Melatonin is a hormone used for treating several disorders. However, its oral administration is problematic due to the variable absorption and extensive first-pass metabolism. The topical application of this drug does not present these disadvantages and can be used for therapeutic and skin protection purposes. The adsorption and release of melatonin in the montmorillonite clay was investigated experimentally and theoretically. The drug-clay interaction products were prepared and characterized, showing a modified and improved diffusion and release of melatonin. The crystal structure and spectroscopic properties of melatonin and melatonin-water-mineral materials were studied by molecular modeling, finding that the adsorption of this drug is energetically favourable, and the results were consistent with the experimental data. Ab initio molecular dynamics simulations with the metadynamics methodology showed the release of melatonin from the confined interlayer nanospace of montmorillonite to the liquid bulk water with a 20 kcal/mol free energy barrier.

Complex systems can be described as the network of interactions between their components. In directed networks, information, energy and matter flow in dominant directions. Undirected networks, on the other hand, cannot easily capture these asymmetries. The local flow of information depends on the node spin, which is a function of the number of incoming and outgoing links attached to it. And yet, how the heterogeneous association between in-degree and out-degree constraints global dynamics remains poorly understood. Here, we develop a new theoretical model to study the relationship between node directionality and global flow dynamics. Our computational analysis of random and scale-free directed networks indicates that structural diversity constrains the dimensionality of reachable dynamical space. These results suggest how local directionality might be an universal driver of global dynamics in many systems, from social networks, to technological systems to the connectome.

New class of conserved quantities is constructed. These quantities find direct application in mechanics of dissipative (generally non-conservative) dynamical systems. Approach demands formulation in the language of geometric mechanics, providing theoretical framework for situations with energy flow in and out of the system. As a by product, we suggest possibility of existence of Hamiltonian form for every autonomous ODE system, evolution of which is governed by non-potential generator of motion. Various examples are provided, ranging from physics and mathematics, to chemical kinetics and population dynamics in biology. Applications of these ideas in geometric integration techniques (GNI) of numerical analysis are discussed, and as an example of such, new discrete gradient-based numerical method is introduced.

Routing quantum information among different nodes in a network is a fundamental prerequisite for a quantum internet. While single-qubit routing has been largely addressed, many-qubit routing protocols have not been intensively investigated so far. Building on the many-excitation transfer protocol in Ref. , we apply the perturbative transfer scheme to a two-excitation routing protocol on a network where multiple two-receivers block are coupled to a linear chain. We address both the case of switchable and permanent couplings between the receivers and the chain. We find that the protocol allows for efficient two-excitation routing on a fermionic network, although for a spin-12 network only a limited region of the network is suitable for high-quality routing.

Salmonella, especially invasive non-typhoidal Salmonella (iNTS) are responsible for developing various invasive diseases, and possess higher mortality rate, due to their higher antibiotic resistance profile than the other bacteria. Therefore, the present study was concerned to develop epitope based peptide vaccine against iNTS species as a successive and substitute protective measures. The study considered comprehensive Immunoinformatic approaches, followed by molecular docking and molecular dynamics simulation to predict the efficient vaccine candidate T cell and B cell epitopes, based on the outer membrane proteins. The study identified two best epitopes YGIFAITAL and KVLYGIFAI from total iNTS outer membrane proteins, which showed higher immunity, non-allergenicity, non-toxicity and also showed higher conservancy and population coverage values. Both epitopes showed higher binding affinity and stability towards HLA-C* 03:03. The MM-PBSA binding free energy showed the YGIFAITAL epitope binds more tightly with both MHC-I and MHC-II molecules. The total contact, H-bond analysis and RMSF results also validate the efficiency of these epitopes as vaccine candidate. The projected B cell epitopes AAPVQVGEAAGS, TGGGDGSNT and TGGGDGSNTGTTTT showed higher antigenicity. Overall, the study concluded that these epitopes can be considered as the potential vaccine candidate to make a successive vaccine against iNTS species. However, this result further needs to be validate by wet lab research to make successive vaccine with these projected epitopes.

In this age of Facebook, Instagram, and Twitter, there is rapidly growing interest in understanding network-enabled opinion dynamics in large groups of autonomous agents. The phenomena of opinion polarization, the spread of propaganda and fake news, and the manipulation of sentiment is of interest to large numbers of organizations and people. Whether it is the more nefarious players such as foreign governments that are attempting to sway elections or it is more open and above board, such as researchers who want to make large groups of people aware of helpful innovations, what is at stake is often significant. In this paper, we review opinion dynamics including the extensions of many classical models as well as some new models that deepen understanding. For example, we look at models that track the evolution of an individual’s power, that include noise, and that feature sequentially dependent topics, to name a few. While the first papers studying opinion dynamics appeared over 60 years ago, there is still a great deal of room for innovation and exploration. We believe that the political climate and the extraordinary (even unprecedented) events in the sphere of politics in the last few years will inspire new interest and new ideas. It is our aim to help those interested researchers understand what has already been explored in a significant portion of the field of opinion dynamics. We believe that in doing this, it will become clear that there is still much to be done.

Entropic Dynamics (ED) is a framework in which Quantum Mechanics is derived as an application of entropic methods of inference. In ED the dynamics of the probability distribution is driven by entropy subject to constraints that are codified into a quantity later identified as the phase of the wave function. The central challenge is to specify how those constraints are themselves updated. In this paper we review and extend the ED framework in several directions. A new version of ED is introduced in which particles follow smooth differentiable Brownian trajectories (as opposed to non-differentiable Brownian paths). To construct the ED we make use of the fact that the space of probabilities and phases has a natural symplectic structure (i.e., it is a phase space with Hamiltonian flows and Poisson brackets). Then, using an argument based on information geometry, a metric structure is introduced. It is shown that the ED that preserves the symplectic and metric structures -- which is a Hamilton-Killing flow in phase space -- is the linear Schrödinger equation. These developments allow us to discuss why wave functions are complex and the connections between the superposition principle, the single-valuedness of wave functions, and the quantization of electric charges. Finally, it is observed that Hilbert spaces are not necessary ingredients in this construction. They are a clever but merely optional trick that turns out to be convenient for practical calculations.

In this effort we propose a data-driven learning framework for reduced order modeling of fluid dynamics. Designing accurate and efficient reduced order models for nonlinear fluid dynamic problems is challenging for many practical engineering applications. Classical projection-based model reduction methods generate reduced systems by projecting full-order differential operators into low-dimensional subspaces. However, these techniques usually lead to severe instabilities in the presence of highly nonlinear dynamics, which dramatically deteriorates the accuracy of the reduced-order models. In contrast, our new framework exploits linear multistep networks, based on implicit Adams-Moulton schemes, to construct the reduced system. The advantage is that the method optimally approximates the full order model in the low-dimensional space with a given supervised learning task. Moreover, our approach is non-intrusive, such that it can be applied to other complex nonlinear dynamical systems with sophisticated legacy codes. We demonstrate the performance of our method through the numerical simulation of a two-dimensional flow past a circular cylinder with Reynolds number Re = 100. The results reveal that the new data-driven model is significantly more accurate than standard projection-based approaches

Cancers are complex, adaptive ecosystems. They remain the leading cause of disease-related death among children in North America. As we approach computational oncology and Deep Learning Healthcare, our mathematical models of cancer dynamics must be revised. Recent findings support the perspective that cancer-microenvironment interactions consist of turbulent flows. As such, cancer pattern formation, protein-folding and metastatic invasion are discussed herein as processes driven by chemical turbulence within the framework of complex systems theory. Current state-of-the-art quantitative approaches used in reconstructing cancer stem cell networks are reviewed. To conclude, cancer stem cells are presented as strange attractors of the Waddington landscape.

Statistical mechanics investigates how emergent properties of macroscopic systems (such as temperature and pressure) relate to microscopic state fluctuations. The underlying idea is that global statistical descriptors of order and variability can monitor the relevant dynamics of the whole system at hand. Here we test the possibility of extending such an approach to psychotherapy research investigating the possibility of predicting the outcome of psychotherapy on the sole basis of coarse-grained empirical macro-parameters. Four good-outcome and four poor-outcome brief psychotherapies were recorded, and their transcripts coded in terms of standard psychological categories (abstract, positive emotional and negative emotional language pertaining to patient and therapist). Each patient-therapist interaction is considered as a discrete multivariate time series made of subsequent word-blocks of 150-word length, defined in terms of the above categories. Static analysis (Principal Component Analysis) highlighted a substantial difference between good-outcome and poor-outcome cases in terms of mutual correlations among those descriptors. In the former, the patient’s use of abstract language correlated with therapist’s emotional negative language, while in the latter it co-varied with therapist’s emotional positive language, thus showing the different judgment of the therapists regarding the same variable (abstract language) in poor and good outcome cases. On the other hand, the dynamic analysis, based on five coarse-grained descriptors related to variability, degree of order and complexity of the series, demonstrated a relevant case-specific effect, pointing to the possibility of deriving a consistent picture of any single psychotherapeutic process. Overall, the results showed that the systemic approach to psychotherapy (an old tenet of psychology) is mature to shift from a metaphorical to a fully quantitative status.

The active power-assist function greatly expands the potential applications of exoskeleton robots, yet the motion intention estimation (MIE) for active power-assist strategy is quite problematic. Through the analysis of the conduction path and the different stage manifestations of motion intention in human body, we confirmed that the joint torque of human body meets the basic requirements of MIE for the active power-assist that we suggest, namely: (i) it reflects the direction and intensity of the wearer’s efforts; (ii) it precedes the human limb motion; (iii) it generates real-time and continuous output. Thus, an online calculation method of human joint torque was proposed. The sensing system integrated in exoskeleton robots was designed to perceive motion data and foot contact force of a human body. A special inverse dynamics with a parameterized model of the human body was proposed. Contrast experiments were carried out with the motion capture system, which results’ accuracy and similarity were evaluated via the root mean square error and correlation coefficient. The comparative analysis of two synchronous results shows good accuracy of the proposed MIE method, which lays the foundation for the realization of active power-assist.

Nanoparticles -- regularly patterned or randomly dispersed -- are a key ingredient for emerging technologies in photonics. Of particular interest are scattering and field enhancement effects of metal nanoparticles for energy harvesting and converting systems. An often neglected aspect in the modeling of nanoparticles are light interaction effects beyond classical electrodynamics stemming from electron dynamics in confined and accelerated systems. We give a detailed account on free electron phenomena in metal nanoparticles and discuss analytic expressions, stemming from microscopic and semi-classical theories. These can improve standard computational schemes to produce more reliable results on the optical properties of metal nanoparticles. We combine these solutions into a single framework and study their joint impact on isolated Au, Ag, and Al nanoparticles as well as dimer structures.

Sub-Saharan social-ecological systems are undergoing changes in environmental conditions, including modifications in rainfall pattern and biodiversity loss. Consequences of such changes depend on complex causal chains which call for integrated management strategies whose efficiency could benefit from ecosystem dynamic modelling. However, ecosystem models often require lots of quantitative information for estimating parameters, which is often unavailable. Alternatively, qualitative modelling frameworks have proved useful for explaining ecosystem response to perturbations, while requiring fewer information and providing more general predictions. However, current qualitative methods have some shortcomings which may limit their utility for specific issues. In this paper, we propose the Ecological Discrete-Event Network (EDEN), an innovative qualitative dynamic modelling framework based on "if-then" rules which generates many alternative event sequences (trajectories). Based on expert knowledge, observations and literature, we use this framework to assess the effect of permanent changes in surface water and herbivores diversity on vegetation and socio-economic transitions in an East African savanna. Results show that water availability drives changes in vegetation and socio-economic transitions, while herbivore functional groups had highly contrasted effects depending on the group. This first use of EDEN in a savanna context is promising for bridging expert knowledge and ecosystem modelling.

The SARS-CoV-2 was confirmed to cause the regional outbreak of coronavirus disease 2019 (COVID-19) in Wuhan, China. The 3C-like protease (3CL^pro), an essential enzyme for viral replication, is a valid target to compacts SARS-CoV and MERS-CoV. In this research, an integrated library consisting of 1000 compounds from Asinex Focused Covalent (AFCL) library and 16 FDA-approved protease inhibitors were screened against SARS-CoV-2 3CL^pro. Top compounds with significant docking scores and making stable interactions with catalytic dyad residues were obtained. The screening results in identification of compound 621 from AFCL library as well as Paritaprevir and Simeprevir from FDA-approved protease inhibitors as potential inhibitors of SARS-CoV-2 3CL^pro. The mechanism and dynamic stability of binding between the identified compounds and SARS-CoV-2 3CL^pro were characterized using 50 nanoseconds (ns) molecular dynamic (MD) simulation approach. The identified compounds are potential inhibitors worthy of further development as SARS-CoV-2 3CLpro inhibitors/drugs. Importantly, the identified FDA-approved therapeutics could be ready for clinical trials to treat infected patients and help to curb the COVID-19.

Borneol and menthol were two terpenes wildly used as penetrate enhancer in transdermal drug delivery. To explore their penetration enhancement effect towards hydrophilic drug, 5-FU was selected as model drug. A method combined vitro permeation studies and coarse grain molecular dynamics was used to investigate their penetration enhancement effect towards 5-FU. As a result, although both borneol and menthol showed a penetration enhancement effect towards 5-FU, they differed a lot in the penetration enhancement mechanism, which was also thought to account for their different penetration enhancement effect. As for menthol, SC bilayer disrupting effect seemed to be its main mechanism. While for borneol, its mechanism seemed to be more complicated. Except for disrupting the SC bilayer, it could also increase the permeation of 5-FU by enhancing the diffusion rate of 5-FU or inducing the formation of transient pore. All of this enable us a molecular understanding of borneol and menthol’s penetration enhancement effect towards hydrophilic drug, which might provide some guidance in the latter research and application.

There must exist a reformulation of quantum field theory which does not refer to classical time. We propose a pre-quantum, pre-spacetime theory, which is a matrix-valued Lagrangian dynamics for gravity, Yang-Mills fields, and fermions. The definition of spin in this theory leads us to an eight dimensional octonionic space-time. The algebra of the octonions reveals the standard model; model parameters are determined by roots of the cubic characteristic equation of the exceptional Jordan algebra. We derive the asymptotic low energy value 1/137 of the fine structure constant, and predict the existence of universally interacting spin one Lorentz bosons, which replace the hypothesised graviton. Gravity is not to be quantized, but is an emergent four-dimensional classical phenomenon, precipitated by the spontaneous localisation of highly entangled fermions.

The global pandemic caused by the new SARS-COV-2 coronavirus makes it necessary to search for drugs for its control. Within of this research it has been known that the ivermectin drug, a FDA-approved drugs which is formulated as an 80:20 mixture of ivermectin B1a and B1b and used commonly for parasitic infections, has an inhibitory effect on viruses, includes SARS-COV-2 at in vitro level. In the particular case of SARS-COV-2 its mechanism of action remains elusive and controversial. Interestingly, the energy of interaction of ivermectin with any of the proteins the SARS-CoV-2 and the possible structural alterations at the protein level that this drug can cause have not been reported. In this sense, we carried out a bioinformatics study with docking strategies and molecular dynamics to predict the binding and disturbance induced by ivermectin in proteins associated with SARS-CoV-2. We use DockThor and Molegro docking scores. The DockThor server and myPresto software were used to build complexes and dynamics studies, respectively. The results obtained suggested that ivermectin is capable of docking with the 3CL protease and the HR2 domain, and may promote structural changes in these proteins by inducing unfolding/folding. Specifically, ivermectin brings protease to a significantly more deployed conformational state and the HR2 domain to a more compact state compared to the native state. Finally, it is shown that B1a and B1b macrocyclic lactones have a behavior different from to each target protein. These results suggest a possible inhibitory effect against SARS-CoV-2 due to a synergistic role of this drug to spontaneously bind to two important proteins involve in the proliferation of this virus. However, more studies are required on this possible mechanism of action.

The available direct gas dynamic tables provide the area ratio and the Prandtl-Meyer(P-M) angle of isentropic expansion of gas as functions of the Mach number. But finding the value of the Mach number in terms of area ratio or P-M angle requires an inverse function. Currently, the Mach number is determined by either interpolation from the direct gas dynamics tables, or the application of non-linear equation solvers using numerical methods. Both methods are approximate. In this paper inverse functions for Mach number in the form of Taylor’s series expansions are reported to develop the so-called inverse tables. The advantage of this approach is that the Mach number with a greater accuracy, referred to as nearly exact can be obtained by reading from the inverse table. In the presentation, the necessary equations and new tables that can be used by the scientific community will be disseminated. The data and computer programs are made available on GitHub through https://github.com/anillals/Inverse-gas-dynamic-tables- and-codes. A paper describing the complete mathematical steps in the derivation of the equations can be found at https://rdcu.be/dgrlf

Heavy metal contamination of drinking water is a public health concern that requires the development of more efficient bioremediation techniques. Absorption technologies, including biosorption, provide opportunities for improvements to increase the diversity of metal ions removed and overall binding capacity. Microorganisms are a key component in wastewater treatment plants and they naturally bind metal ions through surface macromolecules but with limited capacity. The long-term goal of this work is to engineer capsule polymerases to synthesize molecules with novel functionalities. In previously published work, we showed that the Neisseria meningitidis serogroup W (NmW) galactose-sialic acid (Gal—NeuNAc) heteropolysaccharide binds lead effectively, thereby demonstrating the potential for using this capsular polysaccharide in environmental decontamination applications. In this study, computational analysis of the NmW capsule polymerase galactosyltransferase (GT) domain was used to gain insight into how the enzyme could be modified to enable the synthesis N-acetylgalactosamine-sialic acid (GalNAc—NeuNAc) heteropolysaccharide. Various computational approaches, including molecular modeling with I-TASSER and molecular dynamics simulations (MD) with NAMD, were utilized to identify key amino acid residues in the substrate binding pocket of the GT domain that may be key to conferring UDP-GalNAc specificity. Through these combined strategies and using BshA, a UDP-GlcNAc transferase, as a structural template, several NmW active site residues were identified as mutational targets to accommodate the proposed N-acetyl group in UDP-GalNAc. Thus, a rational approach for potentially conferring new properties to bacterial capsular polysaccharides is demonstrated.

Plants produce above- and below-ground biomass. However, our understanding of both production and decomposition of below-ground biomass is poor, largely because of the difficulties of accessing study materials. Below-ground organic matter decomposition studies are scanty and especially rare in the tropics. Here, we used a litter bag experiment to quantify the mass loss and nutrients dynamics of decomposing twigs and fine roots from an arbuscular mycorrhizal fungal associated tree, Parashorea chinensis, in a tropical rain forest in Southwest China. Overall, twig litter decomposed 1.9 times faster than fine roots (decay rate (k) twig=0.255, root=0.134). The difference in decomposition rates can be explained by a difference in phosphorus (P) concentration, availability and use by decomposers or C quality. Both materials showed an increase in N concentration, with final measurements still higher than initial levels. This suggests N may not be available due to microbial immobilization. Both carbon and nitrogen dynamics were significantly predicted by mass loss and showed a negative and positive relationship, respectively. Our study results imply that fine roots carbon and nitrogen contribute more to soils organic matter and enlarge the resident time. Therefore, better understanding of carbon cycle requires better understanding of mechanisms governing below ground biomass decomposition.

The status of vegetation and the impacts of mammalian herbivores on rangelands are complex, and such studies in Kenya are scanty. We investigated the dynamics of ground cover vegetation in Hell’s Gate National Park in relation to mammalian herbivory. Removal of palatable vegetation is postulated to enhance the development of invasive plant species. We investigated the influence of mammalian herbivores on vegetation diversity and dynamics in this rangeland. Three sampling blocks approximately 3 Km apart measuring 100 m x 50 m were established, each divided into three belt-transects (100 m x 10 m), and separated by a 10 m buffer zone. 2 m by 2 m quadrats at 20 m intervals were established in each transect. We measured composition the richness of plant and mammal species, and herbivory levels four times for six months (September 2018 to February 2019). Plant cover (P< 0.001) and species diversity (P< 0.001) differed significantly among sampling blocks and between seasons (P< 0.001). Non-metric multidimensional scaling of plant species and herbivores showed co-occurrence of Zebras with Sida tenuicarpa and giraffes with Solanum incunum. We conclude that the removal of preferred plants through herbivory may be giving an edge to invasive species in the park.

Cystic Fibrosis (CF) is an autosomal recessive genetic disease caused by mutations in the CFTR gene, coding for the CFTR chloride channel. About 10% of the CFTR gene mutations are "stop" mutations, which generate a Premature Termination Codon (PTC), thus synthesizing a truncated CFTR protein. A way to bypass PTC relies on ribosome readthrough, which is the ribosome’s capacity to skip a PTC, thus generating a full-length protein. “TRIDs” are molecules exerting ribosome readthrough; for some, the mechanism of action is still under debate. We investigate a possible mechanism of action (MOA) by which our recently synthesized TRIDs, namely NV848, NV914, and NV930, could exert their readthrough activity by in silico analysis and in vitro studies. Our results suggest a likely inhibition of FTSJ1, a tryptophan tRNA-specific 2’-O-methyltransferase.

This paper considers the general ocean circulation within the thermodynamical closure of our climate theory, which aims to deduce the generic climate state from first principles. The preceding papers of the theory have reduced planetary fluids to warm/cold masses and determined their bulk thermal properties, which provide prior constraints for the derivation of the upper-bound circulation when the potential vorticity is homogenized in moving masses. In a companion paper on the atmosphere, this upper bound is seen to reproduce the prevailing wind, forsaking therefore previous discordant explanations of the easterly trade and the polar jet stream. In this paper on the ocean, we again show that this upper bound may replicate broad features of the observed circulation, including a western-intensified subtropical gyre and a counter-rotating tropical gyre feeding the equatorial undercurrent. Together, we posit that PV homogenization may provide a unifying dynamical principle of the large-scale planetary circulation, which may be interpreted as the maximum macroscopic motion extractable by microscopic stirring --- within the confine of the thermal differentiation.

Nitrile butadiene rubber (NBR) and its various composites are extensively studied as matrix materials for oil-free lubricated mechanical friction surfaces. While numerous macroscopic friction experiments can compare the frictional performance of different NBR composites, the complex material preparation and low experimental efficiency pose challenges. Nanoscale molecular dynamics (MD) simulations can help develop materials with improved friction properties, but they cannot directly provide the friction coefficients of actual macroscopic friction surfaces. Therefore, it is important to integrate the advantages of macroscopic and nanoscale friction studies and perform a synergistic analysis to modify the friction properties of composite materials. In this study, a multi-scale approach is proposed to simulate the frictional characteristics of carbon nanotube (CNT)-reinforced NBR by combining the MD friction simulation， micromechanical bridging model, and macroscopic finite element analysis (FEA) methods. The results of the multi-scale friction simulation of copper (Cu)-CNT/NBR composites show that the addition of CNTs significantly improves the frictional properties of NBR, and the extent of the improvement is related to the mass fraction of CNTs. As the mass fraction of CNTs increases (0%, 1.25%, 2.5%, 5%), the coefficient of friction decreases from 0.50 to 0.38. The results are validated by ring-block friction experiments at the same scale as the simulations.

Objective: The objective of this study is to determine the epidemic dynamics and clinical features of COVID-19 in southern Hainan Island, China, and provide experience for other tropical areas of the world. Methods: This retrospective study included confirmed cases of COVID-19 in southern Hainan. All enrolled patients were treated in Sanya, and data on epidemiological and clinical features of the disease and infection prevention and control measures adopted by the local government during the epidemic were collected. Results: Of the 74 cases, 71 (95.95%) were imported from Wuhan, Hubei Province (47, 63.51%), other cities in Hubei Province (11, 14.86%), or provinces other than Hubei and Hainan (13, 17.57%). Three (4.06%) patients were infected in southern Hainan, including one autochthonous case in Sanya. Fifty-four cases (72.97%) were detected in Sanya, and 27 cases (27.03%) were diagnosed in other cities. The rate of severe or critical cases was 28.38% (21/74), and mortality was 2.7% (2/74). The serum lactate levels and base excess of severe-critical patients were higher than those of patients with mild-moderate disease. Multivariate logistic regression analysis showed that chronic conditions were risk factors for severe and critical COVID-19. Seventy-four patients were diagnosed with COVID-19 over a 22-day period in Sanya, and the epidemic period in the city was 48 days. The outbreak was controlled rapidly because the local government adopted strict infection prevention and control measures. Conclusions: The clinical characteristics of COVID-19 in Hainan Island were similar to those reported in other regions. In Sanya, the rate of severe and very severe cases was higher than in other regions; however, most cases were imported, and there was only one autochthonous case. The rapid control of the outbreak in Sanya may be related to the tropical climate, adoption of strict infection prevention and control measures, daily reporting of new cases, increased public awareness about the epidemic, and other emergency actions implemented by the local government.

The use of sensors in monitoring of lateral accelerations in delivery van transport focuses on measuring lateral accelerations on routes with roundabouts and curves to increase road safety. Using microelectromechanical system (MEMS) sensors, it measures the lateral accelerations acting on the vehicle and the load being transported during the test drives to study vehicle dynamics for cargo securing. Using an accelerometer and position tracking, accelerations can be detected when traversing curves and roundabouts at selected locations on the vehicle. The level of accelerations on the roof of the vehicle was found to be like those occurring on a lashed load with limited movements, where regression analysis can be used to determine the relationship between lateral accelerations at different sensor positions. If we compare the mean values of the lateral accelerations of the individual events between the sensors, the sensor on the side of the vehicle body at the height of the sensor on the load had approximately 5% lower mean values than the sensor on the roof. The sensor on the load measured approximately 5% higher mean values than the sensor on the roof. Hence, the mean lateral accelerations of the individual events for the sensor on the load are 10% higher than for the sensor at the same height on the vehicle body. From the above testing, we can say that the values of the mean lateral accelerations of the van from the sensor on the roof of the vehicle, are closer to the values of the accelerations of the sensor on the load than to the values of the sensor on the body of the vehicle at the same height.

Zika virus (ZIKV) has been characterized as one of the potential pathogens and placed under future epidemic outbreaks by the WHO. However, lack of potential therapeutics can result in uncontrolled pandemic like other human pandemic viruses; therefore, prioritized effective therapeutics development has been recommended against ZIKV. In this context, the present study adopted the strategy to explore the lead compounds from Azadirachta indica against ZIKV via concurrent inhibition of the ZIKVpro and ZIKVRdRp proteins using molecular simulations. Initially, structure-based virtual screening of 44 bioflavonoids reported in Azadirachta indica against the crystal structures of targeted ZIKV proteins resulted in the identification of top four common bioflavonoids, viz. rutin, nicotiflorin, isoquercitrin, and hyperoside. These compounds showed substantial docking energy (-7.9 to -11.01 kcal/mol) and intermolecular interactions with essential residues of ZIKVpro (His51, Asp74, and Ser135) and ZIKVRdRp (Asp540, Ile799, and Asp665) by comparison to the reference compounds, O7N inhibitor (ZIKVpro) and Sofosbuvir inhibitor (ZIKVRdRp). Long interval molecular dynamics simulation (500 ns) on the selected docked poses reveals the stability of respective docked complexes contributed by intermolecular hydrogen bonds and hydrophobic interactions. The predicted complex stability was further supported by calculated end-point binding free energy using molecular mechanics generalized born surface area (MM/GBSA) method. Consequently, the identified common bioflavonoids are recommended as promising therapeutic inhibitors of ZIKVpro and ZIKVRdRp for further experimental assessment.

The current outbreak of coronavirus disease (COVID-19) caused by SARS-CoV-2 in Wuhan, China has killed more than 2600 people since December 2019. Currently there is no effective treatment for this epidemic. Drug for anti SARS-CoV-2 are urgently needed. In this study we evaluated two compound libraries containing launched drugs and compounds from 300 kinds of Traditional Chinese Medicine in order to find anti SARS-CoV-2 drugs. Docking and then calculating binding free energy were performed as workflow against four key anti-SARS-CoV-2 drug targets, 3CLpro, PLpro and RdRp from SARSCoV-2, and AAK1 from human as well. As a result, drugs launched with potential for antiviral usage were selected in the hope of providing some knowledge for future drug discovery.

Urban morphology exhibits fractal characteristics, which can be described by multifractal scaling. Multifractal parameters under positive moment orders primarily capture information about cen-tral areas with relatively stable growth, while those under negative moment orders mainly reflect information about marginal areas with more active growth. However, effectively utilizing mul-tifractal spectrums to uncover the spatio-temporal variations of urban growth remains a challenge. To addresses this issue, this paper proposes a multifractal measurement by combining theoretical principles and empirical analysis. To capture the difference between growth stability in central areas and growth activity in marginal areas, an index based on generalized correlation dimension Dq is defined. This index takes the growth rate of Dq at extreme negative moment order as the numerator, and that at extreme positive moment order as the denominator. During the stable stage of urban growth, the index demonstrates a consistent pattern over time. While during the active stage, the index may exhibit abnormal fluctuations or even jumps. This indicates that the index can reveal spatio-temporal information about urban evolution that cannot be directly observed through multifractal spectrums alone. By integrating this index with multifractal spectrums, we can more comprehensively characterize the evolutionary characteristics of urban spatial structure.

Being one of the most critical phases of a flight, landing deserves specific attention, especially when the aircraft is subject to external disturbances such as wind. A notable concern associated with touchdown events, especially when crosswind is present is tire wear. This work is aimed first at developing a nonlinear flight simulator able to handle the entire landing maneuver in non-null wind conditions, considering the airborne phase, ground run, and the transition between them. Then, the simulator is included in an optimal process to define the landing technique associated with the minimum tire wear. The methodology is tested in a simulation environment with a realistic model of a reference aircraft, showing that a significant reduction of tire wear can be obtained by optimizing the sideslip angle at touchdown and the lateral-directional controls after the airplane touches the runway with both legs of the main landing gear.

The work is devoted to the study of a MEMS resonator dynamics under the action of phase-locked and automatic gain control loops. Particular attention is directed to the study of the nonlinearity factor of the resonator elastic restoring force. It was found that the determination of control system parameters based on the stability analysis of the operating resonant mode, in the general case, does not provide the required phase adjustment and stabilization of the oscillation amplitude. Stable multifrequency modes of oscillations are found, an analytical study of the mechanisms of their appearance and evolution is carried out under variation of the key parameters of the system. The real regions of the control system stable operation are determined (which do not coincide, as was found, with the regions of stability of the operating resonant mode, due to the presence of hidden attractors in the phase space of the system). A methodology has been developed for identifying such areas of stable operation. A significant complication of the structure of possible motions in the system with an increase in the Q-factor of the resonator is revealed.

A formulation of nonequilibrium thermo field dynamics has been performed using the nonequilibrium statistical operator method by D.N. Zubarev. Generalized transfer equations for a consistent description of kinetics and hydrodynamics of the dense quantum-field system with strongly coupled states are derived.

The effects of anisotropic properties (wettability and roughness) on microgroove surfaces in pool boiling heat transfer using Novec-7100 as a working fluid were experimentally investigated. The idea of introducing the concept of anisotropic wettability in boiling experiments draws inspiration from biphilic surfaces. The investigation is also motivated by two-phase immersion cooling, which involves phase-change heat transfer by using dielectric liquid as a working fluid. Very few studies have focused on the effects of surfaces with anisotropic properties on boiling performance. Thus, this study aims to examine the pool boiling heat transfer performance on surfaces with microgroove-induced anisotropic properties under the saturation condition. A femtosecond laser–texturing method was employed to create microgroove surfaces with different groove spacing. The results indicated that anisotropic properties affected the heat transfer coefficient and critical heat flux. Relative to the plain surface, microgroove surfaces enhanced the heat transfer performance due to the increased number of bubble nucleation sites and higher bubble detachment frequency. An analysis of bubble dynamics under different surface conditions was conducted with the assistance of high-speed images. The microgroove surface with groove spacing of 100 μm maximally increased the BHTC by 37% compared to the plain surface. Finally, the CHF results derived from experiments were compared with related empirical correlations. Good agreement was achieved between the results and the prediction correlation.

A rigid protruding surface, agitator and vortex generator often dissipate more energy than to produce a satisfied turbulence production. In contrast, a passively-oscillating flexible protruding surface has the ability in generating greater turbulence level. In the current study, a circular finite cylinder (cantilever) was used as the geometry of the rigid and protruding surface. They were varied through the aspect ratio (AR) and materials. Also, a local Reynolds number within the subcritical flow range (102<ReD<105) was considered. The results from the rigid protruding surface (finite cylinder) is served as a validation to the published results and benchmark to the improve-ment of the turbulence generated by the flexible protruding surface. It was mentioned in the pre-vious work that the increment of turbulence production by the flexible cylinder is speculated to be oscillation, this work investigates the validity of the speculation through manipulating the struc-tural stiffness of the flexible cylinder by employing different materials. The results have further demonstrated that the flexible cylinder is capable of generating a greater turbulence through the examination of turbulence intensity, turbulence production term and Reynolds stress. All the flex-ible cylinders that oscillate show increment in turbulence production but at a different percentage. The cylinders studied in this work ranged from the least structural stiffness (EVA), moderate (al-uminium) to the highest structural stiffness (carbon steel). Through studying the normalized am-plitude responses graph of the flexible cylinder, it is identified that the oscillating motion does in-deed contribute to increment. A further investigation into the results, it is found that the factor which governs the increment is the structural velocity instead of just oscillating motion alone.

This review summarises the main numerical models of fuel droplet heating and evaporation (DHE) in combustion engines across the different scales by accessing the nano/micro, meso and macroscopic fluid elements. The phenomena of multi-physics, multi-scale and multi-phase fluid flow and heat transfer are fully investigated when the fuel droplet (dodecane) is heating and evaporated into a background gas (nitrogen) crossing the liquid-vapour (LV) interface, kinetic region (i.e., Knudsen layer) and the bulk regions of liquid and gas in terms of molecular dynamics (MD) simulations, kinetic theory modelling (i.e., direct numerical solutions of Boltzmann equations) and convectional fluid dynamics approach, respectively. The evaporation coefficient of fuel evaporating molecules and their velocity distributions at the LV interface derived from MD simulations formulate a new kinetic boundary condition (KBC). Moreover, a novel kinetic model considering the inelastic collision between fuel molecules alongside the new KBC enables us to describe the non-equilibrium gas dynamics of fuel vapour and gas mixture in Knudsen layer (KL). Heat and mass flux analysis of the fuel droplet under combustion engine conditions can be accurately assessed by implementing the inelastic collision between fuel molecules in KL and a temperature-dependent evaporation coefficient at the LV interface into DHE. The surface temperature of fuel droplet and its evaporation time, which play a significant role in resolving the ignition delay and hence the combustion phasing in engines, can also be well estimated. The multi-scale modelling of fuel DHE will make significantly potential input into the cleaner engine targeting the low-carbon emissions and enhance the capability of the existing computational fluid dynamics (CFD) solvers.

The asymmetry in the dynamics of an electro-pneumatic actuating device consisting of an electro-pneumatic transducer and a single-action pneumatic actuator was unexpectedly found experimentally. This asymmetry manifests in response to large step excitations. The dynamic asymmetry effect is understood as a change in the shape of the response of an actuator depending on the direction of the actuators stem movement. The questions appears: How to explain this effect? Does this phenomenon reflect thermodynamic air processes? Is it connected with air-to-mechanical energy conversion? Together, six working hypotheses explaining this effect were formulated. The asymmetry was studied in detail using analytical and simulation modeling, as well as experimental research. In this respect, a nonlinear analytical model was developed, tuned, and later solved using simulations. The simulation model was verified based on the experiment data. In addition, the problem of the efficiency in the energy conversion of a single-action actuator was discussed and, in result, the maximum theoretical energy efficiency was determined. Subsequently, all six working hypotheses were verified. Finally, the hypothesis explaining asymmetry as an effect of the different thermodynamic air processes in both actuator’s stem travel directions was confirmed.

Tuberculosis (TB) continues to pose a global health challenge, exacerbated by the rise of drug-resistant strains. The development of new TB therapies is an arduous and time-consuming process. To expedite the discovery of effective treatments, computational structure-based drug re-purposing has emerged as a promising strategy. From this perspective, conditionally essential targets present a valuable opportunity, and the mycobactin biosynthesis pathway stands out as a prime example highlighting the intricate response of Mycobacterium tuberculosis (Mtb) to changes in iron availability. This study focuses on the re-purposing and revival of FDA-approved drugs (library) as potential inhibitors of MbtA, a crucial enzyme in mycobactin biosynthesis in Mtb conserved among all species of mycobacteria. Literature suggests this pathway to be associated with drug efflux pumps, which potentially contribute to drug resistance. This makes it a potential target for antitubercular drug discovery. Herein we utilized cheminformatics and structure-based drug repurposing approaches, viz., molecular docking, dynamics, and PCA analysis, to decode the intermolecular interactions and binding affinity of the FDA-reported molecules against MbtA. The virtual screening revealed ten molecules with significant binding affinities and interactions with MbtA. These drugs, originally designed for different therapeutic indications (4: antiviral, 3: anticancer, 1: CYP450 inhibitor, 1: ACE inhibitor, and 1: leukotriene antagonist), are repurposed as potential MbtA inhibitors. Furthermore, our study explores the binding modes and interactions between these drugs and MbtA, shedding light on the structural basis of their inhibitory potential. Principal component analysis highlighted significant motions in MbtA-bound ligands, emphasizing the stability of the top Protein-Ligand Complexes (PLCs). This computational approach provides a swift and cost-effective method for identifying new MbtA inhibitors, which can subsequently undergo validation through experimental assays. This streamlined process is facilitated by the fact that these compounds are already FDA-approved and have established safety and efficacy profiles. This study has the potential to lay the groundwork for addressing the urgent global health challenge at hand, specifically in the context of combating Antimicrobial Resistance (AMR) and Tuberculosis (TB).

In the last decades, studies on the inflammatory signaling pathways in multiple pathological contexts revealed new targets for novel therapies. Among the family of G-protein-coupled Proteases Activated Receptors, PAR2 was identified as a driver of the inflammatory cascade in many pathologies, ranging from autoimmune disease to cancer metastasis. For this reason, many efforts have been focused on the development of potential antagonists of PAR2 activity. This work focuses on a small molecule, 1-Piperidine Propionic Acid (1-PPA), previously described to be active against inflammatory processes, but whose target is still unknown. Stabilization effects observed by cellular thermal shift assay coupled to in-silico investigations, including molecular docking and Molecular Dynamics simulations, suggested that 1-PPA binds PAR2 in an allosteric pocket of the receptor inactive conformation. In addition, this compound was found able to inhibit platelet aggregation, a process mediated by PAR family members, including PAR2. Since the allosteric pocket binding 1-PPA is highly conserved in all the members of the PAR family, the evidence reported here suggests that 1-PPA could represent a promising new small molecule targeting PARs with antagonistic activity.

We investigated experimentally, analytically and numerically the formation process of double emulsion formations under dripping regime in a tri-axial co-flow capillary device. The results show that mismatches of core and shell droplets under a given flow condition can be captured both experimentally and numerically. We propose a semi-analytical model using the match ratio between the pinch-off length of the shell droplet and the product of the core growth rate and its pinch-off time. The mismatch issue can be avoided if the match ratio is lower than unity. We considered a model with the wall effect to predict the size of the matched double emulsion. The model shows slight deviations with experimental data if the Reynolds number of continuous phase is lower than 0.06, but asymptotically approaches to good agreement if the Reynolds number increases from 0.06 to 0.14. The numerical simulation generally agrees with the experiments under various flow conditions.

Phthalate esters (PAEs) are a ubiquitous kind of environmental endocrine-disrupting chemicals, causing environmental and health issues. EstJ6 is an effective phthalate-degrading hydrolase, and its mutant with a combination of three non-conservative distal mutations has an improved activity against PAEs with unknown molecular mechanisms. Herein, we attempt to fill the significant gap between distal mutations and the activity of this enzyme using computational approaches. We find mutations result in a redistribution of enzyme’s preexisting conformational states and dynamics changes of key functional regions, especially the lid over the active site. The outward motion of the lid upon mutations should make it easier for substrates or products to enter or exit. Additionally, the stronger substrate binding affinity and conformational rearrangements of catalytic reaction-associated residues in mutant, accompanied by the strengthened communication within the protein, might contribute to the elevated catalytic efficiency. Finally, an attempt has been done to improve the thermostability of EstJ6 upon introducing a distal disulfide bond between residues A23 and A29, and the simulation results are as expected. Together, our work explored the allosteric effects caused by distal mutations, which could provide insights into the rational design of esterases for industrial applications in the future.

This paper describes developing and analyzing an analytical model of Microelectromechanical Systems (MEMS) internal vibrating ring gyroscope. The internal ring structure consists of eight semicircular beams attached to the externally placed anchors. The paper analyses the vibrating ring gyroscope inplane displacement behavior and the resulting elliptical vibrational modes. The elliptical vibrational modes appear as pairs with the same resonance frequency due to the symmetric nature of the design. The analysis commences by conceptualizing the ring as a geometric structure with a circular shape, possessing specific dimensions such as thickness, height, and radius. We construct a linear model that characterizes the vibrational dynamics of the internal vibrating ring. The analysis encompasses comprehensive mathematical formulations for the radial and tangential displacements in local polar coordinates, considering the inextensional displacement of the ring structure. By utilizing the derived equations, we highlight the underlying relationships driving the vibrational characteristics of the MEMS vibrating ring gyroscope. These dynamic vibrational relationships are essential in enabling the vibrating ring gyroscope's future utilization in accurate navigation and motion sensing technologies.

A critical challenge underpinning the adoption of Additive Manufacture (AM) as a technology is the postprocessing of manufactured components. For Selective Laser Sintering (SLS) this can involve the removal of powder from the interior of the component, often by vibrating the component to fluidise the powder to encourage drainage. In this paper we develop and validate a computational model of the flow of metal powder suitable for predicting powder removal from such AM components. The model is a continuum Eulerian multiphase model of the powder including models for the granular temperature; the effect of vibration can be included through appropriate wall boundaries for this granular temperature. We validate the individual sub-models appropriate for AM metal powders by comparison with in-house and literature experimental results, and then apply the full model to a more complex geometry typical of an AM Heat Exchanger. The model is shown to provide valuable and accurate results at a fraction of the computational cost of a particle-based model.

This study aims to investigate the impact of body heat loss on the thermal and aerodynamic conditions in a whole-body cryotherapy chamber. The underlying hypothesis is that the heat generated by the human body alters the thermal and aerodynamic environment inside the cabin. A numerical study was conducted to test this hypothesis to analyze the thermodynamic exchanges between the human body and the cabin during a 3-minute whole-body cryotherapy session. The computational fluid dynamics (CFD) approach was used to study the unsteady heat transfer between the human body and the interior of the cryotherapy cabin. A thermal boundary condition, based on a mathematical model developed from experimental data, was applied to simulate skin cooling kinetics over time. The post-processing of the 3D results, including temperature, velocity fields, and thermal flux maps at the body surface, provided insight into the thermo-convective mechanisms involved in a whole-body cryotherapy session. The study found that body heat loss significantly affects the temperature fields inside the cabin, leading to global modifications of the aeraulic and thermal conditions. These findings suggest that cryotherapy protocols may need to be adjusted or the cabin set temperature optimized to enhance the therapeutic benefits.

Cardiac myosin-binding protein C (MyBPC) is a thick-filament associated regulatory protein in the sarcomere. It regulates the sensitive contractile system of the myocardium by acting as a mechanical tether, sensitizing the thin filament or modulating myosin motor activity. Mutations in the MYBPC3 gene are a frequent cause for the development of hypertrophic cardiomyopathy, the most frequent cardiac disorder. Recently, the monoallelic double mutation MYBPC3Δ25bp/D389V has been discovered as a subset of the common MYBPC3Δ25bp variant in South Asia. MYBPC3Δ25bp/D389V carriers exhibit hyperdynamic features, which are considered an early finding for the development of hypertrophic cardiomyopathy. Using correlation-guided molecular dynamics simulations sampling, we show that the D389V mutation shifts the conformational distribution of the C2 domain of MyBPC. We further applied biochemical approaches to probe the effects of the D389V mutation on structure, thermostability and protein-protein interactions of MyBPC C2. The melting temperature (Tm) of MyBPC C2 D389V is decreased by 4 to 7 °C compared to wild type while the interaction of the C0-C2 domains with myosin and actin remains unchanged. Additionally, we utilized steered molecular dynamics (SMD) simulations to investigate the altered unfolding pathway of MyBPC C2 D389V. Based on our data, we propose a pathomechanism for the development of HCM in MYBPC3Δ25bp and MYBPC3Δ25bp/D389V carriers.

This research ventures into the critical public health challenge of childhood obesity by exploring the dynamic interplay between psychological well-being and Body Mass Index (BMI) throughout various developmental stages of childhood. It delves into how emotional regulation, attachment dynamics, and social relationships correlate with obesity from early childhood to adolescence. Highlighting key findings, such as the negative correlation between psychological resilience and higher BMI in young children, the impact of social relationships on obesity risk during pre-adolescence, and the link between adaptive emotional strategies and higher BMI in adolescents, this study brings to the fore the nuanced relationship between psychological factors and obesity. Utilizing the interdisciplinary process of bioinformatics, this research synergizes psychometric and biomedical data to unearth psychological markers critical for crafting targeted, age-appropriate interventions. This study advocates for a holistic healthcare approach, emphasizing the integration of psychological support within obesity prevention and management strategies, thereby underscoring the indispensable role of psychological factors in the fight against childhood obesity. The application of bioinformatics methods to analyze complex datasets demonstrates how collaboration across medical specialties can enrich our understanding and response to childhood obesity, contributing significantly to the development of comprehensive, bioinformatics-enhanced healthcare solutions.

In-depth insights into the profound impacts of climate change and human activities on water resources are garnered through the dynamic changes in surface water, a crucial aspect of effective water resource management and the preservation of aquatic ecosystems. This paper introduces an innovative approach employing the random forest algorithm for the systematic extraction and monitoring of surface water at large regional or national scales. This method integrates spectral bands, spectral indices, and digital elevation model data, offering a novel perspective on this critical task. A data filling model is proposed to mitigate the impact of missing data due to cloud cover. Leveraging the capabilities of the Google Earth Engine (GEE), detailed information on surface water dynamics during the rainy and dry seasons in the Yangtze River Basin (YRB) from 1991 to 2021 is extracted using Landsat time series imagery. The analysis encompasses spatial-temporal variation characteristics and trends, with a specific focus on the intricate interplay between the areal extent of surface water and hydro-meteorological factors in each sub-basin of the YRB. Importantly, this includes considerations of potential groundwater contributions to surface water. Key findings from our research include: (1) Achieving a remarkable overall accuracy of 0.96 ± 0.03 in obtaining reliable surface water datasets with the support of GEE. (2) Identifying significant trends, such as a noteworthy increase in rainy season surface water bodies (+248.0 km2·yr−1) and a concerning decrease in surface ice/snow cover during both rainy and dry seasons, with change rates of −39.7 km2·yr−1 and −651.3 km2·yr−1, respectively. (3) Uncovering the driving mechanisms behind these changes, revealing positive correlations between the areal extent of rainy season surface water bodies and precipitation, as well as negative correlations between surface ice/snow cover area and average surface skin temperature. It is crucial to note that these driving factors exhibit variation among secondary river systems, underscoring the complexity of surface water dynamics. Furthermore, comparative analyses with existing surface water products are conducted, contributing to a deeper understanding of the advantages and uncertainties inherent in our proposed extraction method. The proposed method for large-scale surface water extraction not only enhances the monitoring of spatio-temporal surface water dynamics in the YRB but also provides valuable insights for the sustainable utilization and protection of water resources, considering the potential role of groundwater in supplementing surface water.

The current paper provides a detailed review of the historical outbreaks of each of the four plague locust species found in South Africa, namely the brown locust, the African migratory locust, the red locust and the southern African desert locust. The history and dynamics of the plague infestations and the major local outbreaks are summarized. The typical patterns of the outbreaks of the different species are described and the threat of these locusts to agriculture in South Africa is defined. The brown locust produces regular outbreaks in the semi-arid Karoo, with large-scale eruptions of plague proportions occurring once or twice per decade. Patterns of outbreaks often repeat themselves, but the sheer size of the plague outbreaks are almost impossible to stop and the brown locust has the potential to threaten food security throughout southern Africa. The African migratory locust produces outbreaks in some of the main maize and wheat cropping areas where it is difficult to control. This locust has taken advantage of the man-made crop environment to produce an extra generation per year that was not previously possible in the original grasslands. The coastal area of KwaZulu Natal in South Africa was a prime reception and breeding area for plague invasions of the red locust in the past and the country therefore relies on the successful control of outbreaks in east and central Africa into prevent the recurrence of the plague invasions. The southern African desert locust occurs in the Kalahari Desert area and outbreaks requiring chemical control are rare.

Abdominal aortic aneurysm (AAA) is a chronic disease in which the abdominal aorta expands until it ruptures. AAA incidence: 10 million/year (India), deaths: 40%-90% (13th leading cause of death in the USA). Current treatment methods make diagnosis difficult due to the lack of noticeable symptoms and inaccurately planned operations. Rupture Scope is a mathematical model to dramatically reduce AAA deaths and improve treatment efficiency. Using a case-specific replica/simulation of real-time abdominal aortic blood flow for monitoring without frequent imaging scans and a novel derived mathematical linear regression model to predict rupture date and expansion rate with an overall accuracy of 95.64%.

In this research, we present the first steps taken towards a data-driven agent-based model (ABM) specifically designed for simulating infectious disease dynamics in Greece. Amidst the ongoing COVID-19 pandemic caused by SARS-CoV-2, this research holds significant importance as it can offer valuable insights into disease transmission patterns and assist in devising effective intervention strategies. To the best of our knowledge, no similar study has been conducted in Greece. We constructed a prototype ABM that utilizes publicly accessible data to accurately represent the complex interactions and dynamics of disease spread in the Greek population. By incorporating demographic information and behavioral patterns, our model captures the specific characteristics of Greece, enabling accurate and context-specific simulations. By using our proposed ABM, we aim to assist policymakers in making informed decisions regarding disease control and prevention. Through the use of simulations, policymakers have the opportunity to explore different scenarios and predict the possible results of various intervention measures. These may include strategies like testing approaches, contact tracing, vaccination campaigns, and social distancing measures. Through these simulations, policymakers can assess the effectiveness and feasibility of these interventions, leading to the development of well-informed strategies aimed at reducing the impact of infectious diseases on the Greek population. This study is an initial exploration toward understanding disease transmission patterns and a first step towards formulating effective intervention strategies for Greece.

Molecular dynamics (MD) simulations present a sophisticated nano-scale computational approach that can play a critical role in material design for next generation batteries. One critical piece of information needed for MD simulations is the non-bonded potential parameters, which can be obtained through quantum mechanics (QM) calculations or experimental methods. However, experimental data is not available for exploratory and novel materials to derive the potential parameters. Also, the QM approach needs significant computational power and is too time consuming for large systems. On the other hand, current Artificial Intelligence techniques are faster, but they cannot be generalized across molecules and properties. As a result, there is a significant barrier to discovering and exploring new materials. Overcoming this barrier, in this work, we propose a Machine Learning (ML) based technique that can learn inter-atomic potential parameters for various particle-particle interactions employing QM calculations. This ML model can be used as an alternative for QM calculations for predicting non-bonded interactions in a computationally efficient manner. Using these parameters as input to MD simulations, we can predict a diverse range of properties, enabling researchers to design new and novel materials suitable for various applications in the absence of experimental data. We employ our ML-based technique to learn the Buckingham potential, a non-bonded interatomic potential. Subsequently, we utilize these predicted values to compute the densities of four distinct molecules, achieving an accuracy exceeding 93%. This serves as a strong demonstration of the efficacy of our proposed approach.

This study delves into the dynamic intersection of artificial intelligence (AI) and English Language Teaching (ELT) within the post-pandemic educational landscape. Grounded in Constructivism, Connectivism, and Technological Pedagogical Content Knowledge (TPACK), this research explores how AI integration impacts language instruction efficiency, benefits and challenges perceived by St. Michael's College students, differences in learning outcomes, and its potential to address the digital divide. Employing a qualitative approach, the study employs a rigorous method that includes intensive in-depth reviews of literature, maximum purposeful sampling, informal interviews, observation, and thematic analysis. Through these methods, data was collected from 30 participants, leading to the identification of five key themes. Findings suggest that AI enhances instructional efficiency, offers personalized learning experiences, and bridges gaps in remote settings. However, challenges and the importance of pedagogical balance emerged. The study underscores the need for adaptive pedagogical strategies to fully harness AI's potential. Future directions and limitations are discussed, emphasizing the study's implications for shaping the future of ELT.

This article provides a comprehensive analysis of the global gas and liquefied natural gas (LNG) markets. The article begins by discussing the increasing demand for gas and LNG, particularly in Asia, as countries aim to transition to cleaner sources of energy. It explores how market volatility has led to energy security interventions and lasting economic and emissions impacts. It then explores the global supply and demand dynamics, highlighting the structural change expected in the market and the competition between Europe and Asia for limited new LNG supply. The article also focuses on Europe's increased flexibility and dependence on LNG imports, which have risen by 60% to 121 million tonnes, offsetting lower Russian pipeline imports. Furthermore, the article delves into global supply and demand dynamics, how the market is expected to remain tight, and how record gas and LNG prices have led to demand reductions. Additionally, it analyzes the future outlook and investment needs, highlighting the continued uptake of gas in heavy-duty transport and the need for further investment to avoid a supply-demand gap. The article concludes with an analysis of the implications for the future of the global gas and LNG markets.

Forest vegetation dynamics (succession and dominance) is an ecological phenomenon that is still difficult to characterize and integrate into management practices. In this study, the understanding of forest dynamics is explored based on Grime’s theoretical triangular model of plant adaptive strategies using the example of Lithuania’s forest ecosystems. The idea behind this is the hypothesis that forest dynamics is linked to natural selection as an evolutionary process that exhibits differential species responses to competition, stress, and disturbance. The aim of this study is to explore the adaptive relationships in hemi-boreal forests. Grime’s and Pierce’s secondary CSR strategies, which describe various equilibria between competitiveness (C), stress tolerance (S), and ruderalism (R), were considered to reflect four establishment and development adaptive specialization characteristics of forest tree species. As a result of the study, four types of tree functional groups were identified: stress-resistant ruderals, competitive stress-sensitive ruderals, ruderal stress-sensitive competitors, and stress-resistant competitors. Based on this, we propose that reforestation move away from single species regeneration by implementing the maintenance of these four types of functional groups. In conclusion, forest management must consider the existence of the established equilibria between plant competitiveness, stress tolerance, and ruderalism. The formal concepts presented in this article can serve as a guide for future relevant research and development of appropriate methods for studying real forests. This study is unique in that no previous work has linked forest dynamics and natural selection in the context of Lithuania’s forest ecosystems.

The evolution in the post shock nonequilibrium relaxation in a hypersonic plasma flow was investigated during a shock’s reflection off a thermal discontinuity. Within a transitional period, the relaxation zone parameters past both, the reflected and transmitted waves, evolve differently compared to that in the incident wave. In a numerical example for the non-dissociating N₂ gas heated to 5000 K/10,000 K across the interface and M = 3.5, the relaxation time for the transmitted wave is up to 50% shorter and the relaxation depth for both waves is significantly reduced, thus resulting in a weakened wave structure. The results of extension into larger values of heating strength and the shock Mach numbers are discussed. The findings can be useful in the areas of research involving strong shocks interacting with optical discharges or other heated media on the scale where the shock structure becomes important.

Electron can tunnel between cofactor molecules positioned along biological electron transport chains up to the distance of ≃20 Å on the millisecond time scale of enzymatic turnover. This tunneling range mostly determines the design of biological energy chains facilitating cross-membrane transport of electrons. Tunneling distance and cofactors’ redox potentials become main physical parameters of this design. The protein identity, flexibility, or dynamics are missing from this picture assigning universal charge-transport properties to all proteins. This paradigm is challenged by dynamical models of electron transfer showing that the hopping rate is constant within the crossover distance R*≃12 Å, followed with an exponential tunneling falloff at longer distances. In this view, energy chains for electron transport are best designed by placing redox cofactors near the crossover distance R*. Protein flexibility and dynamics affect the magnitude of the maximum hopping rate within the crossover radius. Protein charge transport is not driven by universal parameters anymore and protein identity matters.

Groundwater degradation is a global problem linked to irrigation agriculture and aggravated by climate change. In drylands, where aquifer recharge is low, irrigation has emerged as an engine of economic growth. This problem falls under the paradigm of desertification, as it fits the definition of this complex problem in that the degradation of drylands is due to climatic variations and inappropriate human activities. Land Degradation Neutrality (LDN), the response of the United Nations Convention to Combat Desertification to the lack of progress in tackling desertification, is integrated into Sustainable Development Goal 15.3 and provides the adequate framework for implementing effective solutions. LDN prioritizes prevention strategies, and early warning systems coupled to integrated simulation models is a sound approach. We analyze the dynamics of a coastal aquifer in southern Spain, a “desertification landscape” according to the Spanish National Action Plan to Combat Desertification. For this purpose, we have (i) adapted a generic desertification model that considers socio-ecological systems as a particular case of predator-prey systems; and (ii) coupled to this model a risk analysis to calculate the probabilities of groundwater salinization under the current scenario of water resources use, driven by the expansion of greenhouse agriculture supported by external water transfer. The risk of desertification is close to 100%: groundwater salinity is 40 dS m-1 (well above tomato tolerance, 3.5 dS m-1), and 2.4 Mm3 yr–1 water transfer is needed to support the 631 ha of greenhouses. This worrying result suggests that complimentary solutions should be promoted to deactivate the ongoing process of desertification. Among them, we propose reclaimed water, diversifying the economy, or promoting crops adapted to aridity. This simulation framework shows how to explore the future of a socio-ecosystem under current scenarios and others that consider climate change, the energy crisis, or the impact of alternative solutions.

This study quantified effluents generated during processing in three industry types, estimated the energy potential from the quantified effluents in form of biogas generation, and determined the economic viability of the biogas recovered. Data were procured from relevant scientific publications to quantify the effluents generated from the production processes in the industry types examined using industrial process calculations. The effluent data generated was used on the 2-module biogas energy recovery model to estimate the bioenergy recovery potential within it. Economic and financial analysis was based on cash flow comparison of all costs and benefits resulting from its activities. The effluents generated average daily biogas of 2559 Nm³/gVS, having a daily potential combined heat and power of 0.52 GWh and 0.11 GWh respectively. The Life Cycle Analysis and cost-benefit analysis show the quantity of avoided emissions from using the effluents to generate heat and power for processes, and also the profitability of the approach. Conclusively, the study shows the use of biomass effluents to generate biogas for CHP is a viable one based on the technologies of a reciprocating engine, gas turbine, microturbine, and fuel cell. However, it is recommended that the theoretical estimation be validated using a field-scale project.

Complex biological systems consist of large numbers of interconnected units, characterized by emergent properties such as collective computation. In spite of all the progress in the last decade, we still lack a deep understanding of how these properties arise from the coupling between the structure and dynamics. Here, we introduce the multiscale emergent functional state, which can be represented as a network where links encode the flow exchange between the nodes, calculated using diffusion processes on top of the network. We analyze the emergent functional state to study the distribution of the flow among components of 92 fungal networks, identifying their functional modules at different scales and, more importantly, demonstrating the importance of functional modules for information content of networks, quantified in terms of network spectral entropy. Our results suggest that the topological complexity of fungal networks guarantees the existence of functional modules at different scales keeping the information entropy, and functional diversity, high.

Land degradation a serious and nationwide environmental concern in Ethiopia. The problem is its iterative relationship between land degradation, climate change, and agriculture, exacerbating one another via negative and positive feedback loops. Due to the need for an efficient response to land degradation in the country, different sustainable land management practices have been implemented since the late 1980s. The objective of this study was to analyze land degradation neutrality status using remote sensing data in the study area. We have studied the land degradation neutrality conditions of the North Wello Zone by using indicators data, namely land cover change, land productivity dynamics, and soil organic carbon stock. The result shows that the settlement areas consistently expanded at the fifth speed (2010-2018) from 1995 to 2010. Between 1995 and 2010, forestland declined by 18 percent, while an increasing trend of 26.8 percent from 2010 to 2018. The assessment results also indicate that 52.8 percent of the total area is stable and characterized by less stressed land productivity. The soil organic carbon is comparatively abundant in the high and midland vegetation areas but very thin in lowland areas. Most of the highland and midland parts of the study areas are in the conditions of stable and increasing land productivity with high biomass and soil organic content. However, most lowland areas showed a decline in land productivity conditions.

In quantum many-body systems, a Hamiltonian is called an ``extensive entropy generator'' if starting from a random product state the entanglement entropy obeys a volume law at long times with overwhelming probability. We prove that (i) any Hamiltonian whose spectrum has non-degenerate gaps is an extensive entropy generator; (ii) in the space of (geometrically) local Hamiltonians, the non-degenerate gap condition is satisfied almost everywhere. Specializing to many-body localized systems, these results imply the observation stated in the title of Bardarson et al. [PRL 109, 017202 (2012)].

To solve a series of major problems, such as the singularity before the Big Bang, the inflation of the early universe and the accelerating expansion of the present universe, this series of studies start with super gravity, dark energy and dark matter, go beyond the surface of a lot of observation data, and systematically reveal the arche-internal mechanism of all things, to establish the arche-unity of physics, and give a natural and reasonable explanation. At present, there are at least three basic pathways that are leading our research field to repulsion against gravitation, quantum repulsion against quantum gravitation and high-dimensional superrepulsion against high-dimensional supergravity, that is, the research on the accelerating expansion mechanism of the current universe, the research on the dynamic mechanism of the early cosmic inflation, and the research on the rebound mechanism near the singularity before the Big Bang. In this series of studies, the arche problem of everything is always placed under the extreme environmental conditions of the initial universe, the starting point of scientific logic is closely combined with the starting point of the universe history, the pseudo vacuum energy considered by the inflationary universe model, the Higgs field predicted by the standard physical model and the dark energy speculated by the observational cosmology are reduced to the positive energy system with strong negative pressure, and they are reduced to the repulsion (all the resistance to gravity) that forms a conjugate relation with gravity. In our opinion, dark energy and dark matter are essentially at the level of quantum gravity and quantum repulsion. Therefore, we not only consider the conventional quantum effect and non commutative quantum effect, but also further consider the arche-conjugate effect and the cluster resonance-at-cofrenquence effect. For noncommutative space-time, we put forth the ultimate supersymmetry, the arche-conjugation and the cluster resonance-at-cofrenquence. A relatively complete natural mechanism forms such an important inference: the closer they get to Planck scale, the stronger the conventional quantum effect, non commutative quantum effect, arche-conjugate effect and co-frequency resonance effect are. In the high-dimensional space-time (the 11 dimensional hyperspace compactly reduced to M 4 × N r ), corresponding to the introduction of supergravity with the supersymmetry between the graviton and the gravitino, we put forth the superrepulsion with the supersymmetry between the repulsion and the repulsitino, and establish the arche-conjugate relationship between the high-dimensional supergravity and the high-dimensional superrepulsion. Therefrom, we propose a basic inference that can be promoted to the principle of hyperholography of high-dimensional universe (or multiuniverse): in a parallel universe formed by mutual coupling and holographic correspondence between the P universe dominated by negative pressure (high-dimensional superrepulsion and quantum repulsion of accumulating positive energy, mainly composed of dark energy) and the N universe dominated by positive pressure (high-dimensional supergravity and quantum gravity of accumulating negative energy, mainly composed of dark matter), there is a correspondence between the small-scale physics (ultraviolet cutoff) of the P universe and the large-scale physics (infrared cutoff) of the N universe, while there is a correspondence between the large-scale physics (ultraviolet cutoff) of the P universe and the small-scale physics (infrared cutoff) of the N universe. In the new research paradigms set in this series, the arche-conjugation between the high-dimensional supergravity and the high-dimensional super repulsion, as well as between the quantum gravity and the quantum repulsion, is higher than the supersymmetry, so it becomes the core concept of the new theory. The arhce-unity of physics is a super unity that transcends the grand unification of four basic interaction, which is formed between high-dimensional supergravity (related to dark matter) and high-dimensional superrepulsion (related to dark energy), between quantum gravity (related to dark matter) and quantum repulsion (related to dark energy). From the basic component point of view, before or after the big bang, the gravitons and repulsons are coupled together, the negative energy contraction dominated by the positive pressure and the positive energy expansion dominated by the negative pressure work alternately, forming the arche-conjugate pulsaton of neither the point particle nor the linear superstring. Under the big unified framework of quantum gravitational field and quantum repulsive field, this series of work comprehensively expands the general relativity and loop quantum ring gravitation theory, sets up the quantum repulsive field equation corresponding to the quantum gravitational field equation, and then establishes the quantum hedge-unified field equation describing the interaction of quantum gravitational field and quantum repulsive field; On this basis, the quantum repulsive universe equation corresponding to the quantum gravitational universe equation is established, thus a set of new equations describing the expansive universe with quantum hedge-unified field are established. On the one hand, scalar disturbance is considered as the exhibition of repulsive effect, on the other hand, tensor disturbance is considered as the exhibition of gravitational effect. In the initial stage of the big ripping, due to the mutual restraint of quantum repulsion and quantum gravity, the scalar and tensor perturbations are not obvious. However, at the end of the big ripping, the scalar and tensor perturbations are very significant, and there is a large power spectral exponential run. Between particle physics and cosmology, we improve and expand the path integral of quantum gravity, create the path integral of quantum hedge-unified field, and set up the basic equation of quantum cosmic-synergetic dynamics, and then establish the basic equation of quantum-cosmic paradigm dynamics. Thus we put up the operator distribution function and its dynamic equation of the quantum arche- pulsaton, and finally use the Wigner-Ville distribution as a non-linear time-frequency distribution to establish the Wigner joint-distribution of quantum-conjuagted pulsation function, so as to analyze the arche of all things with three evolutionary forms: quantum chaotic-pulsaton, quantum quasi-spherical pulsaton and quantum spherical-pulsaton. In this series of work, the mechanism to avoid the singularity of the universe is put forward fundamentally, and the dark energy and dark matter are explained through new mechanisms and effects at the level of quantum gravity. Between particle physics and cosmology, we improve and expand the path integral of quantum gravity, establish the path integral of quantum hedge-unified field, thus establish the basic equation of quantum cosmic-synergy dynamics, and then establish the basic equation of quantum cosmic-paradigm dynamics. Thus the covariant gravitational mass and the covariant inertial mass formed by the ultra-synergy between particles and the universe are presented, and the equivalence hypothesis on the covariant non-inertial system which can be elevated to the basic principle, is presented. Based on this hypothesis, a systematic calculation and analysis of binary stars composed of neutron stars and black holes are made. The master equation, variance and Fokker-Planck equation for the birth-death and migration of a large number of particles are established between binary stars composed of neutron stars and black holes.

The current need to develop sustainable power sources has led to the development of ocean-based conversion systems. Wells turbine is a widely used converter in such systems which suffers from a lack of operational range and power production capacity under operational conditions. The profile named IFS which is concave in the post-mid-chord region, can produce significantly larger lift forces and show better separation behavior than the NACA profiles. In the present study, we tested this profile for the first time in a Wells turbine. The performance of six different blade designs with IFS and NACA profiles were evaluated and compared using a validated computational fluid dynamic model. Although the substitution of the NACA profile with the IFS profile in all cases increased the torque generated, the most efficient power generation and the largest efficient range were achieved in the design with varying thickness from the hub with a 0.15 thickness ratio reaching to the ratio of 0.2 at the tip. The operational span of this design with the IFS profile was 24.1% greater and the maximum torque generation was 71% higher than the case with the NACA profile. Therefore, the use of the IFS profile is suggested for further study and practical trials.

Evaporation studies of water using classical molecular dynamics simulations are largely limited due to its high computational expense. We aim at addressing the computational issues by developing a coarse grain model for evaporation of water on solid surfaces by combining four water molecules into a single bead. Most commonly used mono atomic pair potentials like Lennard Jones, Morse, Mie and three body potential like Stillinger-Weber are optimized using a combination of Genetic algorithm and Nelder-Mead algorithm. Among them, Stillinger-Weber based model shows excellent agreement of density and Enthalpy of vaporization with experimental results for a wide range of temperatures. Further, the new water model is used to simulate contact angle of water and thin film evaporation from surfaces with different wettabilities.

In this paper the dynamics of spatially extended infected phytoplankton with the Holling type II functional response and logistically growing susceptible phytoplankton system is studied. The proposed model is an extension of temporal model available [6], in spatiotemporal domain. The reaction diffusion system exhibits spatiotemporal chaos in phytoplankton dynamics. This is particularly important for the spatially extended systems that are studied in this paper as they display a wide spectrum of ecologically relevant behavior, including chaos. In this system stability of the system is studied with respect to disease contact rate and the growth fraction of infected phytoplankton indirectly rejoin the susceptible phytoplankton population. The results of numerical experiments in one dimension and two dimensions in space as well as time series in temporal models are presented using MATLAB simulation. Moreover, the stability of the corresponding temporal model is studied analytically. Finally, the comparison of the three types of numerical experimentations are discussed in conclusion.

Change orders have received considerable attention from researchers thus far, but none have considered pricing strategies of change orders through the interaction between general contractors and subcontractors. Previous studies found that contractors’ opportunistic bidding considering beyond-contractual reward (BCR) in the execution stage can be reduced by improving the construction management system and strengthening the supervision of contractors’ performance. However, the BCR remains in ecology of construction engineering. This study proposes an integrated evolutionary game theory-system dynamics model (ET-SD model) and simulates the pricing strategy of change orders between general contractors and subcontractors to explore the root cause of BCR phenomenon. Sensitivity analysis on the evolutionary dynamics of payoff is explored. Results reveal that change orders with BCR maintain Nash equilibrium and evolutionary stable strategy (ESS) unless changing the payoff structure between general and subcontractors’ pricing strategies. This study presents important managerial insights from the evolutionary game perspectives, nature of change orders, and payoff of the alternative.

Background: Previous papers have developed a statistical mechanics of neocortical interactions (SMNI) fit to short-term memory and EEG data. Adaptive Simulated Annealing (ASA) has been developed to perform fits to such nonlinear stochastic systems. An N-dimensional path-integral algorithm for quantum systems, qPATHINT, has been developed from classical PATHINT. Both fold short-time propagators (distributions or wave functions) over long times. Previous papers applied qPATHINT to two systems, in neocortical interactions and financial options. Objective: In this paper the quantum path-integral for Calcium ions is used to derive a closed-form analytic solution at arbitrary time that is used to calculate interactions with classical-physics SMNI interactions among scales. Using fits of this SMNI model to EEG data, including these effects, will help determine if this is a reasonable approach. Method: Methods of mathematical-physics for optimization and for path integrals in classical and quantum spaces are used for this project. Studies using supercomputer resources tested various dimensions for their scaling limits. In this paper the quantum path-integral is used to derive a closed-form analytic solution at arbitrary time that is used to calculate interactions with classical-physics SMNI interactions among scales. Results: The mathematical-physics and computer parts of the study are successful, in that there is modest improvement of cost/objective functions used to fit EEG data using these models. Conclusions: This project points to directions for more detailed calculations using more EEG data and qPATHINT at each time slice to propagate quantum calcium waves, synchronized with PATHINT propagation of classical SMNI.

The tsscds method, recently developed in our group, discovers chemical reaction mechanisms with minimal human intervention. It employs accelerated molecular dynamics, spectral graph theory, statistical rate theory and stochastic simulations to uncover chemical reaction paths and to solve the kinetics at the experimental conditions. In the present review, its application to solve mechanistic/kinetics problems in different research areas will be presented. Examples will be given of reactions involved in photodissociation dynamics, mass spectrometry, combustion chemistry and organometallic catalysis. Some planned improvements will also be described.

Flavonoids are widely recognized as natural polydrugs, given their anti-inflammatory, antioxidant, sedative and antineoplastic activities. Recently, different studies have shown that flavonoid have the potential to inhibit BET bromodomains. Previous reports suggest that flavonoids are putative inhibitors of the ZA channel due to their orientation and interactions with P86, V87, L92, L94 and N140. Herein, a comprehensive characterization of the binding mode of the biflavonoid amentoflavone and fisetin is discussed. To this end, both compounds were docked with BRD4 using four docking programs. Results were post-processed with protein-ligand interaction fingerprints. To gain further insights into the binding mode of the two natural products, docking results were further analyzed with molecular dynamics. Results showed that amentoflavone makes numerous contacts in the ZA channel, as previously described for flavonoids and kinase inhibitors. It was also found that amentoflavone can potentially make contacts with non-canonical residues for BET inhibition. Most of these contacts were not observed with fisetin. Based on these results, amentoflavone was tested for BRD4 inhibition, showing activity in the micromolar range. This work may serve as basis for scaffold optimization and further characterization of flavonoids as BET inhibitors.

Micro-plasma is generated in ultra-high-pure hydrogen gas filled inside a cell at a pressure of (1.08 ± 0.033) × 10⁵ Pa (810 ± 25 Torr) by using a Q-switched Nd:YAG laser device operated at 1064 nm wavelength and 14 ns pulse duration. Micro-plasma emission spectra of the hydrogen Balmer alpha line, H_α, are recorded with a Czerny-Turner type spectrometer and an intensified charge-coupled device. The spectra are calibrated for wavelength and corrected for detector sensitivity. During the first few tens of nanoseconds after initiating optical breakdown, significantly Stark-broadened and Stark-shifted H_α lines mark the well-above hypersonic outward expansion. The vertical diameters of the spectrally resolved plasma images are measured for time delays of 10 ns to 35 ns to determine expansion speeds of the order of 100 km/s to 10 km/s. For time delays of the order of 0.5 µs to 1 µs, the expansion decreases to the speed of sound of 1.3 km/s in the near ambient temperature and pressure hydrogen gas.

Stabilization of a G-quadruplex (G4) in the promotor of the c-MYC proto-oncogene leads to inhibition of gene expression, and it thus represents a potentially attractive new strategy for cancer treatment. However, most G4 stabilizers show little selectivity among the many G4s present in the cellular complement of DNA and RNA. Intriguingly, a crescent-shaped cell-penetrating thiazole peptide, TH3, preferentially stabilizes the c-MYC G4 over other promotor G4s, but the mechanisms leading to this selective binding remain obscure. To investigate these mechanisms at the atomic level, we performed an in silico comparative investigation of the binding of TH3 and its analogue TH1 to the G4s from the promotors of c-MYC, c-KIT1, c-KIT2, and BCL2. Molecular docking and molecular dynamics simulations, combined with in-depth analyses of non-covalent interactions and bulk and per-nucleotide binding free energies, revealed that both TH3 and TH1 can induce the formation of a sandwich-like framework through stacking with both the top and bottom G-tetrads of the c-MYC G4 and the adjacent terminal capping nucleotides. This framework produces enhanced binding affinities for the c-MYC G4 relative to other promotor G4s, with TH3 exhibiting an outstanding binding priority. Van der Waals interactions were identified to be the key factor in complex formation in all cases. Collectively, our findings fully agree with available experimental data. Therefore, the identified mechanisms leading to specific binding of TH3 towards the c-MYC G4 provide valuable information to guide the development of new selective G4 stabilizers.

Pharmaceutical aerosols play a key role in the treatment of lung disorders, but also systemic diseases, due to their ability to target specific areas of the respiratory system (RS). This article focuses on identifying and clarifying the influence of various factors involved in the generation of aerosol micro- and nanoparticles on their regional distribution and deposition in the RS. Attention is given to the importance of process parameters during aerosolization of liquids or powders and the role of aerosol flow dynamics in RS. The interaction of deposited particles with the fluid environment of the lung is also pointed out as an important step in the mass transfer of the drug to the RS surface. The analysis presented highlights the technical aspects of preparing the precursors to ensure that the properties of the aerosol are suitable for a given therapeutic target. Analyzing existing technical limitations, several potential strategies for enhancing the efficiency of targeted therapeutic delivery to or through the respiratory system are identified and presented, including the use of smart inhaling devices incorporating AI algorithms.

Efficient thermal management of modern electronics requires the use of thin films with highly anisotropic thermal conductivity. Such films enable the effective dissipation of excess heat along one direction while simultaneously providing thermal insulation along the perpendicular direction. In this study, we investigate the thermal conductivity of bilayer graphene (BLG) sheets using non-equilibrium molecular dynamics, examining both in-plane and cross-plane thermal conductivities. The in-plane thermal conductivity of 10 nm × 10 nm BLG with zigzag and armchair edges at room temperature is found to be around 204 W/m.K and 124 W/m.K, respectively. The in-plane thermal conductivity of BLG increases with sheet length. For all sizes, BLG with a zigzag edge exhibits higher thermal conductivity than that of the armchair edge, with this difference becoming more pronounced as the lengths of the sheets increase. In addition, increasing temperature from 300 K to 600 K decreases the in-plane thermal conductivity of a 10 nm× 10 nm zigzag BLG by about 34%. Similarly, the application of a 12.5% tensile strain induces a 51% reduction in its thermal conductivity compared to the strain-free values. Armchair configurations exhibit similar responses to variations in temperature and strain, but with less sensitivity. Furthermore, the cross-plane thermal conductivity of BLG at 300 K is estimated to be 0.05 W/m·K, significantly lower than the in-plane results by approximately four orders of magnitude. The cross-plane thermal conductance of BLG decreases with increasing temperatures, specifically, at 600 K, its value is almost 16% of that observed at 300 K.

Solid asperity interactions are common and inevitable under severe loading conditions for any lubricated contact. Heavy-duty machine components (gear, bearings etc.) generally operate under Mixed Lubrication, where uneven surface features contact each other when generated fluid pressure is not enough to support the external load. The Reynolds equation is commonly used to simulate smooth lubricated contacts numerically. In rough lubricated interfaces where opposite surface asperities make contact, the Reynolds equation alone cannot accurately predict pressure using the traditional numerical simulation method. In this paper, Lubrication-Contact interface conditions (LCICs) have been implemented and extended to solve the multiple asperity contact problem using the full-multigrid approach. The developed novel algorithm has significantly accelerated the solution process and improved the accuracy and efficiency of pressure calculation for fluid-solid sub-interactions that can occur under ML regions. The Finite Difference Method (FDM) results have been compared with Computational Fluid Dynamics (CFD) simulation to validate the newly developed model. Hence, the proposed optimized solution method will provide valuable insight to researchers and industry engineers interested in simulating the ML problem where the effect of the fluid-solid interface can be captured effectively to improve reliability in the calculation of the life expectancy of the lubricated parts.

Few data are available on the health impact of tobacco heating products (THPs) at the population level. We used systems dynamics modelling to estimate effects in the established THP market in Japan. We projected effects of THP use in overall mortality up to 2100 and compare those projections against a baseline scenario based on smoking rates pre-THP launch, i.e., smoking only. The model was informed using data from publicly available sources and the literature, including population size, yearly deaths and smoking prevalence with initialisation year (2004) and, births and migration from 2004 to 2065. Transitions between products were estimated from cross-sectional population surveys in Japan. Potential life-years saved with the introduction of THPs was 13 million by 2100 compared with smoking only. In worst-case scenario, population health gains would be seen with THPs risk 10–50% lower risk than smoking. Assuming equal risk for dual use and smoking, THP risk would need to be at least 10% lower than smoking to achieve a population health benefit by 2100. In credible scenarios, substantial population health gains will follow the introduction of THPs in Japan in a relatively short time frame.

2-Hydroxypropyl-β-cyclodextrin (HPβCD) has unique properties to enhance the stability and the solubility of low water-soluble compounds by inclusion complexation. Understanding of the structural properties of HPβCD and its derivatives based on the number of 2-hydroxypropyl (HP) substituents at the a-D-glucopyranose subunits is rather important. In this work, replica exchange molecular dynamics simulations were performed to investigate the conformational changes of single- and double-sided HP-substitution called as 6-HPβCDs and 2,6-HPβCDs, respectively. The results show that glucose subunits in both 6-HPβCDs and 2,6-HPβCDs have lower chance to flip than in βCD. Also, HP groups are occasionally blocking the hydrophobic cavity of HPβCDs, thus hindering the drug inclusion. We found that HPβCDs with high number of HP-substitutions are more likely to be blocked, while HPβCDs with double-sided HP-substitution are even more probable to be blocked. Overall, 6-HPβCDs with three and four HP-substitutions are highlighted as the most suitable structures for guest encapsulation based on our conformational analyses such as structural distortion, radius of gyration, circularity and cavity self-closure of the HPβCDs.

Gradual disability worsening in Multiple Sclerosis (MS) is indicative of confirmed progression that mostly involves progression independent of relapse activity (PIRA) and is associated with neurodegeneration. Insights from pathology reveal grey matter involvement (neocortex, hippocampus, spinal cord, and deep grey matter structures) and microglia activation in early stages of MS. Cortical lesions result in thinning and atrophy and are considered accurate predictors of disability progression and cognitive decline.Neuroimaging biomarkers, such as high-resolution 7T MR images and TSPO-PET, have been examined for the detection of cortical pathology linked to cognitive deficits and thus progression, but are limited in clinical practice due to availability, time constraints, and cost.Electroencephalography (EEG) emerges as a non-invasive, cost-effective tool that reflects cortical activity in MS. Its potential in monitoring cognitive impairment is explored by focusing on nonlinear EEG analysis. The MuST PREDICT^TM project aims to extract linear and nonlinear EEG features, investigating their role in predicting disease progression and optimizing treatment. The study employs retrospective, cross-sectional, and prospective designs, utilizing EEGs from various MS forms, cognitive assessments, serum/cerebrospinal fluid biomarkers and neuroimaging. The methodology involves time-based and spectral feature extraction, employing artificial intelligence classifiers and brain criticality-based approaches.The conceptual framework of an innovative modality is herein presented, that would EEG for early MS progression detection. Standardization of the methodology could lead to the creation of a digital tool for better prognostication and treatment strategy optimization.

In this paper, an attempt has been made to analyze the effect of spool port/ groove geometry on the pressure drop and chamber pressures which effect the performance parameters of the flow distributor valve. The work mainly involves formulation of detailed mathematical model of the valve and compare them on the same platform. For mathematical modelling, Matlab has been used. The size of the orifices is considered same throughout the model for better comparison. Initially the construction and functioning of flow distributor valve along with working principles of hydrostatic motor (Rotary Piston) is shown. Next shown the analytical analysis of area change and pressure drops due to different geometry of the spool valve ports. After that the computational fluid dynamics (CFD) analysis has been shown. A complete mathematical model to describe such flow distributor valve is developed after having a comprehensive knowledge of orifice characteristics, flow interactions based on valve geometry. Equations of flow through different orifices (fixed and variable area) of the valve have been developed based on the relationships obtained earlier.

To build a representation of what we see, the human brain recruits regions throughout the visual cortex in cascading sequence. Recently, an approach was proposed to evaluate the dynamics of visual perception in high spatiotemporal resolution at the scale of the whole brain. This method combined functional magnetic resonance imaging (fMRI) data with magnetoencephalography (MEG) data using representational similarity analysis and revealed a hierarchical progression from primary visual cortex through the dorsal and ventral streams. To assess the replicability of this method, here we present results of a visual recognition neuro-imaging fusion experiment, and compare them within and across experimental settings. We evaluated the reliability of this method by assessing the consistency of the results under similar test conditions, showing high agreement within participants. We then generalized these results to a separate group of individuals and visual input by comparing them to the fMRI-MEG fusion data of Cichy et al. (2016), revealing a highly similar temporal progression recruiting both the dorsal and ventral streams. Together these results are a testament to the reproducibility of the fMRI-MEG fusion approach and allows for the interpretation of these spatiotemporal dynamic in a broader context.

Chlorotoxin (CTX) is a 36–amino acid peptide with 8 Cys residues that forms four Cys-Cys bonds. It has high affinity for the glioma-specific chloride channel and matrix metalloprotease-2. Structural and binding properties of CTX analogs with various Cys residue substitutions with L-a-aminobutyric acid (Abu) have been previously reported. Using 4.2 ìs molecular dynamics, we compared the conformational and essential space sampling of CTX and analogs [Abu/Ser^2,19]CTX, [Abu/Ser^5,28]CTX, [Abu/Ser^16,33]CTX, [Abu/Ser^20,35]CTX, and [Abu/Ser^{2,5,16,19,20,28,33,35}]CTX. The native and substituted peptides maintained a high degree of a-helix propensity from residues 8 through 21, with the exception of [Ser^5,28]CTX and [Abu^16,33]CTX. In agreement with previous circular dichroism spectropolarimetry results, the C-terminal b-sheet content varied less from residues 25 through 29 and 32 through 36 and was well conserved in all analogs, except: [Abu^16,33]CTX, [Ser^20,35]CTX, [Abu^{2,5,16,19,20,28,33,35}]CTX, and [Ser^{2,5,16,19,20,28,33,35}]CTX. The Cys¹⁶-Cys³³ and Cys²⁰-Cys³⁵ Cys-Cys bonds appear to be required to maintain the ab-motif of CTX. Their selective substitution with Ser^16,33 however, may mitigate the destabilizing effect of Cys¹⁶-Cys³³ substitution by the formation of an inter residue H-bond from OgH of Ser¹⁶ to OgH of Ser³³ bridged by a water molecule. All peptides shared considerable sampled conformational space, which explains the retained receptor binding of the nonnative analogs.

This work presents a design and model of the thermo-hydrodynamic behavior applying CFD for pin-fin heat sink with square shape (rectangular fin profile), through a novel pin arrangement that improves heat removal in the system. The novelty consist in the insertion of a deflector row that will help to direct the flow, so it hits the rectangular cross-sectional fins the presents in the system. The heat sink model is placed in channel designed in which air flows as suitable medium, and its overall performance is investigated. In addition, a constant heat flux is applied to the bottom wall of the heat sink model, equal values and amounts that​ correspond to the heat fluxes generated by current electronic equipment and devices. The numerical results of the global thermal resistance, the pressure drop and the Nusselt number are reported. The results allow determining best arrangement or geometry configuration, location and functionality of the fin-deflectors were collocated for evaluate thermal-hydraulic efficiency of system.

We investigated the prevalence and genetic diversity of Wolbachia pipientis strains in Aedes albopictus populations in Greece. Using a combination of PCR and Sanger sequencing techniques, we genotyped Wolbachia strains in 105 mosquitoes collected across eight different prefectures in 2021. We found a high prevalence of Wolbachia in both male (90%) and female (97%) mosquitoes. Among the infected samples, 84% had double infections with both wAlbA and wAlbB strains, while 16% had infections with only wAlbB. Our comparison of the Multi-Locus Sequence Typing (MLST) profile, employing gatB-coxA-hcpA-ftsZ-fbpA genotyping, revealed a single MLST profile for each wAlbA and wAlbB strain in Greek populations. The same MLST profiles were also reported in populations from China, Russia, and Argentina, suggesting low levels of global diversity in wAlbA and wAlbB strains. Furthermore, our results indicated a significant association between temperature and the prevalence of single infections (P = 6.498E-07), with higher temperatures correlating with an increased likelihood of single infections. Although male-bias showed a tendency towards single infections, the effect was marginally non-significant (P = 0.053). These results were confirmed using a bootstrap-with-replacement analysis approach. Overall, our findings offer novel insights into the distribution and species diversity of Wolbachia strains in Greek Ae. albopictus populations, emphasizing the importance of understanding the short-term plastic and adaptive responses of these organisms to environmental stressors and rapid climate change.

The past two decades have witnessed the introduction of and then a steady increase in the use of computational techniques in the study and development of molecularly imprinted polymers (MIPs). Molecular dynamics (MD) based studies have had a significant role in this development as they can provide insights concerning the mechanisms governing the molecular level events underlying MIP synthesis and MIP-ligand interactions and can be used for the identification of preferred monomer compositions and for the prediction of MIP properties. We here review the role that MD has played in the development of molecular imprinting and examine the different types of MD strategies that have been used, including their advantages and challenges. Recent trends in the application of MD to the study of MIPs are presented, along with a perspective on the future importance of MD-based studies for the development of molecular imprinting science and technology.

Infection of hosts by morbilliviruses is facilitated by the interaction between viral hemagglutinin (H-protein) and the signaling lymphocytic activation molecule (SLAM). Recently, the functional importance of the N-terminal region of human SLAM as a measles virus receptor was demonstrated. However, the functional roles of this region in the infection process by other morbilliviruses and host range determination remain unknown partly because this region is highly flexible, which has hampered accurate structure determination of this region by X-ray crystallography. In this study, we analyzed the interaction between the H-protein from canine distemper virus (CDV-H) and SLAMs by a computational chemistry approach. Molecular dynamics simulations and fragment molecular orbital analysis demonstrated that the unique His28 in the N-terminal region of SLAM from Macaca is a key determinant that enables formation of a stable interaction with CDV-H, providing a basis for CDV infection in Macaca. The computational chemistry approach presented should enable determination of molecular interactions involving regions of proteins that are difficult to predict from crystal structures because of their high flexibility.

Recently, more wind turbine systems are being installed in deep waters far from the coast. Several concepts of floating wind turbine systems (FWTSs) are developed, among which the semisubmersible platform, due to its applicability in different water depths, good hydrodynamic performance, and facility in the installation process, constitutes the most explored technology compared to the others. However, a significant obstacle to the industrialization of this technology is a design of a cost-effective FWTS, which can be achieved by optimizing the geometry, size and weight of the floating platform, along with the mooring system. This is only possible by selecting a method capable of accurately analyzing the FWTS coupled hydro-aero-structural dynamics at each design stage. Accordingly, this paper aims at providing a detailed overview of the most common coupled numerical and physical methods, including their basic assumptions, formulations, limitations, and costs, used for analyzing the dynamics of FWTSs, mainly those supported by a semisubmersible, to assist the choice of the most suitable method at each design phase of FWTSs. Finally, the article discusses possible future research to address challenges in modeling FWTSs dynamics that persist to date.

In the energy-momentum density expressions for a relativistic perfect fluid with a bulk motion, one comes across a couple of pressure-dependent terms, which though well known, are to an extent, lacking in their conceptual basis and the ensuing physical interpretation. In the expression for the energy density, the rest mass density along with the kinetic energy density of the fluid constituents due to their random motion, which contributes to the pressure as well, are already included. However, in a fluid with a bulk motion, there are, in addition, a couple of explicit, pressure-dependent terms in the energy-momentum densities, whose presence to an extent, is shrouded in mystery, especially from a physical perspective. We show here that one such pressure-dependent term appearing in the energy density, represents the work done by the fluid pressure against the Lorentz contraction during transition from the rest frame of the fluid to another frame in which the fluid has a bulk motion. This applies equally to the electromagnetic energy density of electrically charged systems in motion and explains in a natural manner an apparently paradoxical result that the field energy of a charged capacitor system decreases with an increase in the system velocity. The momentum density includes another pressure-dependent term, that represents an energy flow across the system, due to the opposite signs of work being done by pressure on two opposite sides of the moving fluid. From Maxwell's stress tensor we demonstrate that in the expression for electromagnetic momentum of an electric charged particle, it is the presence of a similar pressure term, arising from electrical self-repulsion forces in the charged sphere, that yields a natural explanation for the famous, more than a century old, 4/3 factor in the electromagnetic mass.

Abstract: Changes in forest landscapes have been connected with human activity for centuries, which can be considered as one of the main driving forces of change in the global perspective. The spatial distribution of forests changes along with the geopolitical situation, demographic changes, intensification of agriculture, urbanization or changes in the land use policy. However, due to the limited availability of historical data, the driving forces of changes in forest landscapes are most often considered in relation to recent decades, without taking into account long-term analyzes. The aim of this paper is to determine the impact of natural and socio-economic factors on changes in forest landscapes within the protected area – Ślęża Landscape Park and its buffer zone in the aspect of long-term analyzes covering the period of 140 years (1883-2013). The comparison of historical and current maps, demographic data on 4 different periods as well as natural and location factors by using the ArcGIS software allowed analyzing selected driving forces of forest landscape transformations. We took into account natural factors like altitude, slope, exposure of the hillside and socio-economic drivers like population changes, distances to centers of municipalities, main roads and built-up areas.

Keyhole laser beam welding (LBW) of stainless steel sheets with a gap in between is numerically simulated with a three-dimensional, transient multi-physical model for laser material processing. At first, the model’s ability to reproduce experimental results on a relatively coarse computational mesh within reasonable computing time, so as to serve as process optimization tool, is presented. An example of process optimization, where a given set of weld seam quality criteria is fulfilled by iteratively optimizing a secondary laser beam, is shown. The relatively coarse mesh, in combination with a good model calibration to the experimental conditions, allows for sufficiently fast simulations to use this approach for optimization tasks. Finally, using a finer spatial and temporal discretization, the dynamic processes in the vicinity of the keyhole leading to the formation of pores are investigated. The physical phenomena predicted by the simulation are coherent with experimental observations found in literature.

The shape of the knee is a chain-like structure of an ellipsoid. This suggests that, in the latest study, in addition to rolling, there is slippage in the motion of the knee. This paper selects a mechanical braking model for cattle based on two mechanical structures in different directions at the joints. The experimental results show that the modified dynamical system has strong chaotic properties. This can be one of the basis for judging various health states.

Production of electricity using hydro-kinetic tidal turbines has many challenges that must to be overcome to ensure reliable, economic and practical solutions. Energy from flowing water is converted by a system comprising: the turbine rotor blades, a gearbox, an electrical generator, control systems, power electronics, export cables, and a connection to the electricity grid. To date these have often been modelled using simulations of independent systems, lacking bi-directional, real-time, coupling. This approach leads to critical effects being missed. Turbulence in the flow, results in large velocity fluctuations around the blades, causing rapid variation in the shaft torque and generator speed, and consequently in the voltage seen by the power electronics and consequently the export power quality. The resulting poor quality power may be unacceptable to the grid. Conversely, grid frequency and voltage changes can also cause the generator speed to change, resulting in changes to the shaft speed and torque and consequently changes to the lift and drag forces acting on the blades. Clearly, fully integrated, bi-directional, models are needed. Here we present two fully coupled models which use different approaches to model the hydrodynamics of rotor blades. The first model uses Blade Element Momentum Theory (BEMT), resulting in an efficient tool for turbine designers. The second model also uses BEMT combines this with an actuator line model of the blades coupled to an unsteady computational fluid dynamics (CFD) simulation. This simulation, implemented in OpenFOAM, uses an energy balance to compute the shaft speed. Both the BEMT and CFD models are coupled to an Open Modellica model of the electro-mechanical system. Both models have been used to simulate the performance of a 1.2m diameter, scale model, of a three bladed horizontal axis tidal turbine tested in the University of Edinburgh FloWave Ocean Energy Research Facility. The turbulent flow around the blades and the mechanical-electrical variables during the stable period of operation are analysed. Time series and tabulated average values of mechanical thrust, power, torque, and rotational speed as well as electrical variables of generator power, electromagnetic torque, voltage and current are presented for the coupled system simulation. The relationship between the mechanical and electrical variables and the results from both tidal turbine approaches are discussed. Our comparison shows that while the BEMT model provides an effective design tool (leading to slightly more conservative designs), the CFD/BEMT simulations provide more accurate predictions of the blade loads which can be especially important in assessing fatigue on the blades (though at an increased computational cost).

With the diversified development of media forms, livestreaming e-commerce has become a new sales model. Unlike the traditional sales model, this paper constructs a three-party game model composed of manufacturers, social media influencers and consumers based on the livestreaming model. It explores the equilibrium strategy selections of each participant in the supply chain system. In analyzing the evolutionary game stability of each participant, this paper obtains the equilibrium strategy and stability factors by analysis of the income and expenditure matrix. It uses the simulation model to analyze reasons for strategy selections of different game participants in the livestreaming e-commerce model. The results show that the strategies of manufacturers, social media influencers and consumers' selections have different impacts on their decision-making mechanism, and man-ufacturers are more sensitive to consumers' active participation in livestreaming e-commerce.

This cross-sectional study investigates the impact of Virtual Private Networks (VPNs) on Nigerians during the 2021 Twitter ban, prompted by the Nigerian government's suspension of Twitter operations following the deletion of a tweet by the President. The study aims to analyze the frequency and awareness of VPN and Twitter usage among Nigerians during the ban, addressing specific objectives. Employing a survey research method, data was collected from 400 respondents through online and offline questionnaires. Descriptive statistical tools were used for data analysis, revealing significant findings. Results indicate a substantial decrease in Twitter usage during the ban, with IPVanish emerging as the preferred VPN brand. The study also highlights an increase in VPN awareness post-ban, emphasizing the need for educational initiatives. The demographic analysis reveals a dominant age group of 21 to 25 among social media users. Overall, the research underscores the complex interplay between social media dynamics, VPN adoption, and demographic factors, emphasizing the importance of nuanced regulatory approaches and ongoing user education in Nigeria's online landscape.

In this work, we incorporate a thixotropic-viscoelastic model into the widely used Computational Fluid Dynamics (CFD) software OpenFOAM, along with the rheoTool library. The model we implement is known as the Modified-Bautista-Manero (MBM), and effectively describes the rheological behavior of worm-like micellar solutions in extensional flows. We provide a detailed explanation of the numerical implementation of the model, specifically using the log-conformation tensor approach. Unlike previous works focused on this kind of fluids, we simulate inertial flows while considering convective terms in the governing equations, thus obtaining a more realistic behavior on the calculated results. The MBM model implementation is validated through numerical simulations on two different industrial-relevant geometries: the planar 4:1 contraction and the 4:1:4 contraction-expansion configurations. Furthermore, we investigate the influence of inertial, viscoelastic, and thixotropic effects on various flow field variables. These variables include velocity, viscosity, normal stresses, and corner vortex size. Our analysis encompasses both transient and steady solutions of corner vortexes across a range of Deborah and Reynolds numbers. Our results are also directly compared with simulations obtained using the non-thixotropic rubber network-based exponential Phan-Thien-Tanner (EPTT) model. From our planar 4:1 contraction results, we found that vortex-enhancement is seen when high elasticity is coupled with quick structural reformation and very low inertial effects. From our planar 4:1:4 contraction-expansion simulations, we show that an increase in inertia leads both to vortex-inhibition in the upstream channel and slight vortex-enhancement in the downstream channel. Lastly, we show the strong effect of the convection of fluidity into the fluidity profiles and into the upstream/downstream corner vortex sizes.

We quantitatively investigated the statistical behaviors of semiflexible polymer chains, which are simultaneously subjected to force stretching and rectangular tube confinement. Based on the wormlike chain model and Odijk deflection theory, we derived a new deflection length, by which new compact formulas are obtained for the confinement free energy and force-confinement-extension relation. These newly derived formulas have been justified by numerical solutions of an eigenvalue problem associated with the Fokker-Planck governing equation and extensive Brownian dynamics simulations based on the so-called Generalized Bead-Rod (GBR) model. We found that, comparing to the classical deflection theory, these new formulas are valid for a much extended range of the confinement-size /persistence-length ratio, and have no adjustable fitting parameters for sufficient long semiflexible chains in the whole deflection regime.

Tropical sea surface temperature (SST) variability, mainly driven by the El Niño–Southern Oscillation (ENSO), influences the atmospheric circulation and hence the transport of heat and chemical species in both the troposphere and stratosphere. This paper uses Met Office, ERA5 and MERRA2 reanalysis data to examine the impact of SST variability on the dynamics of the polar stratosphere and ozone layer over the period 1980 to 2020. Particular attention is paid to studying the differences in the influence of different types of ENSO (East Pacific (EP) and Central Pacific (CP)) for the El Niño and La Niña phases. It is shown that during the EP El Niño, the zonal wind weakens more strongly and changes direction more often than during the EP El Niño, and the CP El Niño leads to a more rapid decay of the polar vortex (PV), an increase in stratospheric air temperature and an increase in the concentration and total column ozone than during EP El Niño. For the CP La Niña, the PV is more stable, which often leads to a significant decrease in Arctic ozone. During EP La Niña, powerful sudden stratospheric warmings are often observed, which lead to the destruction of PV and an increase in column ozone.

Natural systems of units $\{U_i\}$ need to be overhauled to include the dimensionless coupling constants $\{\upalpha_{U_i}\}$ of the natural forces. Otherwise, they cannot quantify all forces of nature in a unified manner. Thus, each force must furnish a system of units with at least one dimensional and one dimensionless constant. We revisit three natural systems of units (atomic, cosmological, and Planck). The Planck system is easier to rectify, and we do so in this work. The atomic system discounts $\{ G, \upalpha_G \}$, thus it cannot account for gravitation. The cosmological system discounts $\{ \slashed{h}, \upalpha_\slashed{h} \}$, thus it cannot account for quantum physics. Here, the symbols have their usual meanings; in particular, $\upalpha_G$ is the gravitational coupling constant and $\upalpha_\slashed{h}$ is Dirac's fine-structure constant. The speed of light $c$ and the impedance of free space $Z_0$ are resistive properties imposed by the vacuum itself, thus they must be present in all systems of units. The upgraded Planck system with fundamental units $${\rm UPS} \,:=\,\{ c, Z_0, G, \upalpha_G, \slashed{h}, \upalpha_\slashed{h}, \,\dots\,\!\},$$ describes all physical scales in the universe---it is nature's system of units. As such, it reveals a number of properties, most of which have been encountered previously in seemingly disjoint parts of physics, and some of which have been designated as mere coincidences. Based on the UPS results, that relate (sub)atomic scales to the Planck scale and the fine-structure constant to the Higgs field, we can state with confidence that no observed/measured physical properties are coincidental in this universe. Furthermore, we derive from first principles Koide's $K=2/3$ enigmatic constant and additional analogous quark and vector boson constants. These are formal mathematical proofs that justify a posteriori the use of geometric means in deriving the quark/boson mass ladder. This ladder allows us to also calculate the Higgs couplings to the vector bosons and the Weinberg angle in terms of only $K$.

Analyzing urban-rural spatial structures and changes are of great significance for under-standing the urban-rural relationship evolution. While previous studies mostly focused on the urban internal spatial structure evolution, less from the regional scale to explore the urban and rural evolution. Here, taking Dezhou city, a rapidly urbanization city in China as a case study, we employed the local contour tree method and nighttime light data to map urban and active rural regions’ range during 2012-2020, and further explored the respective development processes of them. This study found that different from rural regions, internal structures of urban regions are more complex, and there are often multiple hot spots inside them. The urban-rural regions’ area had increased significantly by 39.3% during 2012-2020 (p&lt;0.05). The urban and rural region rankings of the identified counties are basically consistent with the urban and rural population rankings. Particularly, different from perspectives of earlier land use (i.e., built-up land or impervious surface), this study identified urban and active rural regions in view of the scope of active human activities. This study therefore found populations were greatly responsible for affecting changes of urban and active rural region structures. These findings could be helpful for understanding urban-rural dynamics.

Sustainable continuous cover forestry is defined and analyzed in several ways. The differential equation representing growth of the basal areas of individual trees, motivated by fundamental biological production theory by Lohmander (2017a), is analyzed and extended in different directions. From the solution of the differential equation, the basal area and the tree diameter are obtained as explicit functions of time. The diameter is a strictly increasing function of time. In the absence of competitors, the diameter increment is shown to be a strictly decreasing function of time. Hence, the diameter increment can also be interpreted as a strictly decreasing function of the diameter. Alternative forms of adjustment of the differential equation, with consideration of competition, are defined. If the competition is strong, with large trees in the vicinity of a particular tree, then the basal area increment, and the diameter increment, are reduced. The growth of a large tree is less sensitive than the growth of a small tree, to competition from other trees. Under strong competition, the basal area increment, and the diameter increment, are strictly concave functions of the size of the tree. The unique maximum of the diameter increment occurs at a higher diameter, if the competition increases. In dynamic equilibrium, the tree size frequency distribution is stationary. If natural tree mortality can be avoided via the harvest strategy, the tree size frequency distribution is a function of the size and competition dependent growth function, and the harvest strategy. Empirical tree size frequency data are used to simultaneously estimate parameters of a size and competition dependent growth function and the applied harvest strategy, via nonlinear optimization. The properties of the estimated growth function are consistent with the corresponding properties of the production theoretically motivated hypothetical function, and the properties of the estimated harvest strategy confirm the corresponding hypotheses. The R2 of the nonlinear regression exceeds 0.97. With access to an empirically estimated equilibrium tree size distribution, it is possible to: 1. Estimate size frequency relevant parameters of tree size and competition dependent growth functions for individual trees. 2. Estimate the applied harvest strategy. 3. Explain and reproduce the empirically estimated tree size equilibrium distribution.

In Active Flow Control (AFC) applications, to activate the boundary layer the use of pulsating flow has notorious energy advantages versus constant blowing/suction jet injections. For a given AFC application, five parameters, jet location and width, inclination angle, frequency of injection and momentum coefficient need to be tuned. Two main devices are nowadays capable of injecting pulsating flow with the sufficient momentum coefficient to delay the boundary layer separation, these are the Zero Net Mass Flow actuators (ZNMFA) and the Fluidic Oscillators (FO). In the present research, a novel FO configuration is analyzed for the first time at relatively high Reynolds numbers, fluid is considered as incompressible. After obtaining the typical linear correlation between the incoming Reynolds number and the outlet flow oscillating frequency, the effect of outlet width and mixing chamber wedge inclination angle dimensional modifications is addressed, modifications of the outlet width are observed to create large variations on the FO performance. The origin of the self-sustained oscillations is also analyzed in the present manuscript and greatly helps in clarifying the forces acting on the jet inside the mixing chamber. In fact we can conclude saying that the current FO configuration is pressure driven although the mass flow forces appear to be a much more relevant than in previous FO configurations studied.

Coarse-grained molecular dynamics simulations are employed to investigate spatiotemporal evolution of vesicles (polymersomes) via self-assembly of randomly distributed amphiphilic diblock copolymers in water. Vesiculation pathway consists of several intermediate structures such as spherical/rodlike aggregates, wormlike micelles, lamellae, and cavities. Lamella to vesicle transition occurs at a constant aggregation number and is accompanied by a reduction in the solvent accessible surface area. Simulation predictions are in qualitative agreement with the mechanism of vesicle formation in which the unfavorable hydrophobic interactions between water molecules and polymer segments along the edge of the lamella are eliminated at the expense of gaining curvature energy. However, rod-lamella-vesicle transition is accompanied by an increase in copolymer packing density. Hence, the change in the surface area accompanying vesiculation predicted by the simulations is significantly lower than theoretical estimates. Changes in information entropy, quantified by the expectation of the logarithm of the probability distribution function of the segmental stretch parameter s, defined as the difference between the maximum and instantaneous segmental extension, are statistically insignificant along the vesiculation pathway. For rods, lamellae and polymersomes, s follows a log normal distribution. This is explained based on the configurational dynamics of a single diblock chain in water.

The possibility of a shock wave recovery at a discrete closed interface with a heated gas has been investigated. A two-dimensional model applied to conditions of optical discharges featuring spherical, elliptical, and drop-like configurations demonstrated that non-symmetry in the shock refraction contributes to the specific mechanism of recovery other than simply its compensation. Even though the full restoration of the hypersonic flow state doesn’t occur in a strict sense of it, clear reverse changes toward the initial shape of the shock front eventually take place, thus creating an appearance of a full recovery seen in experiments. From analysis for different interfaces symmetries, the factors determining the recovery dynamics are identified. The results are directly applicable to the problem of energy deposition into a hypersonic flow, however it can be useful anywhere else where the flow modifications following the interaction are important. The dimensionless form of the equations allows applications on any scale other than that demonstrated for the optical discharges.