseries); the applied preventive chemical treatments are very effective in preserving the palms, but they show a toxic potential for all organisms. We discuss current local management of this pest focusing on the several aspects involve into the fight against this beetle in an urban area.

Weeds are a permanent component of anthropogenic ecosystems, which requires strict control to avoid the accumulation of their long–lasting seeds in the soil. With high crop infestation, many elements of crop production technologies (fertilization, productive varieties, growth stimulators, etc.) turn out to be practically meaningless due to high yield losses. Intensive use of chemical herbicides (CH) has led to undesirable consequences: contamination of soil and wastewater, accumulation of their residues in the crop, the emergence of CH-resistant populations of weeds. In this regard, the development of environmentally friendly CH with new mechanisms of action is relevant. Natural phytotoxins of plant or microbial origin may be directly explored in herbicidal formulations (biorational CH) or indirectly as scaffolds for nature-derived CH. This review considers: 1) the main current trends in the development of CH that may be important for enhancement of biorational herbicides; 2) advances in the development and practical application of natural compounds for weed control; 3) the use of phytotoxins as prototypes of synthetic herbicides. Some modern approaches such as computational methods of virtual screening and design herbicidal molecules, development of modern formulations, determination of molecular targets are stressed as important to make exploration of natural compounds more effective.

This work aims to investigate the effect of catalyst content and reaction time by catalytic upgrading from pyrolysis vapors of residual fat at 450 °C and 1.0 atmosphere, on the yields of reaction products, physicochemical properties (density, kinematic viscosity, refractive index, and acid value) and chemical composition of organic liquid products (OLP), over a catalyst fixed bed reactor, in semi pilot scale. Pellets of Red Mud chemically activated with 1.0 M HCl were used as catalysts. The experiments were carried out at 450 °C and 1.0 atmosphere, using a process schema consisting of a thermal cracking reactor of 2.0 L coupled to a catalyst fixed bed reactor of 53 mL, without catalyst and using 5.0, 7.5, and 10.0% (wt.) Red Mud pellets activated with 1.0 M HCl, in batch mode. Samples of liquid phase products were withdrawn during the course of reaction at 40, 50, 60, 70 and 80 min in order to analyze the process kinetics. The physicochemical properties (density, kinematic viscosity, acid value, and refractive index) of OLP were determined by official methods. The chemical functions present in OLP determined by FT-IR and the chemical composition by GC-MS. The thermal catalytic cracking of residual fat show OLP yields from 54.4 to 84.88 (wt.%), aqueous phase yields between 2.21 and 2.80 (wt.%), solid phase yields (coke) between 1.30 and 8.60 (wt.%), and gas yields from 11.61 to 34.22 (wt.%). The yields of OLP increases with increasing catalyst content while those of aqueous, gaseous and solid phase decreases. For all the thermal and thermal catalytic cracking experiments, the density, kinematic viscosity, and acid value of OLP decreases with increasing reaction time. The GC-MS of liquid reaction products identified the presence of hydrocarbons (alkanes, alkenes, cycloalkanes, and aromatics) and oxygenates (carboxylic acids, ketones, esters, alcohols, and aldehydes). For all the thermal and thermal catalytic cracking experiments, the hydrocarbon content within OLP increases with reaction time, while those of oxygenates decrease, reaching concentrations of hydrocarbons up to 95.35% (area.). The best results for the physicochemical properties (density, kinematic viscosity, and acid value) and the maximum hydrocarbon content of OLP were obtained at 450 °C and 1.0 atmosphere, using a catalyst fixed bed reactor, with 5.0% (wt.) Red Mud pellets activated with 1.0 M HCl as catalyst.

Reactive transport (RT) couples bio-geo-chemical reactions and transport. RT is important to understand numerous scientific questions and solve some engineering problems. RT is highly multidisciplinary, which hinders the development of a body of knowledge shared by RT modelers and developers. The goal of this paper is to review the basic conceptual issues shared by all RT problems, so as to facilitate advance along the current frontier: biochemical reactions. To this end, we review the basic equations to point that chemical systems are controlled by the set of equilibrium reactions, which are easy to model, but whose rate is controlled by mixing. Since mixing is not properly represented by the standard advection-dispersion equation (ADE), we conclude that this equation is poor for RT. This leads us to review alternative transport formulations, and the methods to solve RT problems using both the ADE and alternative equations. Since equilibrium is easy, difficulties arise for kinetic reactions, which is especially true for biochemistry, where numerous frontiers are open (how to represent microbial communities, impact of genomics, effect of biofilms on flow and transport, etc.). We conclude with the basic 10 issues that we consider fundamental for any conceptually sound RT effort.

The water quality of the river is becoming deteriorated due to human interference. It is essential to understand the relationship between human activities and land-use types to assess the water quality of a region. GIS has the latest tool for analyzing the spatial correlation. Land use land cover and change detection is the best illustration to show the human interactions on land features. The study assessed water quality index of upper Ganga River near Haridwar, Uttarakhand and spatially correlated them with changing land use to reach a logical conclusion. At the upper course of Ganga along 78 Km long from Kaudiyala to Bhogpur, water samples were collected from five stations. For water quality index the physicochemical parameters like pH, EC, DO, TDS, CaCO3-, CaCO3, Cl¯, Ca++, Mg++, Na+, K+, F-, Fe2+ were considered. The result of the spatial analysis was evaluated through error estimation and spatial correlation. The root mean square error between spatial land use and water quality index of selected sampling sites was estimated as 0.1443. The spatial correlation between land-use change and site-wise differences in water quality index has also shown a high positive correlation with R² = 0.8455. The degree of positive correlation and root mean square error has strongly indicated that the water quality of the river at the upper course of Ganga is highly impacted through human activities.

We introduce a number of techniques in quantitative convergent-beam electron diffraction under development by our group and discuss the basis for measuring interatomic electrostatic potentials (and therefore also electron densities), localised at sub-nanometre scales, with sufficient accuracy and precision to map chemical bonds in and around nanostructures in nanostructured materials. This has never before been possible as experimental measurements of bonding in quantum crystallography have hitherto always been restricted to homogeneous single-phased crystals.

By taking advantage of a stability criterion established recently, the critical temperature T_c is reckoned with help of the microscopic parameters, characterising the normal and superconducting electrons, namely the independent-electron band structure and a repulsive two-electron force. The emphasis is laid on the sharp T_c dependence upon electron concentration and inter-electron coupling, which might offer a practical route toward higher T_c values and help to understand why high-T_c compounds exhibit such remarkable properties.

The effectiveness of forest resources depends on the comprehensiveness and rationality of their consumption and processing into finished products. This article discusses a problem of utilising solid fir wood greenery residues generated during the industrial production of essential oils. Bioconversion is considered to be the most promising utilization method. The objective of this research was to study the chemical composition of bioconversion products of fir wood greenery-based substrates. The РР-3.2 strain of Pleurotus pulmonarius (Fr.) Quél was used as a biodestructor. In the process of bioconversion, the contents of polysaccharides and lignin substances is reduced to 38 and 28 % respectively. Up to 20 % of protein accumulates in bioconversion products of fir wood greenery. The amount of nucleic acids is not more than 1.5 g per 1 kg, the contents of heavy metals, such as mercury, cadmium, arsenic, lead, do not exceed maximum permissible concentration standards. The substrate weight loss reaches 15 %. When fallen leaves and post-extraction poplar bud residues are added to the substrate, the substrate-destroying activity of fungi rises, as well as the protein content increases by 3 %. The digestibility of products as a result of bioconversion increases 1.6–2.8 times depending on the substrate composition. The obtained data enable to recommend post-fermented substrates based on fir wood greenery and balsam poplar biomass for use as a protein feed additive.

Among other species, Black Soldier Fly (Hermetia illucens, HI, Diptera, Stratiomydae) has the great potential as food and feed ingredient in the EU, particularly thanks to its preference for organic waste as growth substrate. The production of insects as livestock feed or as food ingredient requires a strict monitoring of heavy metal content in the growth substrate in order to secure its safe. This study aims to investigate the presence of toxic metals cadmium, lead, mercury, arsenic, and nickel in HI prepupae and their growth substrates based on coffee roasting by-product and microlagae Schizochytrium sp. and Isochrysis sp. Analyses were carried out via graphite furnace atomic absorption spectrophotometry for Cd, Pb, Ni, and As, and via Direct Mercury Analyzer for Hg. All metal concentrations found in growth substrates were below the legal limit of undesirable substances in animal feed (2002/32/EC). Metals concentrations in HI prepupae were in the range (mg kg-1 wet weight): Cd 0.072–0.084, Pb 0.018–0.026, Hg 0.010–0.032, As 0.036–0.047, Ni 0.18–0.76. HI prepupae accumulate Cd, Pb and Hg, but our results indicate that the risk of exposure to metals from consumption of HI prepupae is relatively low and in compliance with European Union regulations.

A portable urea sensor for use in the fast flow condition was fabricated using porous polytetrafluoroethylene (PTFE) membranes coated with amine-functionalized parylene, parylene-A, by vapor deposition. To generate a specific electrochemical sensor signal from urea, the urea-hydrolyzing enzyme urease was immobilized on the parylene-A-coated PTFE membranes via chemical crosslinking using glutaraldehyde. The urease-immobilized membranes were assembled in a polydimethylsiloxane (PDMS) fluidic chamber, and a screen-printed carbon three-electrode system was used for electrochemical measurements. The success of urease immobilization was confirmed using fluorescence microscopy, scanning electron microscopy, and Fourier-transform infrared spectroscopy. The optimum concentration of urease for immobilization on the parylene-A-coated PTFE membranes was determined to be 48 mg/mL, and the optimum number of membranes in the PDMS chamber was found to be 8. Using these optimized conditions, we fabricated the urea biosensor and monitored urea samples under various flow rates ranging from 0.5 to 10 mL/min in the flow condition using chronoamperometry. To test the applicability of the sensor for physiological samples, we used it for monitoring urea concentration in the waste peritoneal dialysate of a patient with chronic renal failure, at a flow rate of 0.5 mL/min.

In this study, Li-Al-OH layered double hydroxide (LDH), which was prepared by solvent-free one-step mechanochemical reaction of LiOH and Al(OH)₃, was applied to remove boron from aqueous solution. Dry-grinding for 3 h at a rotational speed of 500 rpm, Li/Al molar 1/2 was the optimum condition to prepare highly crystalline of Li-Al LDH phase with no evident impure phases. Two milling products with Li/Al molar ratio at 1/2 and 2/2 were evaluated for boron adsorption. The results confirmed that Li/Al molar ratio 2/2 sample showed high boron adsorption capacity due to the physical adsorption of Li-Al-OH LDH and chemical synergism of phase gel Al(OH)₃. The adsorption isotherms, described by the Langmuir model, indicated maximum monolayer boron uptake capacity 45.45 mg/g, implying competitive adsorption capacity of the material in our experiment.

A comprehensive model for designing robust all-in-fiber microresonator-based optical sensing setups is illustrated. The investigated all-in-fiber setups allow light to selectively excite high-Q whispering gallery modes (WGMs) into optical microresonators, thanks to a pair of identical long period gratings (LPGs) written in the same optical fiber. Microspheres and microbubbles are used as microresonators and evanescently side-coupled to a thick fiber taper, with a waist diameter of about 18 µm, in-between the two LPGs. The model is validated by comparing the simulated results with the experimental data. A good agreement between the simulated and experimental results is obtained. As an application example, the sensing of the concentration of an aqueous glycerol solution is demonstrated. The model is general and by exploiting the refractive index and/or absorption characteristics at suitable wavelengths, the sensing of other substances or pollutants can be also predicted.

Nowadays, the study of preparing silica/rubber composites, which can be used in “green tire”, in energy saving method is fast-growing. In our work, silica modified by using alcohol polyoxyethylene ether (AEO) and 3-Mercaptopropyltriethoxysilane (K-MEPTS) together were investigated. Thermal gravimetric analyzer (TGA) result indicated that both AEO and K-MEPTS could be grafted on the silica surface. Raman spectroscopy confirmed that the AEO could generate a certain steric hindrance for the mercaptopropyl group on K-MEPTS. Silica modified by using AEO and K-MEPTS together can be completely co-coagulated with the rubber in preparing silica/natural rubber (NR) composites by latex compounding method. AEO can form a physical interface between silica and rubber; meanwhile, K-MEPTS can form a chemical interface between silica and rubber. The effects of chemical and physical interface between silica and rubber on dynamic and mechanical performances of silica/NR composites were also given in this research. A proper combination of physical and chemical interface between silica and NR can improve performances of silica/NR composites.

Gold nanoparticles (NPs) are among the most commonly employed metal NPs in biological applications, with their distinctive physicochemical features. Their extraordinary optical properties, stemming from the strong localized surface plasmon resonance (LSPR), contribute to the devel-opment of novel approaches in the areas of bioimaging, biosensing, and cancer research, especially for photothermal and photodynamic therapy. The ease of functionalization with various lig-ands provides a novel approach to the precise delivery of these molecules to targeted areas. Gold NPs ability to transfer heat and electricity positions them as valuable materials for advancing thermal management and electronic systems. Moreover, their inherent characteristics, such as in-ertness, give rise to the synthesis of novel antibacterial and antioxidant agents as they provide a biocompatible and low-toxic approach. Chemical and physical synthesis methods are utilized to produce gold NPs. The pursuit of more ecologically sustainable and economically viable large-scale technologies, such as environmentally benign biological processes referred to as green/biological synthesis, has garnered increasing interest among global researchers. Green synthesis methods are favorable among other synthesis techniques as they minimize the necessity for hazardous chemicals in the reduction process due to their simplicity, cost-effectiveness, energy efficiency, and biocompatibility. This article discusses the importance of gold NPs, their optical and conductivity properties, antibacterial, antioxidant, and anticancer properties, synthesis methods, contemporary uses, and biosafety, emphasizing the need to understand toxicology principles and green commercialization strategies.

The presence of fecal indicator bacteria in therapeutic mineral waters (TMWs) represents an important factor that can alter their chemical properties and therapeutic effect, correlated with an increased health risk for patients. The purpose of study was to evaluate the interrelationship between the level of contamination with coliform bacteria/Escherichia coli determined by the culture-dependent method and the concentrations of major ions, trace elements and gases in mineral waters that are used for curative or prophylactic purposes. Coliform bacteria showed a degree of survival modulated by the physical-chemical profile of TMWs, their viable count being statistically correlated with T°C, pH, TDS, EC and major ions (Mg2+, Ca2+, Fe2+, Cl-, HCO3-, SO42-). The prevalence of E.coli bacteria was not sen-sitive to the oscillation of the values of T°C; pH; TDS; EC of TMWs, but on the other hand, for the concentration variations of Cl-, HCO3-, total miner-alization from the composition of lakes/bathing pools, a positive correla-tion was identified with its numerical density. For sulfurous TMWs, the results showed a negative correlation between H2S concentration and the level of CB or E.coli, and in carbonated TMWs, CO2/CB values varied di-rectly proportionally, while E.coli evolved numerically independently of CO2 concentration fluctuations, as expected, being aerobe/facultative an-aerobic bacteria.

The sediments deposited at the lower reaches of 90 medium and minor rivers from 5 states along western India were analysed for mineralogy and, major and trace elements chemistry. Kaolinite followed by minor illite and gibbsite and traces of goethite and, smectite followed by minor kaolinite, illite and chlorite are characteristic of the clays from Archean-Proterozoic (A-P) terrain and Deccan Trap (DT) terrain, respectively. The sediments were depleted with Si, Ca, Mg, Na and K relative to that of Post Archean average Australian Shale. The SiO2/Al2O3 ratio suggests the sediments from A-P terrain resemble lateritic soils, while those from DT terrain are non-lateritic, chemically weathered soils. The weathering indices indicate intensely weathered and compositionally mature sediments from Kerala, Karnataka and Maharashtra and, intermediate to intensely weathered sediments from Goa and Gujarat. The sediments exhibit relatively high Th, U, La, Zr and Hf from A-P terrain and, high Sc, Cr, Co, Ni, V and Ga from DT terrain. The total trace element content (∑TE) was lower for the clay than silt fractions of sediments. The peak high ∑TE occur in the silt fraction of sediments from Kerala and Maharashtra. The Th/U and Rb/Sr ratios are controlled by the intensity of weathering and lithology of source rocks. The standard plots using trace elements reveal intermediate provenance between felsic and mafic source. Clay fractions from both terrains are more mafic implying mafic-component dominated sediments are transported to the adjacent Seas and Oceans. Therefore, it would be challenging to identify the clays transported from granitic terrain in the Oceans, using trace element chemistry.

Kiwifruit (Actinidia chinensis) cultivation is expanding worldwide being China, New Zealand and Italy the major producing countries. Halyomorpha halys, the brown marmorated stink bug, has been raising serious concerns to kiwifruit cultivation both in China and Italy. This study aimed at improving the chemical control efficacy against this pest by comparing two insecticide spray techniques (a conventional ray atomizer and a trumpet-modified atomizer adapted for localized spray application in kiwifruit). In fact, kiwifruit is often grown with a ‘pergola’ training system, which may reduce the effectiveness of insecticide penetration into the canopy. Experiments have been performed in naturally infested orchards of both Actinidia chinensis var. chinensis ‘Jintao’ and A. chinensis var. deliciosa ‘Hayward’ during two consecutive seasons. Furthermore, mesh cages, each containing three H. halys adults, were deployed in the orchards to assess the insects’ mortality at 1, 3, 7 and 10 days after the insecticide application with the two spray techniques. In the cultivar 'Jintao', the two systems performed similarly, while in the cultivar 'Hayward', an overall significantly higher insect mortality was recorded with the trumpet atomizer. The crop damage was also evaluated on both cultivars, simulating the grower insecticide applications with the two spray techniques. At harvest, no difference emerged between the spray techniques, which provided a significantly better protection compared to the untreated control. Further investigations in this direction are needed also considering the restriction of insecticidal active substances ongoing in European Union and the need to maximize the efficacy of the available tools.

Hydrogen gas (H2) has attracted attention as a next-generation clean energy source. Its efficient and safe preparation and utilization are crucial in both industry and organic chemistry. In this study, a Pt/CB-catalyzed MW-mediated continuous-flow hydrogenation reaction was developed using methylcyclohexane (MCH) as the reducing agent (hydrogen carrier). Alkynes, alkenes, nitro groups, benzyl esters, and aromatic chlorides were chemoselectively hydrogenated using Pt/CB under MW-assisted continuous-flow conditions. This methodology represents a safe and energy-efficient hydrogenation process, as it eliminates the need for an external hydrogen gas supply or heating jackets as a heat medium. Further application of MW-mediated continuous-flow hydrogenation reactions is a viable method for the efficient generation and utilization of sustainable energy.

Alkaloid-based urea derivatives were produced with high yield through the reaction of anabasine and cytisine with isoxazolylphenylcarbamates in boiling benzene. Their antitumor ac-tivity in combination with the commonly used six anticancer drugs namely cyclophosphane, fluorouracil, etoposide, cysplatine, ribomustine with different mechanisms of action was investi-gated. Based on the quantum chemical calculations data and molecular docking, hypotheses have been put forward to explain their mutual influence when affecting on the С6 rat glioma model cells.

This study investigates the potential of a hybrid nanofluid composed of MoS2 and ZnO nanoparticles dispersed in engine oil, aiming to enhance the properties of lubricant's chemical reaction with the Soret effect on stretching sheet under the influence of applied magnetic field. With the growing demand for efficient lubrication systems in various industrial applications, including automotive engines, the development of novel nanofluid-based lubricants presents a promising avenue for improving engine performance and longevity. However, the synergistic effects of hybrid nanoparticles in engine oil remain relatively unexplored. This research addresses this gap by examining the thermal conductivity, viscosity, and wear resistance of the hybrid nanofluid, shedding light on its potential as an advanced lubrication solution. By analyzing the dispersion stability and interaction mechanisms between nanoparticles and base oil, valuable insights are gained into the fundamental aspects governing the entertainment of hybrid nano lubricants. Overall, the objectives of studying hybrid nano lubricant MoS2+ZnO with engine oil aim to advance the development of more efficient and durable lubrication solutions for automotive engines, contributing to improved reliability, fuel efficiency, and environmental sustainability. Governing non-linear partial differential equations are simplified as ordinary differential equations by utilizing similarity variables. MATLAB Bvp4c technique is used to solve the obtained linear ODE equations. The outputs are presented through graphs and tables for various state variables. The comparative survey in all the graphs is presented for the nanofluid (MoS2/Engine oil) with the hybrid nanofluid (MoS2+ZnO/Engine oil). These graphs show the effect of various parameters M, Q, β, Pr, Ec, Sc, Sr, Kp, Kr and (hybrid nano lubricant parameter). The velocity profile diminished against the values of M, Kp, and β. Temperature profile rising with Ec and Q. reciprocally goes down to Pr. The concentration profile incremented with the value of Sr and decremented with the value of Sc, and Kr. With the increasing value of both f′ (η) and θ(η) increases. But in θ(η) hybrid nanofluid slows down with the higher value of .

Recent development for synthesis of bio-based long chain aliphatic polyesters by acyclic diene metathesis (ADMET) polymerization of α,ω-dienes, derived from plant oils and bio-based chemicals, like bis(10-undecenoate) with isosorbide, using ruthenium-carbene catalysts have been reviewed. Development of subsequent (one-pot) tandem hydrogenation afforded saturated polyesters under mild conditions. The polymerizations under bulk (without solvent, 80-90 ºC) or in ionic liquids (50 ºC) under vacuum conditions enabled synthesis of high molar mass polymers (Mn &gt;30,000 g/mol). The polymerization by molybdenum-alkylidene catalyst afforded the highest molecular weight polyesters (44000‒49400 g/mol, in toluene at 25 ºC) exhibiting promising tensile properties (strength and elongation at break) beyond polyethylene, polypropylene. Depolymerizations of these polyesters including closed loop chemical recycling were also demonstrated. Catalyst developments (more active, under mild conditions) play a key role for the efficient synthesis.

NiO-based nanomaterials have attracted a great deal of interest in view of various applications, that have stimulated the implementation of various synthetic approaches to control their chemico-physical properties as a function of the desired end-use. In this regard, their bottom-up preparation starting from suitable precursors plays an important role, but a molecular level in-sight into their reactivity remains an open challenge. In this study, we focus on the fragmentation of Ni(II) diketonate-diamine adducts, of interest as precursors for Ni(II) oxide systems, by com-bined electrospray ionization mass spectrometry (ESI-MS) with multiple collisional experiments (ESI-MSn) and theoretical calculations. The joint analyses revealed common features in the frag-mentation pattern of the target compounds: i) in the first-fragmentation, all three complexes form analogous base-peak cations by losing a negatively charged diketonate; in these cations, Ni-O and Ni-N interactions are stronger and the Ni positive charge is lower than in the neutral complexes; ii) the tendency of ligand electronic charge to migrate towards Ni further increases in the subsequent fragmentation processes, leading to the formation – in all three cases – of a tetracoordinated Ni environment involving an interesting cation-π intramolecular interaction.

Anthropogenic chemicals are fundamental to our standard of living in modern society. Unfortunately, some chemicals are persistent and can enter waste streams and ultimately the environment. Commonly used household products including pharmaceuticals and personal care products are an important source of contaminants. The aim of this study was to develop an “Up-the-pipe Solutions” framework to raise awareness about the presence and potential risks of chemicals found in household products to reduce their levels in waste streams or substitute them with less harmful alternatives. This approach based on The Natural Step framework and the concept of essentiality recognises the importance of engaging the community to raise awareness around the consequences of our daily activities and behavioural patterns that can lead to the release of persistent contaminants in main waste streams from the kitchen and bathroom and green wastes we generate.

Proteins in biological systems function at the interface of single molecule and bulk chemistry and thus provide novel insights into the basic physical chemistry of scaling and emergent phenomena. For example, a binary mechanical model based on the chemistry of muscle contraction unifies molecular mechanics and thermodynamics and provides an explicit solution to the Gibbs paradox. Using the same model system, here I show that chemical activities of molecular states have no effect on chemical kinetics or energetics. Specifically, while the concentration or number of molecules in a molecular state is widely thought to contribute to reaction free energies, here I show that it is not the physical presence of molecules that pushes a reaction forward but the number of microstates, , accessible in a chemical state that pulls a reaction toward equilibrium with an entropic force down an entropic funnel. With the derivation of an entropic contribution to chemical kinetics, I develop a novel chemical kinetic formulation that fully describes the chemical thermodynamics of both equilibrium and non-equilibrium reactions in terms of an a priori system reaction energy landscape.

This work aims to investigate the influence of reaction time and catalyst-to-residual fat ratio by catalytic upgrading from pyrolysis vapors of residual fat at 400 °C and 1.0 atmosphere, on the yields of reaction products, physicochemical properties (density, kinematic viscosity, and acid value) and chemical composition of bio-oils, over a catalyst fixed bed reactor of activated carbon pellets impregnated with 10.0 M NaOH, in semi pilot scale. The experiments were carried out at 400 °C and 1.0 atmosphere, using a process schema consisting of a thermal cracking reactor of 2.0 L coupled to a catalyst fixed bed reactor of 53 mL, without catalyst and using 5.0, 7.5, and 10.0% (wt.) activated carbon pellets impregnated with 10.0 M NaOH, in batch mode. Samples of liquid phase products were withdrawn during the course of reaction at 50, 60, 70, 80, 90, 100 and 120 minutes in order to investigate the process kinetics. The physicochemical properties (density, kinematic viscosity, and acid value) of bio-oils were determined by official methods. The chemical composition of bio-oils determined by GC-MS. The thermal catalytic cracking of residual fat show bio-oils yields from 55.55 to 30.22 (wt.%), aqueous phase yields between 2.83 and 3.19 (wt.%), solid phase yields between 13.56 and 9.75 (wt.%), and gas yields from 27.89 to 55.60 (wt.%). The yields of bio-oil decreases from 74.41 to 30.22% (wt.) with increasing catalyst-to-Tallow kernel oil ratio, while that of gaseous phase increases from 12.87 to 55.60% (wt.). For all the thermal and thermal catalytic cracking experiments, the density, kinematic viscosity, and acid value of bio-oils decreases as the reaction time increases varying from 0.9266 to 0.8220 g/cm³, 8.10 to 2.24 mm²/s, and 144.14 to 2.37 mg KOH/g. The GC-MS of liquid reaction products identified the presence of hydrocarbons (alkanes, alkenes, ring-containing alkanes, ring-containing alkenes, and aromatics) and oxygenates (carboxylic acids, ketones, esters, alcohols, and aldehydes). For all the pyrolysis and catalytic cracking experiments, the hydrocarbon selectivity in bio-oil increases with increasing reaction time, while those of oxygenates decrease, reaching concentrations of hydrocarbons up to 95.35% (area.). The best results for the physicochemical properties density, kinematic viscosity, and acid value were 0.8220 g/cm³, 3.03 mm2/s, and 2.37 mg KOH/g, respectively, with a maximum hydrocarbon concentration of 97.194% (area.) and 2.806% ketones (area.) were obtained at 400 °C and 1.0 atmosphere, 80 minutes, without catalyst. For the catalytic cracking experiments, the maximum hydrocarbon content of 75.763% (area.) and 17.041% (area.) carboxylic acids, 4.702% (area.) ketones (area.), and 2.494% (area.) non-identified oxygenates was obtained at 400 °C and 1.0 atmosphere, 90 minutes, using a catalyst fixed bed reactor, with 10.0% (wt.) activated carbon pellets impregnated with 10.0 M NaOH as catalyst.

For every three people on the planet there is approximately two Tonne (Te) of available plastic waste. We show that carbon recovery from polystyrene (PS) plastic is enhanced by the co-addition to solvents to grow carbon nanotubes (CNTs) by liquid injection chemical vapour deposition. Polystyrene was loaded up to 4 wt% in toluene and heated to 780 °C in the presence of a ferrocene catalyst and a hydrogen/argon carrier gas in a 1:19 ratio. High resolution transmission electron microscopy (HRTEM), scanning electron microscopy (SEM), thermogravimetric analysis (TGA) and Raman spectroscopy were used to identify multi-walled carbon nanotubes (MWCNTs). The PS addition in the range from 0 to 4 wt% showed improved quality and CNT homogeneity; Raman “Graphitic/Defective” (G/D) values increased from 1.9 to 2.3; mean CNT diameters increased from 43.0 to 49.2 nm; and maximum CNT yield increased from 11.3% to 14.2%. Since both the CNT diameters and the percentage yield increased with respect to polystyrene addition, we conclude that carbon from the PS contributes to the carbon within the MWCNTs. The electrical contact resistance of acid washed Bucky papers produced from each loading, ranged from 2.2 to 4.4 Ohm, with no direct correlation to PS loading. Due to this narrow range, the materials with different loading were mixed to create six wires of an Ethernet cable and tested using iPerf to give uplink and downlink speeds of ~99.5 Mbps, comparable to Cu wire of identical dimension (~99.5 Mbps). The lifecycle assessment (LCA) of CNT wire production was compared to copper wire production for the use case in a Boeing 747-400 over the lifespan of the craft. Due to their lightweight nature the CNT wires decreased the CO2 footprint by 21 kTonne (kTe) over the aircraft lifespan.

2,5-Di(hydroxymethyl)furan (DHMF) is a high-value chemical block than can be synthesized from 5-hydroxymethylfurfural (HMF), a platform chemical that results from the dehydration of biomass-derived carbohydrates. In this work, the HMF biotransformation capability of different Fusarium species was evaluated and F. striatum was selected to produce DHMF. The effects of the inoculum size, glucose concentration and pH of the media over DHMF production were evalu-ated by a 23 factorial design. A substrate feeding approach was found suitable to overcome the toxicity effect of HMF towards the cells when added at high concentrations (>75 mM). The pro-cess was successfully scaled-up at bioreactor scale (1.3 L) with excellent DHMF production yields (95%) and selectivities (98%). DHMF was purified from the reaction media with high recovery and purity by organic solvent extraction with ethyl acetate.

We have proposed a data-driven approach for designing mesoscale porous structures of Li-ion battery electrode with three-dimensional virtual structures and machine learning techniques. Over 2,000 artificial 3D structures assuming positive electrode composed of random packed spheres as active material particles are generated, and charge/discharge resistance has been evaluated using simplified Physico-chemical model. In this model, resistance from Li diffusion in active material particles (diffusion resistance), transfer resistance of Li+ in electrolyte (electrolyte resistance) and reaction resistance on the interface between active material and electrolyte are simulated based on mass balance of Li, Ohm’s law in and linearized Butler-Volmer equation, respectively. Using these simulation results, regression models via Artificial Neural Network (ANN) have been created in order to predict charge/discharge resistance from porous structure features. In this study, porosity, active material particle size and volume fraction, pressure in the compaction process, electrolyte conductivity, and binder volume fraction are adopted as features, associated with controllable process parameters for manufacturing battery electrode. As results, the predicted electrode resistance by ANN regression model is good agreement with the simulated values. Furthermore, sensitivity analysis and optimization of the process parameters have been carried out. The proposed data-driven approach could be a solution as a guiding principle for manufacturing battery electrode.

The chemical industry is an integral part of the world economy and a substantial income source for developing countries. However, existing regulations or the enforcement of these regulations, on controlling atmospheric pollutants sometimes may be insufficient, leading to the deterioration of surrounding ecosystems and to a quality decrease of the atmospheric environment. Previous works in this domain fail to generate executable solutions for inspection agencies due to practical challenges. In addressing these challenges, we introduce a so-called Chemical Plant Environment Protection Game (CPEP) to generate reasonable schedules of high-accuracy air quality monitoring stations for inspection agencies. First, Stackelberg Security Games (SSGs) are incorporated together with source estimation methods into this research. Second, high-accuracy air quality monitoring stations as well as gas sensors are modeled into the CPEP. Third, simplified data analysis on the regularly discharging of chemical plants is utilized to construct the CPEP. Finally, an illustrative case study is used to investigate the effectiveness of the CPEP Game, and a realistic case study is conducted to illustrate how the models and algorithms being proposed in this paper, work. Results show that playing a CPEP Game can reduce operational costs of high-accuracy air quality monitoring stations; moreover, playing the game leads to more compliance from the chemical plants towards the inspection agencies.

It was aimed evaluate the nutritive value of three foods (Cecropia sp., Pterodon sp., and Inga sp.), for sloths (Bradypus variegatus), based on in vitro gas production. After a 14-day adaptation period to these foods, approximately 500g of gastric contents were collected from three female sloths, processed, and incubated with food samples to evaluate digestibility and in vitro degradation kinetics. The neutral detergent fiber (NDFcp) was greater (P&lt;0,05) in the leaves of Cecropia sp. The non-fibrous carbohydrate contents were greater in Pterodon sp. The greatest cellulose content was found in the leaves of C. pachystachya, as well as lowest value for hemicellulose. There were differences in the in vitro digestibility of crude protein (P&lt;0.05), higher for Inga sp. In terms of kinetic parameters, Pterodon sp. demonstrated higher production of total gases (Vt) and digestion rates of fibrous carbohydrates (kdNFC) (P&lt;0.05), possibly related to the lower NDF content and higher values of soluble carbohydrates, which favored fermentative processes. The leaves of Pterodon sp. and Inga sp. demonstrated potential for feeding B. variegatus. Feeding B. variegatus with Cecropia sp., due to the NDF content, can cause negative effects on dry matter consumption.

Lead optimization in drug discovery is a crucial phase where initial hits are refined into compounds with improved pharmacological properties. While traditional methods rely on manual experimentation and modifications, AI-driven techniques have revolutionized this process by leveraging big data and predictive modeling. This review explores how AI-driven approaches accelerate lead optimization, showcasing examples like deep neural networks and reinforcement learning. Integration of multi-omic data and experimental validation further enhances AI-driven strategies. The future lies in refining these AI methods, democratizing tools, and interdisciplinary collaboration to streamline drug discovery and address medical needs efficiently.

Sanctuaries devoted to Asclepius were established and operated for almost a thousand years in various Greek and Roman cities throughout the Mediterranean region. The Asclepieion sanctuary in Lenta (formerly known as Ancient Lebena) in Crete was famous for receiving water from a sacred spring. In the Ancient Lebena, Levinaion was a famous centre for hydrotherapy, physiotherapy and a psychiatric hospital. In the present paper, we aim to assess the hydrochemical status of this sacred spring that holds a prominent position in archaeological and historical studies. The main objectives of this study are: Initially, to present supervisory evidence (archaeological, geological, hydrochemical) of an area that was a water resource management model for many centuries, carrying out therapeutic work. The second objective is to present and compare hydrochemical data in the last century, i.e. from 1915 to 2021. The third objective is to highlight and warn of an incipient saltwater intrusion in the area along the Lentas coast. The fourth objective is to propose an alternative and sustainable form of water resources management in the region that requires the study and rational utilization of the sporadic small water springs in the region. Our study focuses on a basic hydrochemical analysis of spring and borehole water in the remains of Levinaion in the Lentas region and their comparison with spare historical data of the sacred spring water, aiming to interpret the impact of the changes in the spring water resources that occurred in the last decades due to urban modernization. Our results highlight (i) visible fluctuations in chemical composition of borehole water samples, (ii) a neutral to alkaline pH in borehole waters, and an alkaline pH in spring waters, (iii) un-detectable arsenic of Lentas borehole water, unlike historical data of Lentas spring water, (iv) low values of dissolved radon of Lentas borehole water and spring water of Kefalovrysa, and (v) a timeless constant and hypothermic nature of the water of both sacred spring and borehole of Lenta, but also of Kefalovrysa spring. The recorded historical data, i.e. from 1915 to 1957, due to the absence of substantial anthropogenic activity in the area, can be used as reference values (natural background levels, NBLs) for the Lentas area. Our findings emerge with the need to bring again the flowing spring water of the sacred spring of Lentas in its original form through sustainable management and re-discover its beneficial therapeutical effects.

This study aims to evaluate the effect of different drying methodologies (room, microwave, convective, oven and freeze-drying) on the chemical composition, the microbiological quality of extracts and the biological activities namely clotting milk and antioxidant activities for both spontaneous and cultivated Onopordum nervosum ssp. platylepis. The results showed that the drying methodology has significantly affected the phenolic composition. Freeze dried flowers showed the best amounts of total phenols, flavonoids and condensed tannins followed by the microwave dried flowers. However, the latest presented the lowest protein content. Finally, the biological activities were significantly dependent on the used drying process. The effective concentration EC50 values let to classify the samples according to their decreasing power to inhibit DPPH free radicals: dryer<oven<room <microwave<freeze-drying. The drying process significantly affected the clotting milk activity, freeze dried flowers showed the highest activity. All the obtained results do not reveal a significant difference between cultivated and spontaneous plants.

Protein-protein interactions (PPIs) are associated with various diseases; hence, they are important targets in drug discovery. However, the physicochemical empirical properties of PPI-targeted drugs are distinct from those of conventional small molecule oral pharmaceuticals, which adhere to the ”rule of five (RO5).” Therefore, developing PPI-targeted drugs using conventional methods, such as molecular generation models, is difficult. In this study, we propose a molecule generation model based on deep reinforcement learning, specialized for generating PPI inhibitors. By introducing a scoring function that can represent the properties of PPI inhibitors, we successfully generated potential PPI inhibitor compounds. The generated virtual compounds possess the desired properties for PPI inhibitors, and show similarity to commercially available PPI libraries. These generated virtual compounds are freely available as a virtual library.

This research assesses the classification of Arabic coffee into three primary variations (light, medium, and dark) using simulated data based on actual measurements of color information, antioxidant laboratory tests, and chemical composition tests. Two types of simulated data were generated, with the standard deviation of the measures varied. Multiple classifiers were used for classification. The findings demonstrate the use of color information in accurately distinguishing Arabic coffee types. The different CIE color values, as well as the excellent connection between color information and coffee classes, lead to flawless classification results. However, depending primarily on antioxidant information results in lower classification performance, with variability amongst classifiers due to increasing data complexity. Chemical composition information, on the other hand, possesses outstanding discriminatory strength, allowing faultless classification on its own. Certain characteristics, such as crude protein and crude fiber, show strong correlations and are critical in the classification of coffee types. Based on the findings, it is recommended to create a mobile application that uses image recognition to analyze coffee color while providing chemical composition information. End users, such as consumers, will be able to make informed judgments regarding their coffee preferences owing to this application.

The processes of the sublimation and thermal decomposition of the 1‐ethyl‐3‐methylimidazolium hexafluorophosphate ionic liquid (EMImPF6) were studied by a complex approach including Knudsen effusion mass spectrometry, IR and NMR spectroscopy, and quantum chemical calculations. It was established that the vapor over liquid phase primarily consists of decomposition products under equilibrium conditions. Otherwise, the neutral ion pairs are the only vapor components under Langmuir conditions. To identify the nature of the decomposition products an experiment on the distillation of the ionic liquid was performed and the collected distillate was analyzed. It was revealed by the IR and NMR spectroscopy that EMImPF6 decomposes to substituted imidazole‐2‐ylidene (C6N2H10PF5) and HF. The measured vapor pressure of C6N2H10PF5 reveals a very low activity of the decomposition products (&lt;10–4) in the liquid phase. The absence of significant accumulation of decomposition products in the condensed phase makes it possible to determine the enthalpy of sublimation of the ionic liquid assuming its unchanged activity. The thermodynamics of the EMImPF6 sublimation was studied by Knudsen effusion mass spectrometry. The formation enthalpy of EMImPF6 in ideal gas state was found from combination of the sublimation enthalpy and formation enthalpy of ionic liquid in the condensed state. The obtained value is in good agreement with those calculated by quantum chemical methods.

The RHAPS project was launched in 2019 with the major objective to identify specific properties of the fine atmospheric aerosol from combustion sources that are responsible for toxicological effects and can be used as new metrics for health-related outdoor pollution studies. In this paper, we present the overall methodology of RHAPS, and introduce the phenomenology and the first data observed. A comprehensive physico-chemical aerosol characterization has been achieved by means of high-time resolution measurements (e.g. number size distributions, refractory chemical components, elemental composition,) and low-time resolution analyses (e.g. oxidative potential, toxicological assays, chemical composition,…). Preliminary results show a high complexity in the relations observed, the link between air quality and toxicological endpoints being not obvious. We explore data from different points of view: source apportionment of PM1 and the role of source emissions on aerosol toxicity, the oxidative potential as a predictive variable for PM1 toxicity with focus on the secondary organic aerosol possessing redox-active capacity, exposure-response relationships for PM1, and air quality models to forecast PM1 toxicity. We provide a synthesis of results with the outlook to companion papers where data are analyzed in more detail.

This article addresses the problem of formation control of a quadrotor and one (or more) marine vehicles operating at the surface of the water with the end goal of encircling the boundary of a chemical spill, enabling such vehicles to carry and release chemical dispersants used during ocean cleanup missions to break-up oil molecules. Firstly, the mathematical models of the Medusa class of marine robots and quadrotor aircrafts are introduced, followed by the design of single vehicle motion controllers that allow these vehicles to follow a parameterized path individually using Lyapunov based techniques. At a second stage, a distributed controller using event triggered communications is introduced, enabling the vehicles to perform cooperative path following missions according to a pre-defined geometric formation. In the next step, a real time path planning algorithm is developed that makes use of a camera sensor, installed on-board the quadrotor. This sensor enables the detection in the image of which pixels encode parts of a chemical spill boundary and use them to generate and update in real time a set of smooth B-spline based paths for all the vehicles to follow cooperatively. The performance of the complete system is evaluated by resorting to 3-D simulation software, making it possible to simulate visually a chemical spill. Results from real water trials are also provided for parts of the system, where two Medusa vehicles are required to perform a static lawn-mowing path following mission cooperatively at the surface of the water.

Antimicrobial use (AMU) is one of the major drivers of emerging antimicrobial resistance (AMR). Surveillance of AMU, a pillar of AMR stewardship (AMS), helps devise strategies to mitigate AMR. This descriptive, longitudinal retrospective study quantified the trends in human antibiotic utilization between 2010 and 2016 using data on all antibiotics imported for systemic human use into Tanzania's mainland. Regression and time series analyses were used to establish trends in antibiotics use. A total of 12,073 records for antibiotics were retrieved, totaling 154.51Daily Defined Doses per 1,000 inhabitants per day (DID) with a mean (± standard deviation) of 22.07 (±48.85) DID. The private sector contributed 93.76%% of utilized antibiotics. The top-ranking antibiotics were amoxicillin, metronidazole, tetracycline, ciprofloxacin and cefalexin. The DDIs and percentage contribution of these antibiotics were 53.78 (34.81%), 23.86 (15.44), 20.53 (13.29), 9.27 (6.0) and 6.94 (4.49), respectively. The time series model predicted significant increase in utilization(p-value =0.002). The model forecasted that by 2022, the total antibiotics consumed would reach 89.6 DIDs, corresponding to a 13-fold increase compared to 2010. Government intervention to curb inappropriate antibiotic utilization to mitigate the rising threat of antibiotic resistance should focus on implementing AMS programs in pharmacies and hospitals in Tanzania.

The New Zealand brushtail possum (Trichosurus vulpecula), introduced from Australia in the 1850s, is an invasive species that is widespread throughout New Zealand and forms the largest self-sustained reservoir of bovine tuberculosis (Mycobacterium bovis) in the wild. Conservation and agricultural authorities regularly apply a series of population control measures to suppress brushtail possum populations. The evolutionary consequence of more than half a century of intensive population control operations on the species genomic diversity and population structure is hindered by a paucity of available genomic resources for the species. This study is the first to characterise the functional content and diversity of brushtail possum liver and brain cerebral cortex transcriptomes. Raw sequences from hepatic cells and cerebral cortex were assembled into 58,001 and 64,735 transcripts in hepatic cells and cerebral cortex, respectively. Functional annotation and polymorphism assignment of the assembled transcripts demonstrated a considerable level of variation in the core metabolic pathways that represent potential targets for selection pressure exerted by chemical toxicants. This study suggests that the brushtail possum population in New Zealand harbours considerable levels of variation in metabolic pathways that could potentially promote the development of tolerance against chemical toxicants.

The combination of chemical cross-linking and mass spectrometry is currently a progressive technology for deriving structural information of proteins and protein complexes. In addition, chemical cross-linking is a powerful tool for stabilizing macromolecular complexes for single particle cryo-electron microscopy. Broad pallets of cross-linking chemistry, currently available for the majority of cross-linking experiments, still rely on the amine-reactive N-hydroxysuccinimide esters targeting mainly N-termini and lysine side chains. These cross-linkers are divided into two groups: water soluble and water insoluble; and research teams prefer one or another speculating on the benefits of their choice. However, the effect of cross-linker polarity on the outcome of cross-linking reaction has never been studied. Herein, we use both polar (bis(sulfosuccinimidyl) glutarate) and non-polar (disuccinimidyl glutarate) cross-linkers and systematically investigated the impact of cross-linker hydrophobicity on resulting distance constraints, using bovine serum albumin as a model protein.

The radiosensitivity of biological systems is strongly affected by the system oxygenation. On the nanoscopic scale and molecular level, this effect is considered to be strongly related to the indirect damage of radiation. Even though particle track radiolysis has been the object of several studies, still little is known about the nanoscopic impact of target oxygenation on the radical yields. We present here an extension of the chemical module of the Monte Carlo particle track structure code TRAX, taking into account the presence of dissolved molecular oxygen in the target material. The impact of the target oxygenation level on the chemical track evolution and the yields of all the relevant chemical species is studied in water under different irradiation conditions: different linear energy transfer (LET) values, different oxygenation levels, and different particle types. Especially for low LET radiation, a large production of two highly toxic species (HO₂^• and O₂^•− ), which are not produced in anoxic conditions, is predicted and quantified in oxygenated solutions. The remarkable correlation between the HO₂^• and O₂^•− production yield and the oxygen enhancement ratio observed in biological systems suggests a direct or indirect involvement of HO₂^• and O₂^•− in the oxygen sensitization effect. The results are in agreement with available experimental data and previous computational approaches. An analysis of the oxygen depletion rate in different radiation conditions is also reported.

In extant biology, biopolymers perform multiple crucial functions. The biopolymers are synthesized by enzyme-controlled biosystems that would not have been available at the earliest stages of chemical evolution and consist of correctly sequenced and/or linked monomers. Some of the abiotic “messy” polymers approximate some functions of biopolymers. Condensation polymers are an attractive search target for abiotic functional polymers since principal polymers of life are produced by condensation and since condensation allows for the accurate construction of high polymers. Herein the formation of hyperbranched polyesters that have been previously used in the construction of enzyme-like catalytic complexes is explored. The experimental setup compares between the branched polyesters prepared under mild continuous heating and the wet-dry cycle conditions. The results reveal that period wetting during which partial hydrolysis of the polyester occurs, helps control the chain growth and retards the gel transition. It is significant to the origin of life studies that environmental, prebiotically plausible conditions could achieve such control without enzymes or a skilled chemist. As expected in marginally controlled systems, the identification of each component of the heterogeneous system has proved challenging, but it is not crucial for drawing the conclusions.

In this study, the efficiency of an anaerobic treatment system for wastewater from a South African poultry slaughterhouse was evaluated using a lab-scale static granular bed reactor (SGBR). The down-flow SGBR (2 L) was operated continuously for 138 days under mesophilic conditions (35-37 ˚C), at hydraulic retention times (HRTs) ranging from 24 to 96 h and average organic loading rates (OLRs) of 0.78 to 5.74 g COD/L.day. The SGBR achieved an average chemical oxygen demand (COD) removal efficiency of 80% and the maximum COD removal achieved was 95%, at an HRT of 24 h and average OLR of 5.74 g COD/L.day. The optimization of the SGBR, with regard to a suitable HRT and OLR, was determined using response surface methodology (RSM). The optimal SGBR performance with regard to the maximum COD removal efficiency was predicted for an OLR of 12.49 g COD/L.day and a HRT of 24 h, resulting in a 95.5% COD removal efficiency. The model R2 of 0.9638 indicated that the model is a good fit and is suitable to predict the COD removal efficiency for the SGBR.

Continuous research into the availability of phosphorus (P) in forest soil is critical for sustainable management of forest ecosystems. In this study, we used sequential chemical extraction and 31P-nuclear magnetic resonance spectroscopy (31P-NMR) to evaluate the form and distribution of inorganic P (Pi) and organic P (Po) in Casuarina forest soils of a subtropical coastal sand dune at Houlong in Taiwan. The soil samples were collected from humic (+2-0 cm) and mineral layers (mineral-I: 0-10, mineral-II: 10-20 cm) at two topographic locations (upland and lowland) by elevation. Sequential chemical extraction revealed that the NaOH-Po fraction, as moderately recalcitrant P, was the dominant form in humic and mineral-I layers in both upland and lowland soils, whereas the cHCl-Pi fraction was the dominant form in the mineral-II layer. Resistant P content, including NaOH-Pi, HCl-Pi, cHCl-Pi, and cHCl-Po fractions, was higher in the upland than lowland in the corresponding layers; however, labile P content, NaHCO3-Po, showed the opposite pattern. Content of resistant Pi (NaOH-Pi, HCl-Pi, and cHCl-Pi) increased significantly with depth, but that of labile Pi (resin-Pi and NaHCO3-Pi) and recalcitrant Po (NaHCO3-Po, NaOH-Po, and cHCl-Po) decreased significantly with depth at both locations. 31P-NMR spectroscopy revealed inorganic orthophosphate and monoesters-P as the major forms in this area. The proportions of Pi and Po evaluated by sequential chemical extraction and 31P-NMR spectroscopy were basically consistent. The results indicated that the soils were in weathered conditions. Furthermore, the P distribution and forms significantly differed between the upland and lowland by variation in elevation and eolian aggradation effects in this coastal sand dune landscape.

Different organisms, cell types, and even similar cell lines can dramatically differ in resistance to genotoxic stress. This testifies to the wide opportunities for genetic and epigenetic regulation of stress resistance. These opportunities could be used to increas the effectiveness of cancer therapy, develop new varieties of plants and animals, and search for new pharmacological targets to enhance human radioresistance, for example, for -manned deep space expeditions. Based on the comparison of transcriptomic studies in cancer cells, in this review we propose that there is a high diversity of genetic mechanisms of development of genotoxic stress resistance. This review focused onpossibilities and limitations of the proposed regulation of the resistance of normal cells whole organisms to genotoxic and oxidative stress by overexpressing of stress-response genes. Moreover, the existing experimental data on the effect of such overexpression on the resistance of cells and organisms to various genotoxic agents has been analyzed and systematized. We suggest that the recent advances in the development of multiplex and highly customizable gene overexpression technology that utilizes the mutant Cas9 protein and the wealth of available data on gene functions and their signal networks open new opportunities for research in this field.

Many of engineering’s problems are about to optimise equations, functions and process models equations which appear on common or even complex science’s cases. Most applied optimisation methods nowadays can only be used on particular cases, so the main objective of this article is to define a computational method that can optimise or even find target values for specified objective functions and variables, by just using computer effort. Chemical plants involve many differential equations and they can be optimised with more facility now. On this paper, there are shown as example, an optimisation for a chemical reactor, which is found the optimal temperature and volumetric flow rate of feed, for the given objective function being the composition of the desired product. Named Domain’s Sweep, it is an algorithm that evaluate given(s) mathematical function(s) and/or equation(s) by varying your(s) independent variable(s) through loops with a given step size and solving it after closing the degrees of freedom, and finally, with some condition statements, store all the optimum values of given or created objective functions with its respective independent variables. In another words, the user create an objective function and this method find the function’s maximum, minimum or a certain chosen target value, even if it does not have an inflection point in the given search interval of the independent variables.

In this paper, we explore a straightforward two-step method to produce high purity, vertically aligned multi-walled carbon nanotubes (MWCNTs) via chemical vapor deposition (CVD). Two distinct solutions are utilized for this CVD method: a catalytic solution consisting of ferrocene and acetonitrile (ACN), and a carbon source solution with camphor and ACN. The vapors of the catalytic solution inserted in the reaction chamber through external boiling, result in a floating catalyst CVD approach that produces vertically aligned MWCNTs in a consistent manner. MWCNTs are grown in a conventional CVD horizontal reactor, at 850°C under atmospheric pressure, and characterized by Raman spectroscopy, Scanning Electron Microscopy (SEM) and Thermogravimetric Analysis (TGA). Coating the MWCNTs with polymethyl methacrylate (PMMA) while still on the Si substrate, retains the structure and results in a flexible, conductive thin film suitable for electrodes. The film is 62 μm thick and stable in aqueous solutions, capable of withstanding further processes such as electropolymerization with polyaniline, to be used for energy storage applications.

The açaí (Euterpe oleracea Mart.) is a native fruit of the Amazon that is well-known due to its commercial value. Its production chain is centered in the state of Pará, largely supplied by extractivism. The processing of açaí fruits in nature generates huge amount of solid waste, which can pose serious risks to the environment if not used and managed properly. Due to a small number of systhematic studies on the effect of chemical activation by pyrolysis of açaí seeds and fibers, and with the aim of providing a basis for future applications of the waste generated by processing of açaí fruits, the present work proposes a study of the pyrolysis of açaí seeds and fibers and the physicochemical and compositional characterization of the aqueous phase products. In this way, açaí seeds were collected from a local artisan processing facility in the city of Belém, PA. The seeds were dried at 105°C until constant weight, and subsequently, the fibers were separated from the seeds in a rotating drum. The seeds and fibers were impregnated with NaOH solutions at 0.5M, 1.0M, and 2.0M, and then pyrolyzed at a laboratory scale at 450 °C and 1 atm. The liquid products from pyrolysis were characterized through acidity index analysis, Fourier-transform infrared spectroscopy, and gas chromatography. The increase in the concentration of the impregnating agent resulted in an increase in bio-oil yield from both the seeds and fibers, rising from 3.3% (raw seeds) to 6.6% (seeds impregnated with 2M NaOH) and from 1.2% (raw fibers) to 3.7% (fibers impregnated with 2M NaOH). The yield in the aqueous phase after biomass pyrolysis showed an inverse behavior to the bio-oil yield, decreasing from 33.7% (raw fibers) to 21.2% (fibers impregnated with 2M NaOH) and from 41% (raw seeds) to 37.5% (seeds impregnated with 2.0M NaOH). High acidity levels were found in the aqueous phase samples and bio-oils derived from the seeds and fibers, which decreased as the concentration of the impregnating agent increased. The increase in the concentration of the impregnating agent (NaOH) influenced the chemical composition of the obtained liquid products, leading to a decrease in oxygenated compounds and an increase in nitrogenous compounds in both experimental matrices, which was also evidenced by the reduction in acidity.

The annual demand for fibres continues to rise worldwide. Consequently, more and more fibres must be produced to meet this demand, most of which are melt-spun polymeric man-made fibres. [1] Smooth filaments made of polymers are mainly used for technical applications in industry. For use in clothing or home textiles, for example, a texturing process is used to give the filaments a crimp and thus a feel like that of natural fibres. In this state, they can be processed together with natural fibres and used in textiles. Partially oriented yarns (POY) are of great importance in tex-turing. The yarns are mainly crimped with the help of the so-called false-twist texturing process (FTTP). [2] Since POY accounts for about 60 % of the melt-spun filament yarn produced world-wide, the FTTP is the most important texturing process in the textile industry [3]. In this paper, the main components of false-twist texturing (FTT) machines are explained along with the state of the art and research for each component and its influence on the process. Relevant patents are dis-cussed as well as process optimisation techniques, innovative polymers and yarn types recently used in FTT, followed by a conclusion and an outlook for the process.

The 70/30 copper–nickel alloy is mainly used in critical parts with more demanding conditions in marine settings. There is a need for innovative methods that offer fast production and cost-effectiveness to supplement current copper–nickel alloy manufacturing processes. In this study, we employ wire-arc additive manufacturing (WAAM) to fabricate the 70/30 copper–nickel alloy. The as-built microstructure is characterized by columnar grains with prominent dendrites and chemical segregation in the inter-dendritic area. The aspect ratio of the columnar grain increases with increasing travel speed (TS) at the same wire feed speed (WFS). This is in contrast to an equiaxed grain structure with a more random orientation of conventional sample. The sample built with a WFS of 8 m/min, TS of 1000 mm/min, and a track distance of 3.85 mm exhibits superior corrosion properties in the 3.5 wt% NaCl solution compared to the conventional one, as evidenced by a higher film resistance and breakdown potential, along with a lower passive current density of the WAAM sample. The corrosion morphology reveals the critical roles played by the nickel element unevenly distributed between the dendrite core and inter-dendritic area.

Siliceous sandstones used in Khmer temples such as the Prasat Basset, Wat Ek Phnom, Phnom Banan temples in Battambang Province, Phnom Chisor and Ta Prohm temples in Ta Keo Province, and Wat Nokor Bachey temple in Kampong Cham Province in Cambodia were investigated in this study. Chemical composition analyses and magnetic susceptibility measurements were conducted for the sandstone blocks used in these temples. Siliceous sandstone is a primary construction material in all investigated temples. Two types of siliceous sandstone, pale brown and red, were found. Pale brown siliceous sandstone was used for the construction of all the investigated temples. In contrast, red siliceous sandstone was found only in the Wat Ek Phnom, Prasat Basset, and Phnom Banan temples. It is suggested that the pale brown siliceous sandstone originated from the Phra Wihan Formation within the Khorat Group. Based on the chemical composition analysis, the pale brown siliceous sandstone in the Ta Prohm temple at Tonle Bati and the Wat Nokor Bachey temple may have been sourced from the lower level of the Phra Wihan Formation. In contrast, the pale brown siliceous sandstone used in the Prasat Basset, Wat Ek Phnom, and Phnom Banan temples was likely sourced from the upper level. The origin of the red siliceous sandstone is proposed to be from the Sao Khua Formation, which is situated above the Phra Wihan Formation.

One of the most widely available and extensively produced varieties of industrial hemp, which generates a substantial amount of consumer-increasing waste in the form of hemp cellulose. In this study, recycling with a compressed and high-speed method that combines crushing and alkali treatment effectively converts leftover hemp fiber into ultrafine powder. SEM (Scanning Electron Microscopy), AFM (Atomic Force Microscope), FTIR (Fourier-transform Infrared Spectroscopy), and XRD (X-ray Diffraction) examined the original morphology of hemp fiber treated with alkali, fiber heated to 200 ℃, and crushed powder. Particle size, crystallinity, fiber surface, and strength increased and decreased. It became apparent that fiber strength decreased and fiber roughness significantly increased after alkali treatment. Fiber increased significantly, and crystallinity decreased after crushing. It was simple and effective for converting the leftover hemp fiber into micron-sized powder. In about 3 to 5 minutes, approximately 1 kg of dry ultrafine powder with a particle size of 10.44 μm was produced. This production method will significantly enhance future industrial applications of waste hemp fiber.

The Mahuagou gold deposit is among the most important gold deposits in the core of Huangling Anticline. However, the geochemical exploration on the surface of the mining area presents challenges due to the thin overburde.This paper focuses on the overburden soil of Fengxiangshugou (FXS) – Mahuanggou (MHG) section as the research object, utilizes chemical form analysis of gold, soil halogen survey, and heat-released mercury survey to determine the key deep-penetrating geochemical methods for mining area. The results indicated that Si and Al components of samples exhibit minimal variation, suggesting that drift loads did not influence the overburden soil. Based on the systematic clustering, As, Sb, Mo, Bi, W and Hg emerge as ore-body or ore-belt front elements of hydrothermal gold deposits. In the study area, the predominant chemical form of gold in soil is the strong organic bond. Compared to the total amount, strong organic bound gold and heat-released mercury show higher anomaly contrasts, making them crucial indicators of faults, intrusions and hidden ore bodies. Consequently, chemical form analysis of gold and heat-released mercury surveys can enhance the anomaly contrast, proving beneficial for geochemical prospecting for weak anomalies in this area.

This paper presents the concept of a novel adaptable sensing solution currently being developed under the EU Commission founded PHOTONGATE project. This concept will allow to quantify multiple analytes of the same or different nature (chemicals, metals, bacteria, etc.) in a single test with levels of sensitivity and selectivity at/or over those offered by current solutions. PHOTONGATE relies on two core technologies: a bio-chemical technology (molecular gates) which will confer the specificity and, therefore, the capability to be adaptable to the analyte of interest, and which combined with porous substrates will increase the sensitivity, and a photonic technology based on Local Surface Plasmonic Resonance (LSPR) structures serves as transducer for light interaction. Both technologies are in the micron range, facilitating the integration of multiple sensors within a small area (mm²). The concept will be developed for its application in health diagnosis and food safety sectors. It is thought as an easy-to-use modular concept, which will consist of the sensing module, mainly of a microfluidics cartridge that will house the photonic sensor, and a platform for fluidic handling, optical interrogation, and signal processing. The platform will include a new optical concept, fully Europe Union Made, avoiding optical fibers and expensive optical components.

Due to the low content, few studies are focused on the essential oils (EOs) of Phlomoides rotata (Benth. ex Hook. f.) Mathiesen (syn. Lamiophlomis rotata (Benth.) Kudô. This plant has been used to treat rheumatic arthritis and grasserie in China. However, such EOs may have important pharmacological activities such as anti-cancer. To identify the chemical markers (CM) in the EOs and evaluate their antioxidant activities (AAs), we firstly conduct a thoroughly investigation on their chemicals and AAs, to the best of our knowledge. Light yellow EOs with fresh and elegant smell are obtained by hydro-distillation with average yield 0.11% (volume mL/weight g). The crystals are separated from the EOs through cryoprecipitation, respectively. A total of 81 components are qualified and quantified in the EOs, crystals and EOs removed crystals, in which 44 ones are first reported. As for content, the main compounds are long-chain fatty acids (FAs) and their esters. The most abundant one n-hexadecanoic acid (palmitic acid, PA) accounting for 43.15-54.8%, 58.49-64.57% and 15.9-41.1%, in the EOs, crystals and EOs removed crystals, respectively. Seven compounds including PA, tetradecanoic acid, linoleic acid, oleic acid, methyl hexadecanoate, hexahydrofarnesyl acetone and phytol can be chosen a the CMs in these EOs. The AAs are evaluated through in vitro assays. PA presents pro-oxidant activities in a concentration dependence manner. Usually, the EOs removed crystals demonstrate stronger AAs, and the crystals demonstrate weaker AAs compared with that of the corresponding EOs, which is related to the different content of PA in these samples. This study can give some hints for the utilization of such EOs which are abundant in FAs such as PA.

Development and implementation of safe natural alternatives to synthetic pesticides are urgent needs that will provide ecological solutions for control of plant diseases, bacteria, viruses, nematodes, pests, and weeds, to ensure economic stability of the farmers and food security as well as protection of the environment and human health. Unambiguously, production of botanical pesticides will allow sustainable and efficient use of natural resources and finally decrease the use of chemical inputs and burden. This is underlined by the strict regulations on pesticide residues in agricultural products and harmonized with the Farm to Fork strategy aimed to reduce pesticide use by 55%, by 2030. Recognizing the urgent need for natural pesticides development, this work is an overview of the current research on the valorization of Mediterranean plants as potential source of biopesticides. More specifically, the extraction methods, the chemical composition, the biopesticidal activity, the commonly used assays for evaluating the antimicrobial, the pesticidal, the repellant and the herbicidal activity of plant extracts as well as toxicological and safety aspects of biopesticides formulation are discussed in detail. Finally, the aspects that have not yet been investigated or are under- investigated and future perspectives are highlighted.

The one-to-one structural correspondence between any conjugated hydrocarbon CnHm and the borane BnHm+n is extended here, with the B3LYP/cc-pVDZ model, to pure conjugated carbon systems with the example of buckminsterfullerene C60 with the corresponding icosahedral isoelectronic system closo-borane B60H60, and the fluorine substituted systems B60F30H30 and B60F60 , all with icosahedral Ih symmetry. All systems correspond to energy minima in the potential energy hypersurface, except for B60(F30)in(H30)out . Selected electronic structure methods are used to characterize all systems: molecular electrostatic potentials (MEP), atomic charges, bond orders, and topological properties of the electron density within quantum theory of atoms-in-molecules (QTAIM) and electron-localization function (ELF) theory. In the particular case of B60H60 we use the recently developed Hückeloid model to characterize this system. The stability of the energy minimum icosahedral structure B60F60 could have an origin in F···F attractive interactions of the inner fluorine atoms of the cage.

Transparent conducting oxides (TCO) with high electrical conductivity and at the same time high transparency in the visible spectrum are an important class of materials widely used in many devices requiring a transparent contact such as light-emitting diodes, solar cells and display screens. Since the improvement of electrical conductivity usually leads to degradation of optical transparency, a fine-tuning sample preparation process and a better understanding of the correlation between structural and transport properties is necessary for optimizing the properties of TCO for use in such devices. Here we report a structural and magnetotransport study of tin oxide (SnO₂), a well-known and commonly used TCO, prepared by a simple and relatively cheap Atmospheric Pressure Chemical Vapour Deposition (APCVD) method in the form of thin films deposited on soda-lime glass substrates. The thin films were deposited at two different temperatures (which were previously found to be close to optimum for our setup), 590 °C and 610 °C, and with (doped) or without (undoped) the addition of fluorine dopants. Scanning Electron Microscopy (SEM) and Grazing Incidence X-ray Diffraction (GIXRD) revealed the presence of inhomogeneity in the samples, on a bigger scale in form of grains (80–200 nm), and on a smaller scale in form of crystallites (10–25 nm). Charge carrier density and mobility extracted from DC resistivity and Hall effect measurements were in the ranges 1–3 × 10²⁰ cm⁻³ and 10–20 cm²/Vs, which are typical values for SnO₂ films, and show a negligible temperature dependence from room temperature down to -269 °C. Such behaviour is ascribed to grain boundary scattering, with the interior of the grains degenerately doped (i.e., the Fermi level is situated well above the conduction band minimum) and with negligible electrostatic barriers at the grain boundaries (due to high dopant concentration). The observed difference for factor 2 in mobility among the thin-film SnO₂ samples most likely arises due to the difference in the preferred orientation of crystallites (texture coefficient).

We have studied the relative positions of the frontier levels determine the main electronic properties and reaction ability, there is important necessity to compare the MO of the purine and рyrimidine bases: adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U). The donor and acceptor properties are the fundamental characteristic of the conjugated molecules and can be quantitatively estimated by relative positions of the frontier molecular orbitals. The MO’s energies can be estimated experimentally or quantum-chemically. Analysis of the relative position of the frontier levels (calibrated by the energy gap) enables the investigation of the donor/acceptor properties of the RNA/DNA bases more detailed. The index φ0 is proposed for the quantitative quantum-chemical estimation of the donor ability of the conjugated molecules: it points on the shifting of the energy gap relative to the reference electron balanced system. The RNA/DNA bases divided strictly by two groups: predominantly donors (φ0 > 0.5) and predominantly acceptors (φ0 > 0.5). Each representative base of the first group forms the stable base pair the representative base of the second group the difference of indices Δφ0 should be optimal to enables the DNA replication.

The Serra da Estrela Natural Park (NPSEs) in Portugal stands out as a well-preserved region abundant in medicinal plants, particularly known for their pharmaceutical applications in diabetes prevention and treatment. This comprehensive review explores these plants' botanical diversity, traditional uses, pharmacological applications, and chemical composition. The NPSEs boast a rich diversity with 138 medicinal plants across 55 families identified as traditionally and pharmacologically used against diabetes globally. Notably, the Asteraceae and Lamiaceae families are prevalent in anti-diabetic applications. In vitro studies reveal their significant inhibition of carbohydrate-metabolizing enzymes, and certain plant co-products regulate genes involved in carbohydrate metabolism and insulin secretion. In vivo trials demonstrate anti-diabetic effects, including glycaemia regulation, insulin secretion, antioxidant activity, and lipid profile modulation. Medicinal plants in NPSE exhibit various activities beyond anti-diabetic, such as antioxidant, anti-inflammatory, antibacterial, anticancer, and more. Chemical analysis identifies over fifty compounds like phenolic acids, flavonoids, terpenoids, and polysaccharides responsible for their efficacy against diabetes. The findings underscore the potential of NPSE medicinal plants as anti-diabetic candidates, urging further research to develop effective plant-based anti-diabetic drugs, beverages, and supplements.

Laportea bulbifera (Sieb. et Zucc.) Wedd. (L. bulbifera) is a significant plant belonging to the Laportea genus. It has been traditionally used in ethnomedicine to treat various conditions such as rheumatic arthralgia, fractures, falling injuries, nephritis dropsy, limb numbness, pruritus, fatigue-induced internal imbalances, and irregular menstruation. Modern pharmacological studies have confirmed its therapeutic potential, as it exhibits anti-inflammatory, immunosuppressive, analgesic, and anti-rheumatoid arthritis properties. In order to gather in-depth information on L. bulbifera, a comprehensive literature search was conducted using databases such as Web of Science, PubMed, ProQuest, and CNKI. This review aims to provide a comprehensive understanding of L. bulbifera by covering various aspects, including ethnomedicinal uses, geographical distribution, botanical description, phytochemistry, pharmacology, and quality control. By doing so, this review intends to lay a strong foundation and propose new research avenues for the exploration and development of potential applications of L. bulbifera. Thus far, a total of 189 compounds have been isolated and identified from L. bulbifera. These compounds include flavonoids, phenolics, nitrogen compounds, steroids, terpenoids, coumarins, phenylpropanoids, fatty acids and their derivatives, and other compounds. Notably, flavonoids and fatty acids in L. bulbifera have demonstrated remarkable antioxidant and anti-inflammatory properties. Furthermore, these compounds show promising potential in activities such as analgesia, hypoglycemia, and hypolipidemia, as well as toxicity. Despite the extensive fundamental studies conducted on L. bulbifera, further research is still needed to enhance our understanding of its credible mechanism of action and improve its quality control. This necessitates more comprehensive investigations to explore the specific material basis, uncover new mechanisms of action, and refine the quality control methods related to L. bulbifera. By doing so, we could contribute to the further development and utilization of this plant.

The basis of modern teeth whitening systems is the use of a whitening gel, usually containing hydrogen peroxide or carbamide peroxide. The purpose of our study was to evaluate the effect of chemical and modified office teeth whitening systems on the mineral metabolism of oral fluid and to determine a safer method. The study covered 81 patients aged 22 to 35 years of both sexes with teeth color A2 and darker on the Vita Classic scale. Determination of the concentration of calcium and phosphates in the oral fluid was carried out on a spectrophotometer using ready-made Human kits. Chemical tooth whitening was performed using a gel based on 40% hydrogen peroxide. After the procedure, remineralization therapy with enamel-sealing liquid was performed for 14 days. The obtained results indicate that the most pronounced changes in the content of calcium (+74.4%, p &lt;0.001) and рhosphates (phosphorus) (-23.07%, p &lt;0.001) were observed when using a chemical bleaching system. After the teeth whitening procedure using a modified technique, less pronounced changes in the concentrations of calcium (+29.07, p &lt;0.001) and phosphorus (-14%, p &lt;0.001) were observed. The use of remineralizing agents led to a faster recovery of the initial levels of calcium and phosphates in the oral fluid. Both bleaching systems caused similar changes in the chemical composition of the oral fluid.

Abstract: Agriculture uses plastic products for containers, packaging, tunnels, drip irrigation tub-ing, mulches. Large amounts of plastics are used as mulches on the soil surface for vegetable pro-duction (tomato, cucumber, watermelon, strawberry, vine) to reduce the weed competition, in-crease water and fertilizer use efficiency and enhance crop yield. Portugal uses around 4,500 t/year of polyethylene plastic to cover approximately 23,000 ha of agricultural land and only a small amount is recovered for recycling or secondary uses because of dirt with soil, vegetation, pesticide and fertilizers. Cleaning and decontaminating polyethylene mulch are costly and commercial technology is often not accessible nor economically viable in the current economic Portuguese situation. Most plastic mulch is composed of polyethylene that degrades slowly and produces a large quantity of residues in soil with negative impact in the environment. In the present study, the effects of long-term cultivation of blueberry using green 100% high density polyethylene mulch, in the south Portugal were evaluated for soil chemical and biological changes. High density green plastic mulch did not contaminate the topsoil with di(2-ethylhexyl) phthalate and heavy metals, buttotal nitrogen and organic carbon concentrations, electric conductivity and microbial activity were reduced in the planting row compared with bare soil, without mulching. Further-more, the presence of plastic mulch did not affect negatively the presence of nematodes, and the Rhabditida (bacterial feeders) increased in the planting and covered row.

The purpose of the review is to provide new insight into the potential of surface modification of carbon fibers for enhancing the application of the carbon fibers many a fold. To this end a total of 429 papers on the subject of surface modication of carbon fibers by a variety of chemical and electrochemical methods published during the period from 2010-2022 have been reviewed. Astounding results of surface funcationalization of carbon fibers by a variety of state of the art methods resulting in the unconventional applications of the resulting modified carbon fibers are summarized in a nut-shell in schemes from 1-6 towards the end of the review. Surface modifica-tion induces functionality to carbon fibers (CFs). The vitality of CF surface modification reac-tions could only be compared to the life process of respiration that sustains the multi functional-ity of living cells. Applicability of CFs can be drastically enhanced in incomprehensible ways by surface modification. Upon surface modification, inert and non-reactive CF surface becomes chemically active and functional with utility in diverse fields, namely, health, energy, environ-ment, defense, catalysis, smart materials and many others. Surface modification methods can be broadly classified into chemical, electrochemical and physical methods. By these surface modi-fication methods, the inert FC surface becomes polar. Surface properties like roughness, wetta-bility and energy are enhanced. Modification processes like sizing, oxidation, amination, si-lanization, polymerization, nanoarchitecture induces multifunctionality on CF surface. Modi-fied CFs when used as reinforcing material in carbon fiber reinforced plastics (CFRPs), im-proved bonding at the interface with resin matrices is observed with enhanced and outstanding mechanical properties (flexural strength, flexural modulus, IFSS, ILSS, hardness, elastic modulus, bending strength and compression strength).

Vertical graphene nanowalls (VGNWs) have emerged as a highly promising material in recent years due to their exceptional properties, such as a high specific surface area, excellent electrical conductivity, scalability, and compatibility with transition metal compounds. These attributes make VGNWs a compelling candidate for various applications, including energy storage, catalysis, and sensing, fostering great interest in their use in next future commercial graphene-based sensors like optoelectronic and plasmonic devices, energy storage electrodes, and catalytic systems. Among the diverse graphene synthesis methods, plasma-enhanced chemical vapor deposition (PECVD) has proven to be a robust technique for producing large-scale graphene films and creating VGNWs on diverse substrates. However, despite substantial progress in optimizing growth conditions to achieve micrometer-sized graphene nanowalls, the outcomes are often obtained through empirical approaches, and a comprehensive understanding of the underlying physicochemical mechanisms governing nanostructure formation remains elusive. In particular, a deeper exploration of atomic-level phenomena, such as nucleation, carbon precursor adsorption, and surface diffusion of adatoms, is imperative to exert precise control over the growth process. Concerning the synthesis of VGNWs, hydrogen plays a dual role in the graphene growth process, acting as both a co-catalyst and an etchant for the nanowalls. Nevertheless, a thorough comprehension of the intricate growth process is still required. To address these knowledge gaps, this review paper aims to investigate the nucleation and growth of VGNWs using PECVD, with a specific focus on exploring the temperature effect on the graphene growth ratio and nucleation density across a wide range of temperatures. By providing valuable insights into the PECVD process, our objective is to enable the optimization of growth conditions for tailoring VGNWs' properties, thereby facilitating their application in energy storage, catalysis, and sensing fields.

In this paper, a distinction is first made between environmental, sustainable and green chemistry; the last two are then examined in relation to the more general problem of the environmental education. A brief historical digression on the STS (Science, Technology and Society) movement tries to dissect the reasons why chemistry is seen by the general public as a problem, not as a decisive resource for the realization of the ecological transition. Although sustainable and green chemistry can be decisive in overcoming the insularity of chemical disciplines in the high school, it fails to effectively embed itself in educational practices. Specific operational goals, supporting a real scientifical and technological literacy in sustainable and green chemistry, can help chemical educators. They are provided at the end of an examination of the founding axes of sustainable and green chemistry, according to the criteria of scientific and technological literacy.

In this work, an analytical and numerical analysis of the transition to chaos in five nonlinear systems of ordinary and partial differential equations, which are models of the autocatalytic chemical processes and the numbers of interacting populations, is carried out. It is analytically and numerically shown that in all considered systems of equations, further complication of the dynamics of solutions and the transition to chemical and biological turbulence is carried out in full accordance with the universal Feigenbaum-Sharkovsky-Magnitskii bifurcation theory through subharmonic and homoclinic cascades of bifurcations of stable limit cycles. In this case, irregular (chaotic) attractors in all cases are exclusively singular attractors in the sense of the FShM theory.

Ultralong carbon nanotubes (UCNTs) are highly demanded for nanocomposites applications because of their magnificent physical and chemical properties. UCNTs are synthesized by catalytic chemical vapor deposition (CCVD) method and, before using as fillers in nanocomposites, should be purified from residual catalyst and non-CNT particles without significant destruction or scissoring of UCNTs. The role of water vapor for purification of UCNTs is investigated, the importance of water assistance in this process is confirmed. It was shown that wet air treatment of products of UCNTs CCVD synthesis under mild conditions can be used to decrease sufficiently residual catalyst content without significant carbon losses in comparison with the results obtained with dry air, while the residual iron content was shown to influence heavily on the subsequent oxidation of different forms of carbons, including UCNTs. The increasing of D/G ratio of Raman spectra after wet air treatment of products of UCNTs CCVD synthesis makes it possible to conclude that iron catalyst particles transform into iron oxides and hydroxides that caused inner structural strains and destruction of carbon shells improving removal of the catalyst particles by subsequent acid treatment. UCNTs purification with water assistance can be used to develop economically and ecologically friendly methods for obtaining fillers for nanocomposites of different applications.

With heat treatments to control drywood termites (Blattodea: Kalotermitidae), the presence of heat sinks causes heat to be distributed unevenly throughout the treatment areas. Drywood termites may move to galleries in heat sink areas to avoid exposure to lethal temperatures. Our studies were conducted in Crytotermes brevis-infested condominiums in Honolulu, Hawaii to reflect real-world condominium scenarios; either a standard heat treatment performed by a heat remediation company or an improved heat treatment was used. For improved treatments, heated air was directed into the toe-kick voids of C. brevis infested cabinets to reduce heat sink effects and increase the heat penetration into these difficult-to-heat areas. Eight thermistor sensors placed inside toe-kick voids, treatment zone, embedded inside cabinets’ sidewalls, and in a wooden cube recorded target temperatures of above 46 °C or 50 °C for 120 minutes. A pretreatment and follow-up inspections were performed at 6 months posttreatment to monitor termite inactivity using visual observations and by recording the numbers of spiked peaks on a microwave technology termite detection device (Termatrac). In improved treatment condominiums, significantly higher numbers of spiked peaks were recorded at pretreatment as compared to 6 months posttreatment. Efficacious heat treatment protocols using the improved methods are proposed.

The inherent value and use of hydrocarbon from waste plastics and solvents can be extended through open-loop chemical recycling as this process converts plastic to range of non-plastic materials. This process is enhanced by first creating plastic-solvent-combinations from multiple sources which are then streamlined through single process stream. We report on the relevant mechanics for streamlining industrially relevant polymers such as polystyrene (PS), polypropylene (PP), high-density polyethylene (HDPE) and acrylonitrile butadiene styrene (ABS) into chemical slurries mixed with various organic solvents such as toluene, xylene and cyclohexane. The miscibility of the polymer feedstock within the solvent was evaluated using the Relative Energy Difference method, and the dissolution process was evaluated using the “Molecular theories in a continuum framework” model. These models were used to design a batch process yielding 1 tonne/h slurry by setting appropriate assumptions including constant viscosity of solvents, disentanglement-controlled dissolution mechanism and linear increase of the dissolved polymer’s mass fraction over time. Solvent selection was found to be the most critical parameter for the dissolution process. The characteristics of the ideal solvent are high affinity to the desired polymer and low viscosity. This work serves as a universal technical guideline for open-loop chemical recycling of plastics avoiding the growth of waste plastic in a circular economy framework.