In this work, an attempt is made to the theoretically substantiate the experimentally known facts of the influence of halogen concentration on the catalytic properties of the neodymium-based Ziegler–Natta system. Based on the structural and thermochemical data obtained using modern methods of quantum chemistry, the process of the 1,3-butadiene cis-1,4-polymerization under the model active centers of the neodymium Ziegler-Natta catalysts with different content of chloride ions was studied. Results are presented that explain the increase in the cis-stereospecificity and activity of the polymerization system with an increase in the content of the chloride ions in the neodymium catalytic system. There were established the reasons for the decrease in the concentration of active centers relative to the introduced Nd(III) with an excess of chloride ions and the occurrence of the anti-syn isomerization as a source of the formation of the trans-1,4-structures in the cis-1,4-polybutadiene.

Synthesis of styrene butadiene hybrid latex was performed via emulsion polymerization technique using various amount of laponite clay as filler. Laponite clay was modified with cationic surfactant methyl triphenylphosphonium bromide (MTPB) with ion exchange technique prior to polymerization process. The main objective of the modification is to render the surface of the clay layers to more organophilic. Emulsion polymerization was performed under semi batch process using 2 L laboratory stainless steel reactor with temperature 85°C to 90°C for 8 hours. Polymer hybrid styrene butadiene latex was characterized for its physical and chemical properties with standard ASTM Methods. Characterization of its binding and printing properties were carried out with standard testing method (TAPPI Methods) using single coating formulation on 80 gsm woodfree paper. Polymer hybrid latex based on styrene and butadiene monomers with laponite clay enhanced binding and printing properties of coated paper, addition of laponite clay to 6.0 wt % increased the binding resistance of the coated paper two times higher than pure latex. Reducing binder level become possible for cost saving.

A series of novel chiral nonmetallocene pincer-type rare earth metal dialkyl complexes bearing the chiral monoanionic tridentate C2-symmetric 1,3-bis(oxazolinymethylidene)isoindoline (BOXMI) ligand (BOXMI)Ln(CH2SiMe3)2 1-3 (1, Ln = Sc, yield = 57%; 2, Ln = Lu, yield = 55%; 3, Ln = Y, yield = 62%) have been prepared in moderate yields via the acid-base reaction between the BOXMI ligand and rare earth metal tri(trimethylsilylmethyl) complexes. The X-ray diffractions show that both of the complexes 1 and 2 contain one Boxmi ligand and two trimethylsilylmethyl ligands, adopting a distorted-trigonal-bipyramidal configuration. In the presence of cocatalyst such as borate and AlR3, these complexes 1-3 exhibit high activities up to 6.8 × 104 (g of polymer)/(molLn h) and high cis-1,4-selectivities up to 97%) in the polymerization of isoprene in toluene, yielding the cis-1,4-polyisoprenes with high molecular weights (Mn up to 710000 g/mol) and bimodal molecular weight distributions (Mw/Mn = 2.0-4.5).

A simple procedure to obtain 1,5-disubstituted 1,2,3-triazoles, using the catalytic system erbium(III) trifluoromethanesulfonate, 1-methyl pyridinium trifluoromethanesulfonate and water is described. The reaction proceeds through an eliminative azide–olefin cycloaddition (EAOC) offering a highly regioselective approach and good yields (81–94%). The advantages of this method include simple operations of work-up and the ability of the catalytic system to be re-used five times without an evident loss in yield.

The article presents a method for obtaining new composites using a well-known mineral, expanded perlite (EP), and an industrial polymer, butadiene rubber (BR). For the design of composites, a joint oxidative chlorophosphorylation reaction of BR and EP (as well as BR and modified EP) was carried out, and the modifications obtained from this reaction were further hydrolyzed. The structure and morphology of the obtained samples were characterized in detail using Fourier transform infrared spectroscopy, ultraviolet-visible spectroscopy, X-ray powder diffraction, as well as scanning electron microscopy, and energy-dispersive X-ray analysis. EP and BR were separately modified with a similar reaction and characterized for data interpretation.

Commiphora molmol myrrh resin extracts, which have different physical properties such as polarity and dielectric constant, were prepared by immersion in extraction solvents (hot water, DMSO, hexane, ethanol, and methanol). Methanolic myrrh resin extracts showed broad antibacterial activity against isolated airborne bacteria. Furanoeudesma-1,3-diene and curzerene, as the main terpenoids in the methanolic myrrh resin extract, were analyzed using GC-MS, and the methanolic myrrh resin extracts were found to have antiviral activity (81.2% viral RNA inhibition) against H1N1 influenza virus. Biochars (wood powder-and rice husk-derived) coated with myrrh resin extracts also showed antiviral activity (22.6% and 24.3% viral RNA inhibition), due to the adsorption of terpenoids onto biochar. Myrrh resin extract using methanol as the extraction solvent is a promising agent with antibacterial and antiviral efficacy, and it can be utilized as a novel material via adsorption onto biochar for air filtration processes, cosmetics, fertilizers, drug delivery, and corrosion inhibition.

A general approach to substituted pyrrolidines via [3 + 2] 1,3-dipolar cycloaddition between nonstabilized azomethine ylides and cyanosulfones was developed. The efficient method provides a series of substituted pyrrolidines bearing a quaternary carbon center in high yields (up to 98%) excellent diastereoselectivities (up to >25:1 dr) under ambient reaction conditions.

The purpose of our work was the search for safe and effective biologically active substances of cardiotropic action among 1,3- thiazole derivatives. New derivatives of 1-[(2Z)-2-[R-imin]-4-methyl-3-R¹-2,3-dihydro-1,3-thiazole-5-yl]ethan-1-one and ethyl-(2Z)-2-[R-imin]-4-methyl-3-R¹-2,3-dihydro-1,3-thiazole-5-carboxylate were synthesized by the Hantzsch reaction. The structure of the compounds obtained was confirmed by ¹H NMR spectroscopy and by the elemental analysis. The pharmacological screening showed that the obtained substances possess cardiotropic activity. The cardiotropic properties of the new 1,3-thiazole derivatives were studied on the isolated rings of the thoracic aorta of laboratory rats. A prospective substance 1-[(2Z)-2-[(4-methoxyphenyl)imin]-4-methyl-3-(4-methylpiperazin-1-yl) -2,3-dihydro-1,3-thiazol-5-yl]ethan-1-one hydrochloride, which exhibits cardiotropic activity exceeding the activity of L-carnitine and meldonia has been revealed during pharmacological researches of the substances obtained.

It is unclear whether military shoes (combat boots and sports shoes) attenuate loading rate or affect force transfer during walking. Therefore, this study compared ground reaction forces (GRF) related to impact and force transfer between combat boots, military sports shoes and running shoes. Ten army recruits walked over a walkway with two force plates embedded. GRF were measured when walking barefoot (for data normalization) and with combat boots, military sports shoes and running shoes. Loading rate, first and second peak forces and push-off rate of force were computed along with temporal analysis of waveforms. Reduced loading rate was observed for the running shoe compared to the combat boot (p = 0.02 and d = 0.98) and to the military sports shoe (p = 0.04 and d = 0.92). The running shoe elicited a smaller second peak force than the combat boot (p < 0.01 and d = 0.83). Walking with military shoes and combat boots led to larger force transfer then running shoes potentially due to harder material used in midsole composition (i.e. styrene-butadiene rubber). These results could lead to a potentially larger risk of injuries while long duration walking in military shoes and boots compared to traditional running shoes.

Reactive energetic plasticizers (REPs) coupled with hydroxy-telechelic poly(glycidyl azide-co-tetrahydrofuran) (PGT)-based energetic polyurethane (PU) binders for use in solid propellants and plastic-bonded explosives (PBXs) were investigated. The generation of gem-dinitro REPs along with a terminal alkyne stemmed from a series of finely designed approaches to not only satisfy the common demands as conventional energetic plasticizers but prevent the migration of plasticizers. The miscibility and rheological behavior of a binary mixture of PGT/REP with various REP fractions were quantitatively determined by differential scanning calorimetry (DSC) and rheometer, respectively, highlighting the promising performance of REPs in the formulation process. The kinetics on the distinct reactivity of propargyl vs. 3-butynyl species of REPs towards the azide group of the PGT prepolymer in terms of Cu-free azide-alkyne 1,3-dipolar cycloaddition (1,3-DPCA) was studied by monitoring 1H nuclear magnetic resonance spectroscopy and analyzing the activation energies (Ea) obtained using DSC. The thermal stability of the finally cured energetic binders with the incorporation of REPs indicated that the thermal stability of the REP/PGT-based PUs was maintained independently of the REP content. The tensile strength and modulus of the PUs increased with increasing the REP content. In addition, the energetic performance and sensitivity of REP and REP triazole species was predicted.

Butadiene-Styrene copolymer (SBS) to improve the mechanical and deformation properties of the binder used in its manufacture. However, the high cost and variability of processing limit its performance. A secondary modifier to solve these problems is nano and micro materials that allow the generation of unique properties in polymeric systems. Based on this, this study experimented with fly ash micro filler ((FA) in low proportions as a binder modifier with SBS for use in PA mixes. The FA residue is considered in 3% and 5% dosages on a base binder with 5% SBS. Rheological results show that FA improves classical, linear viscoelastic (LVE), and progressive damage properties compared to the modified binder. The PA blends with FA reduced binder runout, resulting in a thicker film, showing better abrasion resistance in dry and wet conditions. Samples with FA increase the post-cracking energy in indirect tension due to higher ductility. However, they decrease the fracture energy due to higher cracking before failure. In addition, the FA manages to decrease the difference between dry and wet ITS.

Listeria monocytogenes is an emerging pathogen responsible for the serious foodborne disease, listeriosis. The commensal gut microbiota is the first line of defense against pathogen internalization. The gut microbiome can be modified by prebiotic substrates, which are frequently added to food products and dietary supplements. Prebiotics should selectively support the growth of beneficial microbes and thus improve host health. Nevertheless, little is known about their effect on the growth of L. monocytogenes. The aim of this study was to evaluate the growth ability of four L. monocytogenes strains, representing the most common serotypes, on prebiotic oligosaccharides (beta-(1,3)-D-glucan, inulin, fructooligosaccharides, galactooligosaccharides, lactulose, raffinose, stachyose, and 2´-fucosyllactose and a mixture of human milk oligosaccharides) as a sole carbon source. The results showed that only beta-(1,3)-D-glucan was metabolized by L. monocytogenes. Therefore, the safety of beta-(1,3)-D-glucan with respect to listeriosis development should be further studied.

Naphtho[1,8-de][1,2]oxazin-4-ol and its acyl or benzyl derivatives ring open to various 2,8-dihydroxy-1-naphthonitriles, that undergo methylation, reduction, demethylation and debenzylation reactions, to afford the target compound (E)-2-hydroxy-8-methoxy-1-naphthaldehyde. The best overall yield of the latter was 28.7%. This compound was converted to its corresponding (E)-2-hydroxy-8-methoxy-1-naphthaldehyde ox-ime, which was oxidatively o-cyclized with phenyliodine(III) diacetate (PIDA) to 9-methoxynaphtho[1,2-d]isoxazole 2-oxide. The latter in deuterated DMSO, at room temperature, rearranged to its isomer to 2-hydroxy-8-methoxy(naphthalen-1-yl)nitrile oxide. The isomeriza-tion was detected by a time-course plot 1H NMR spectroscopy and further identified from its13C NMR and HRMS spectra. The nitrile oxide was stable in (non)deuterated DMSO for at least 18 hours. A 3,4-bis(2-hydroxy-8-methoxynaphthalen-1-yl)-1,2,5-oxadiazole 2-oxide as a dimeriza-tion product or an isocyanate as a rearrangement isomer were both ruled out, the former by the absence of the relevant molecular ion in its HRMS spectrum while the latter by 1,3-dipolar cy-cloaddition reactions with various dipolarophiles that gave substituted isoxazoles, thus con-firming the nitrile oxide structure.

The ability of some bacteria to perform Extracellular Electron Transfer (EET) has been explored in bioelectrochemical systems (BES) to obtain energy or chemicals from pure substances or residual substrates. Here, a new pyoverdine-producing Pseudomonas aeruginosa strain was isolated from a MFC biofilm oxidizing glycerol, a by-product of biodiesel production. Strain EL14 was investigated to assess its electrogenic ability and products. In an open circuit system (fermentation system) EL14 was able to consume glycerol and produce 1,3-propanediol, an unusual product from glycerol oxidation in P. aeruginosa. The microbial fuel cell (MFC), EL14 reached a current density of 82.4 mA m-2, during the first feeding cycle, then drops sharply as the biofilm falls off. Cyclic voltammetry suggests electron transfer to the anode occurrs indirectly, i.e., through a redox substance, with redox peaks at 0.22 and -0.45 V (vs Ag/AgCl) and directly probably by membrane redox-proteins with redox peak at 0.05 V (vs Ag/AgCl). EL14 produced added-value bioproducts, acetic and butyric acids, as well as 1,3 propanediol, in both fermentative and anodic conditions. However, the yield of 1,3-PDO from glycerol was enhanced from 0.57 to 0.89 (mol of 1,3-PDO mol-1 of glycerol) under MFC conditions compared with the fermentation. This result was unexpected since successful 1,3-PDO production is not usually associated with the P. aeruginosa glycerol metabolism. By comparing EL14 genomic sequences related to the 1,3-PDO biosynthesis with reference P. aeruginosa strains, we observed that strain EL14 has three copies of dhaT gene (1,3-propanediol dehydrogenase a different arrangement compared to other Pseudomonas isolates). Thus, this work functionally characterizes a bacterium never before associated to 1,3-PDO biosynthesis, indicating its potential for converting a by-product of the biodiesel industry into an emerging chemical product.

A series of derivatives of trans-3-(2,4,6-trimethoxy phenyl)-4,5-dihydro isoxazolo-4,5-bis(aroylcarbohydrazide) and of trans-3-(2,4,6-trimethoxyphenyl)4,5-dihydroisoxazolo-4,5-bis[carbonyl-(4’phenyl)thiosemi- carbazide (9) were synthesized from trans-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-4,5-bis(hydrazenocarbonyl) Isoxazole (8). The structures of the Compounds were elucidated by elemental and spectral (IR, NMR, and MS) analysis. The compound 9 show activity against some bacterial species. Whereas, no activity was observed for compounds 10a, 10b and 10c against all bacterial species. The antioxidant activity of new compounds has been screened. Compound 9 showed higher antioxidant activity using the DPPH and ATBS method.

The Aminofunctional starch/Carboxylated nitrile butadiene rubber (ANS/XNBR) latex films were prepared with control (0), 5, 10, 15, and 20 phr of ANS loadings. The films were subjected to soil burial test for 8 weeks, which recovered every two weeks to quantify the degraded properties. The control (week 0) and biodegraded films were subjected to physical tests (crosslink density, tensile, and tear strength tests) and biodegradation quantification (mass loss retention, and water vapor transmission rates). The optimum physical properties of ANS/XNBR films were subjected to further assessment of its degradation properties which include morphological (optical and scanning electron microscopes (SEM)), Fourier transform infrared (FTIR) analysis, and thermogravimetric analysis (TGA) respectively. Overall, mechanical properties of biodegraded ANS/XNBR latex films decreased as biodegradation period elapses. The biodegradation assessment via water vapor transmission rates and mass loss analyses indicates the high degree of biodegradation rates were observed with higher loading of ANS/XNBR latex films. Morphological analyses via optical microscope shows the transformation of the films surface opacity during biodegradation test. SEM images depicted the microorganism remains on the film surfaces. For FTIR analysis, the most significant changes in the spectras of the films appeared in the region of 790–3000 cm⁻¹. TGA thermograph shows the thermal retention of the materials decreased, as the biodegradation period elapses for optimum ANS/XNBR latex films. From the results obtained, ANS/XNBR latex films shows optimum degradation and mechanical properties at 10 phr filler loading.

4-(2-Methyloxazol-4-yl)benzenesulfonamide was synthesized by the reaction of 4-(2-bromoacetyl)benzenesulfonamide with an excess of acetamide. The obtained compound was evaluated as a potential inhibitor of human monoamine oxidase (MAO) A and B and was found to inhibit these enzymes with IC50 values of 3.47 μM for MAO-B and 43.3 μM for MAO-A. Thus, the new selective MAO-B inhibitor was identified, which may be used as the lead compound for development anti-Parkinson’s disease agents.

1,3 Dipolar cycloaddition of imidazolidine derivatives containing exocyclic double bonds is a convenient method of creating spiro-conjugated molecules with the promising anticancer active. In this work, the derivatives of parabanic acid (2-thioxoimidazolidine-4,5-diones and 5-aryliminoimidazolidine-2,4-diones) were firstly investigated as dipolarophiles in the reactions with nitrile imines. The generation of nitrile imines was carried out either by the addition of tertiary amine to hydrazonoyl chlorides «drop by drop» or using recently proposed diffusion mixing technique, which led to ~5-15% increasing of target compounds yields. It was found that the addition of nitrile imines to C=S or C=N exocyclic double bonds led to 1,2,4-thiazolines or triazolines and occurred regioselectively in accordance to the ratio of FMO coefficients of reactants. The yield of the resulting spiro-compound depended on the presence of alkyl substituents in nitrile imine structure and was significantly decreases at the reactions with imines with strong electron donor or electron-withdrawing groups. Some of the obtained compounds showed reasonable in vitro cytotoxicity. IC50 values were calculated for HCT116 (colon cancer) cells using the MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) test.

Influenza is an acute respiratory illness caused by influenza virus infection, which is managed using vaccines and antiviral drugs. Recently, the antiviral effects of plants and foods have gained attention. This review summarizes the therapeutic properties of Euglena against influenza from a functional food viewpoint. While it has been reported that Euglena contributes to suppressing blood sugar levels and ameliorates symptoms caused by stress by acting on the autonomic nervous system, the immunostimulatory and antiviral activities of Euglena have also been reported. In this review, I focused on the immunostimulation of antiviral activity via the intestinal environment and the suppression of viral replication in infected cells. The functions of specific components of Euglena, which also serve as a source of a wide range of nutrients such as vitamins, minerals, amino acids, unsaturated fatty acids, and β-1,3-glucan (paramylon), are also reviewed. Euglena has animal and plant properties and natural compounds with a wide range of functions, providing crucial information for improved antiviral strategies.

The goal of this work was to develop the acrylonitrile-butadiene (NBR) elastomer composites filled with hydroxyapatite (HAP), which were characterized with improved cure characteristics and burning resistance. Silane, i.e., (3-aminopropyl)-triethoxysilane, ionic liquid, i.e., 1-decyl-3-methylimidazolium bromide and surfactant, i.e., cetyltrimethylammonium bromide, were used to improve the filler’s dispersibility in the elastomer matrix and to reduce the time and temperature of vulcanization. The effect of HAP and dispersants on the cure characteristics, crosslink density and physico-chemical properties of NBR composites was explored. The additives used, especially the ionic liquid and surfactant, effectively improved the dispersion of HAP in NBR matrix. The amount of HAP and the dispersant used strongly affected the cure characteristics and crosslink density of NBR. The optimal vulcanization time significantly increased with HAP content and was pronouncedly reduced when ionic liquid and surfactant were applied. In addition, ionic liquid and surfactant significantly lowered the onset vulcanization temperature, improved the crosslink density and hardness of the vulcanizates, while impairing their elasticity. HAP and dispersants did not significantly affect the damping properties and chemical resistance of NBR vulcanizates. Above all, application of HAP considerably enhanced the resistance of vulcanizates to thermo-oxidative aging and reduced their flammability compared to the unfilled NBR.

In this work, the properties of a composition based on synthetic rubber ethylene-propylene ter-polymer and polymers with functional groups of the mixture are studied. Low efficiency of some compositions based on ethylene and propylene copolymer limits their use in the production of tires and rubber products. Therefore, we conducted a study to improve the disadvantages of SREPT-60 using butyl rubber + choro polyisoprene + butadiene-nitrile + butadiene styrene rubber and adding a plasticizer to the composition = α, methacrylate-(bis-diethylene glycol phthalate) -(btegf-9) The data obtained showed that a number of its indicators of rubber based on them were improved. Tear resistance, resistance to repeated stretching increased, adhesion of the composition to metal, chemical resistance increased, the degree of swelling in benzene and gasoline-benzene mixture decreased. Compositions based on the mixture SREPT-60 using butyl rubber + choro polyisoprene + butadiene-nitrile + butadiene styrene rubber and adding a plasticizer to the composition = α, methacrylate-(bis-diethylene glycol phthalate) -(btegf-9) +Dioctyl phthalate: (70:20:10) have high resistance to swelling in an aggressive environment (Benzene, gasoline, alcohol, acid, oil, etc.) mixture.

In tire tread applications, achieving enhanced abrasion resistance, wet grip, and rolling resistance is crucial for optimizing overall performance. To realize improvements in these attributes for silica-filled tire tread compound, it becomes imperative to improve dispersity of silica filler with investigating the effect of each component in tire tread compound. In this work, we study the effect of styrene content within solution styrene butadiene rubber (SSBR) on the properties of tire tread compounds. A higher styrene segment within SSBR contributes to increased silica dispersion and crosslink density. Thus, tire tread compounds featuring SSBR with increased styrene content not only improve physical and mechanical properties but also enhance major characteristics tailored for tire tread applications. These findings provide valuable insights into advancing the reinforced performance of tire tread compounds through the strategic utilization of SSBR enriched in styrene content.

Synergistic effect of different fillers is widely utilized in polymer technology. The combination of various types of fillers is used to improve various properties of polymer composites. In this paper a synergistic effect of flame retardants was tested for the improvement of ceramizable composites performance. The composites were based of styrene-butadiene rubber (SBR) used as polymer matrix. Three different types of flame retardants were tested for synergistic effect: Mica (phlogopite) high aspect-ratio platelets along with low softening point temperature glass frit (featuring ceramization effect) and melamine cyanurate, a commonly used flame retardant promoting carbonaceous char. In order to characterize the properties of the composites, combustibility, viscoelastic properties and mechanical properties before and after ceramization were tested. The results obtained show that the synergistic effect of ceramization promoting fillers and melamine cyanurate is especially visible with respect to the flame retardant properties resulting in a significant improvement of fire resistance of the composites.

The most modern technique utilized to create intricate and complexly manufactured parts for a variety of applications is called additive manufacturing (AM). Fused deposition modeling (FDM) has received the greatest attention in the development and manufacturing sectors. The main objective of this study was to investigate how printing factors affected the mechanical characteristics of printed samples. Samples were produced using an FDM 3D printer in compliance with ASTM D638 using a variety of input settings, including orientation, layer thickness, speed, and infill pattern. On the printed samples, tensile tests and morphological analysis using a scanning electron microscope (SEM) were done. The findings of this study demonstrate that factors including layer thickness, printing speed, and orientation significantly affect the tensile strength of ABS printed samples. Discovering the process settings that could lead to superior mechanical and physical characteristics would undoubtedly assist designers and manufacturers worldwide as the FDM 3D printer becomes more and more crucial in manufacturing engineering parts.

Cycling reliability is crucial for Si-based materials due to severe volume change during cycles that results in the fast capacity fading. Though the binder only occupies a very low amount of the total mass of anodes, it is proved to perform a key parameter to improve the cycle performance of Si-based anodes. Because they are eco-friendly and cost saving, water-based binders styrene-butadiene rubber (SBR) and carboxymethyl cellulose (CMC) are regarded as the better binder to substitute Poly (vinylidene difluoride) (PVDF) as the binder for Si-based anode. In this study, the anodes are fabricated by simply mixing the active materials (naso Si, graphite and conductive additive) together and using the mixture of SBR and CMC as a binder. The results showed that the retention capacities of the anodes are more than 440 mAh/g after 400 cycles. It indicates that it is an easy and simple way to make high performance anodes.

Poor interlaminar fracture toughness has been a major issue in glass fiber-reinforced epoxy resin (GF/EP) laminate composites. In this paper, soft carboxy-terminated liquid nitrile (CTBN) rubber particles and rigid nano-SiO2 are used to toughen the epoxy resin (EP) matrix to improve the interlayer properties of GF/EP laminate composites. The effects of adding two toughening agents on the mechanical and interlayer properties of GF/EP laminates were studied. The results showed that adding the two kinds of particles improved the mechanical properties of the epoxy matrix. When the additional amount of flexible CTBN rubber particles was 8wt%, and the rigid nano SiO2 was 0.5wt%, the fracture toughness of the matrix resin was increased by 215.8%, and the tensile strength was only decreased by 2.3% compared with the pure epoxy resin. On this basis, the effects of two kinds of particles on the interlayer properties of GF/EP composites were studied. Compared with the unmodified GF/EP laminates, the interlayer shear strength and mode Ⅰ interlayer fracture toughness is significantly improved by toughening agent, and the energy release rate GIC of interlayer shear strength and interlayer fracture toughness is increased by 109.2%, and 86.8%, respectively.

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.

A series of novel substituted isoxazolidine derivatives was synthesized through 1,3-dipolar cycloaddition reactions of α-aryl-N-methyl nitrones with various ethylene moieties, resulting in the formation of isoxazolidine derivatives. The structures of the synthesized compounds were characterized using spectroscopic methods. The [3+2] cycloaddition (32CA) reactions of α-aryl-N-methyl nitrones with diverse ethylene substituents were computed employing Density Functional Theory (DFT) at the B3LYP/6–31G(d) level, upgrading bond parameters. An investigation of the electron localization function (ELF) unveiled the zwitterionic nature of α-aryl-N-methyl nitrones, devoid of pseudoradical or carbenoid centers. Utilization of CDFT indices enabled the prediction of global electronic flux from the strongly nucleophilic α-aryl-N-methyl nitrones to the varied electrophilic ethylene functionalities. Molecular docking and molecular dynamics simulations were conducted on the isoxazolidine derivatives against the EGFR receptor (PDB: 4ZAU). In silico assessment of the synthesized isoxazolidines involved molecular docking, wherein the compound with the highest docking score was subjected to molecular dynamics simulations. Compound 11a, out of the thirty isoxazolidine derivatives, displayed the most substantial binding energy, yielding a g score of -6.57 kcal/mol. These observations highlighted the functional role of amide NH2 and NO2 in the binding process with the target protein, influencing its activity. Furthermore, prediction of ADME drug-likeness properties was performed to identify a suitable candidate.