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In order to reveal the migration and evolution of gas molecules in the actual oil–paper insulation composite system of transformer from the molecular level, the diffusion behavior of seven gas molecules (H2, CO, CO2, CH4, C2H2, C2H4, C2H6) generated during the operation and aging of oil-immersed transformers in the oil–paper composite insulation system is studied by molecular dynamics. Firstly, based on the molecular dynamics software, the model of the oil–paper composite insulation system and the gas molecule model is constructed. In order to compare and analyze the diffusion properties of gas molecules in a single medium, a single model of insulating oil and cellulose is also constructed. Then, the diffusion coefficients of gas molecules in the insulating oil, cellulose, and oil–paper insulating composite system are simulated and calculated. And the differences in the diffusion properties of gas molecules in the three insulating mediums are discussed. Finally, the microscopic mechanism of diffusion of different gas molecules in the three mediums is analyzed. The simulation results show that among the three mediums, the diffusion coefficient of H2 is the largest, while the diffusion coefficients of the other gas molecules are not very different. The diffusion coefficients of the seven gas molecules are the smallest in the oil-immersed paper composite insulation system, followed by cellulose, while the diffusion coefficients are the largest in mineral oil. It indicates that the diffusion of gas molecules is inhibited in oil–paper insulation systems where the insulating paper is completely immersed in oil. This is mainly due to the fact that the insulating oil completely penetrates into the paper, filling the pores and voids between the fibers, resulting in a reduction in the transition vacancies of the intermediate gas molecules, which hinders the diffusion of the gas molecules. [ABSTRACT FROM AUTHOR]

The paper/oil system is the main component of transformer insulation. Indicator plays a vital role in assessing the aging condition of local hot spots of transformer insulation paper. The cellulosic insulating paper is mainly composed of cellobiose. This study uses the molecular dynamics method based on reactive force field (ReaxFF) to pyrolyze the insulating paper. Various production paths of ethanol were studied at the atomic level through ReaxFF simulations. A model consisting of 40 cellobioses was established for repeated simulation at 500 K–3000 K. Besides, to explore the relationship between the intermediate products and ethanol, the combination model of intermediate products (levoglucosan, acetaldehyde, 2,2-dihydroxyacetaldehyde) was established for repeated simulation. The simulation results showed that the increase in temperature can accelerate the production of ethanol from insulating paper and its pyrolysis intermediate products, which matched the related experimental results. This study can provide an effective reference for the use of ethanol as an indicator to assess the aging condition of the local hot spots of transformers. [ABSTRACT FROM AUTHOR]

In this paper, polysiloxane is used to modify insulation paper cellulose, and molecular dynamics methods are used to evaluate the glass transition temperature and mechanical properties of the paper before and after the modification. Analysis of the static mechanical performance of the model shows that, with increasing temperature, the elastic modulus of both the modified and unmodified cellulose models decreases gradually. However, the elastic modulus of the modified model is greater than that of the unmodified model. Using the specific volume method and calculation of the mean square displacement of the models, the glass transition temperature of the modified cellulose model is found to be 48 K higher than that of the unmodified model. Finally, the changes in the mechanical properties and glass transition temperature of the model are analyzed by energy and free volume theory. The glass transition temperatures of the unmodified and modified cellulose models are approximately 400 K and 450 K, respectively. These results are consistent with the conclusions obtained from the specific volume method and the calculation of the mean square displacement. It can be concluded that the modification of insulation paper cellulose with polysiloxane will effectively improve its thermal stability. [ABSTRACT FROM AUTHOR]

To study the microscopic thermal aging mechanism of insulating paper cellulose through molecular dynamics simulation, it is important to select suitable DP (Degree of Polymerization) and force field for the cellulose model to shorten the simulation time and obtain correct and objective simulation results. Here, the variation of the mechanical properties and solubility parameters of models with different polymerization degrees and force fields were analyzed. Numerous cellulose models with different polymerization degrees were constructed to determine the relative optimal force field from the perspectives of the similarity of the density of cellulose models in equilibrium to the actual cellulose density, and the volatility and repeatability of the mechanical properties of the models through the selection of a stable polymerization degree using the two force fields. The results showed that when the polymerization degree was more than or equal to 10, the mechanical properties and solubility of cellulose models with the COMPASS (Condensed-phase Optimized Molecular Potential for Atomistic Simulation Studies) and PCFF (Polymer Consistent Force Field) force fields were in steady states. The steady-state density of the cellulose model using the COMPASS force field was closer to the actual density of cellulose. Thus, the COMPASS force field is favorable for molecular dynamics simulation of amorphous cellulose. [ABSTRACT FROM AUTHOR]

Seven composite models of meta-aramid fibers with different moisture contents were studied using molecular dynamics simulation. The effects of moisture on the thermal stability and mechanical properties of the fibers and their mechanisms were analyzed, considering characteristics such as hydrogen bonding, free volume, mean square displacement, and mechanical parameters. The simulation results showed that the large number of hydrogen bonds between water molecules and meta-aramid fibers destroyed the original hydrogen-bond network. Hydrogen bonds between the molecular chains of meta-aramid fibers were first destroyed, and their number decreased with increasing moisture content. The free volume of the fibers thereby increased, the interactions between fiber chains weakened with increasing moisture content, and the fiber chain movement intensified accordingly. The ratio of diffusion coefficients of the water molecules to moisture contents of the composite models increased linearly, and the water molecule diffusion increased, which accelerated the rate of damage to the original hydrogen-bond network of the meta-aramid fibers and further reduced their thermal stability. In general, the mechanical properties of the composites were negatively related to their moisture content. [ABSTRACT FROM AUTHOR]

Molecular dynamics simulations were used to analyze the internal mechanism for the observed improvement in performance of nano-modified meta-aramid insulation paper from a microscopic point of view. The results showed that the k-polyphenylsilsesquioxane(PPSQ) modified meta-aramid insulation paper was superior to b-PPSQ modified meta-aramid insulation paper in terms of its thermal stability and mechanical and electrical properties. The analysis of microscopic parameters showed that the stiffness of k-PPSQ was less than that of b-PPSQ, and the hydroxyl groups on the open-loop system were more likely to enter the dispersed system, resulting in higher bonding strength, meta-aramid fiber chains between k-PPSQ molecules, and the formation of hydrogen bonds. Additionally, the nano-enhancement effects of k-PPSQ and b-PPSQ resulted in various improvements, including a reduction in pores between molecules in the blend model, an increase in the contact area, the formation of interfacial polarization, and a reduction in defects at the interface. [ABSTRACT FROM AUTHOR]

Cellulosic insulation paper is usually used in oil-immersed transformer insulation systems. In this study, the molecular dynamics method based on reaction force field (ReaxFF) was used to simulate the pyrolysis process of a cellobiose molecular model. Through a series of ReaxFF- Molecular Dynamics (MD) simulations, the generation path of ethanol at the atomic level was studied. Because the molecular system has hydrogen bonding, force-bias Monte Carlo (fbMC) is mixed into ReaxFF to reduce the cost of calculation by reducing the sampled data. In order to ensure the reliability of the simulation, a model composed of 20 cellobioses and a model composed of 40 cellobioses were respectively established for repeated simulation in the range of 500–3000 K. The results show that insulating paper produced ethanol at extreme thermal fault, and the intermediate product of vinyl alcohol is the key to the aging process. It is also basically consistent with others' previous experiment results. So it can provide an effective reference for the use of ethanol as an indicator to evaluate the aging condition of transformers. [ABSTRACT FROM AUTHOR]

In order to investigate the relationship between the molecular structure of fibers and the differences in physicochemical interactions between fibers and asphalt on the performance of fiber-modified asphalt, this paper chose two types of fibers with different chemical structures: straw fiber and polyester fiber. First, the differences in molecular interactions between the two fibers and asphalt were explored using molecular dynamics, then the differences in the adsorption capacity of the two fibers on asphalt components were tested by attenuated total reflection infrared spectroscopy experiments, and finally, the differences in the rheological properties of the two fiber-modified asphalts were tested by dynamic shear rheology and low-temperature creep experiments. The molecular dynamics simulation findings reveal that polyester fibers may intersperse into asphalt molecules and interact with them via structures such as aromatic rings, whereas straw fibers are merely adsorbed on the asphalt's surface. Straw fibers and asphalt exhibit hydrogen bonding, whereas polyester fibers and asphalt display van der Waals interactions. The results of attenuated total reflectance infrared spectroscopy indicated that polyester fiber absorbed asphalt components better than straw fiber. The rheological tests revealed that the polyester fiber had the highest complex shear modulus in the temperature range of 46–82 °C, and at 64 °C, the phase angle was 4.289° lower than that of the straw fiber-treated bitumen. Polyester fiber-modified asphalt had a 32.48%, 15.72%, and 6.09% lower creep modulus than straw fiber-modified asphalt at three low-temperature conditions: −6 °C, −12 °C, and −18 °C. It is clear that fibers with aromatic rings as a chemical structure outperform lignin-based fibers in terms of improving asphalt characteristics. The research findings can serve as a theoretical foundation for the selection of fibers to produce fiber-modified asphalt. [ABSTRACT FROM AUTHOR]

The papers by Yang et al. [[5]] and Wang et al. [[6]] mainly studied the corrosion of CO SB 2 sb on gathering pipelines and the monitoring of the corrosion rate. The paper by Hou et al. [[1]] investigated the microscopic adsorption pattern of CH SB 4 sb and the competitive adsorption behavior of CH SB 4 sb and CO SB 2 sb in sodium-based montmorillonite using molecular simulation methods. The CO SB 2 sb pre-pad energized fracturing technology can not only further increase oil production, but also effectively realize the geological storage and utilization of CO SB 2 sb , thus greatly reducing the greenhouse effect. [Extracted from the article]

An accelerated thermal aging process was used to simulate the condition of paper insulation in transformer oil-paper systems. Optical parameters of the insulation paper after various aging intervals were analyzed with terahertz time-domain spectroscopy (THz-TDS) over the range 0.1~1.8 THz. The result shows that the paper had seven absorption peaks at 0.19, 0.49, 0.82, 1.19, 1.43, 1.53, and 1.74 THz, and density functional theory of B3LYP/6-311G+ (d, p) was used to simulate the molecular dynamics of the repeating component (cellobiose) of the cellulose paper. Theoretical spectra were consistent with experiment, which had absorption peaks at 0.18, 0.82, 1.47, and 1.53 THz in the same frequency range. At the same time, the paper samples after various aging intervals had different refractive indexes, and least squares fitting revealed a linear relationship between the degree of polymerization and the refractive index of the paper. Hence, this paper demonstrates that THz-TDS could be used to analyze the aging condition of transformer insulation paper and provides the theoretical and experimental basis for detection. [ABSTRACT FROM AUTHOR]

Organic acid is an important factor that accelerates the aging of cellulosic insulation materials. In this study, the interactions between cellulose and five acids, representative of what may be found in an aging transformer, were studied using molecular dynamics. The adsorption process of the five acids onto the surface of crystalline cellulose shows that the three low molecular acids are more readily adsorbed onto cellulose than the two high molecular acids. The deformation and adsorption energies of the acids all increase with an increase in molecular weight when they are stably interacting with cellulose. However, the differences between adsorption energies and deformation energies are positive for the three low molecular acids, whereas they are negative for the two high molecular acids. This indicates that the attachments onto cellulose of low molecular acids are considerably more stabilized than those of the high molecular acids. This is consistent with the experimental results. Furthermore, based on the calculated solubility parameters of acids, the experimental result that the three low molecular acids are to a large degree absorbed onto the cellulose, whereas the two high molecular acids remain in the oil, was theoretically elucidated using the theory of similarity and intermiscibility. [ABSTRACT FROM AUTHOR]

SiC devices have been typically subjected to extreme environments and complex stresses during operation, such as intense radiation and large diurnal amplitude differences on the lunar surface. Radiation displacement damage may lead to degradation or failure of the performance of semiconductor devices. In this paper, the effects of temperature and incidence angle on the irradiation cascade effect of 6H-SiC were investigated separately using the principles of molecular dynamics. Temperatures were set to 100 K, 150 K, 200 K, 250 K, 300 K, 350 K, 400 K and 450 K. The incidence direction was parallel to the specified crystal plane, with angles of 8°, 15°, 30°, 45°, 60° and 75° to the negative direction of the Z-axis. In this paper, the six types of defects were counted, and the microscopic distribution images and trajectories of each type of defect were extracted. The results show a linear relationship between the peak of the Frenkel pair and temperature. The recombination rate of Frenkel pairs depends on the local temperature and degree of aggregation at the center of the cascade collision. Increasing the angle of incidence first inhibits and then promotes the production of total defects and Frenkel pairs. The lowest number of total defects, Frenkel pairs and antisite defects are produced at a 45° incident angle. At an incidence angle of 75°, larger size hollow clusters and anti-clusters are more likely to appear in the 6H-SiC. [ABSTRACT FROM AUTHOR]

The integration of abscisic acid (ABA) into a chitosan–alginate gel blend unveils crucial insights into the formation and stability of these two substances. ABA, a key phytohormone in plant growth and stress responses, is strategically targeted for controlled release within these complexes. This study investigates the design and characterization of this novel controlled-release system, showcasing the potential of alginate–chitosan gel blends in ABA delivery. Computational methods, including molecular dynamics simulations, are employed to analyze the structural effects of microencapsulation, offering valuable insights into complex behavior under varying conditions. This paper focuses on the controlled release of ABA from these complexes, highlighting its strategic importance in drug delivery systems and beyond. This controlled release enables targeted and regulated ABA delivery, with far-reaching implications for pharmaceuticals, agriculture, and plant stress response studies. While acknowledging context dependency, the paper suggests that the liberation or controlled release of ABA holds promise in applications, urging further research and experimentation to validate its utility across diverse fields. Overall, this work significantly contributes to understanding the characteristics and potential applications of chitosan–alginate complexes, marking a noteworthy advancement in the field of controlled-release systems. [ABSTRACT FROM AUTHOR]

The behavior of oil droplets at solid surfaces is a key aspect of oil production and environmental protection. In this paper, the mechanisms of attachment and detachment of oil aggregates are studied via molecular dynamics simulations. The influence of oil–surface interactions on the shape and structure of adsorbed clusters is discussed. Using selected shape metrics, we prove quantitatively that the shape of oil aggregates changes from almost spherical droplets, through multilayer structures, to monolayer films. The oil detachment from solid surfaces plays a major role in enhanced oil recovery. Here, we investigated oil droplet detachment from the solid surface immersed in Janus nanoparticle suspensions. The nanoparticle is modeled as a dimer built of segments that exhibit different affinities to oil and solvent molecules. Our results indicated that the adsorption of Janus dimers on the surface of oil droplets played an essential role in the oil removal processes. Stronger adsorption causes faster detachment of the oil droplet. Based on our findings, suspensions of Janus dimers can be considered to be high-performance agents in removing oil droplets from solid surfaces. [ABSTRACT FROM AUTHOR]

In this investigation, the efficacy of PCA-GLU, a polymer obtained by copolymerizing citric acid and glutamic acid, as a corrosion inhibitor for carbon steel was investigated in a 3.5wt% NaCl solution. Electrochemical impedance spectroscopy (EIS) techniques and potentiodynamic polarization (PDP) measurements were used to evaluate the corrosion inhibition. The findings demonstrate that PCA-GLU has a 96.73% corrosion inhibition efficiency. Additionally, when the inhibitor concentration rises, the corrosion inhibition efficiency rises as well, reaching an ideal concentration of 400 mg/L. Furthermore, PCA-GLU can create an adsorption layer on the surface of Q235. This paper verifies the adsorption mechanism of PCA-GLU through molecular dynamics simulations of the system and quantum chemical calculations of corrosion inhibitors in solution. Ultimately, our research findings validate that PCA-GLU is an efficient corrosion inhibitor in safeguarding carbon steel against corrosion in marine environments. [ABSTRACT FROM AUTHOR]

Non-thermal plasma (NTP) synergistic anticancer strategies are a current hotspot of interest at the intersection of plasma biomedicine. Melittin (MEL) has been shown to inhibit cancer in many malignant tumors; however, its clinical application is controversial. Therefore, the transmembrane process and mechanism of MEL activity in different cell systems were studied and the combination of MEL and NTP was proposed in this paper. The results showed that the electrostatic attraction between MEL and the lipid bilayer contributes to the stable orientation of MEL on the membrane surface. In addition, sialic acid overexpression affects the degree to which MEL binds the membrane system and the stability of the membrane structure. The use of NTP to reduce the dosage of MEL and its related nonspecific cytolysis activity has certain clinical application value. The results of this study provide theoretical support for improving the clinical applicability of MEL and contribute to the further development of plasma biomedicine. [ABSTRACT FROM AUTHOR]

CO2 flooding plays a significant part in enhancing oil recovery and is essential to achieving CCUS (Carbon Capture, Utilization, and Storage). This study aims to understand the fundamental theory of CO2 dissolving and diffusing into crude oil and how these processes vary under reasonable reservoir conditions. In this paper, we primarily use molecular dynamics simulation to construct a multi-component crude oil model with 17 hydrocarbons, which is on the basis of a component analysis of oil samples through laboratory experiments. Then, the CO2 dissolving capacity of the multi-component crude was quantitatively characterized and the impacts of external conditions—including temperature and pressure—on the motion of the CO2 dissolution and diffusion coefficients were systematically investigated. Finally, the swelling behavior of mixed CO2–crude oil was analyzed and the diffusion coefficients were predicted; furthermore, the levels of CO2 impacting the oil's mobility were analyzed. Results showed that temperature stimulation intensified molecular thermal motion and increased the voids between the alkane molecules, promoting the rapid dissolution and diffusion of CO2. This caused the crude oil to swell and reduced its viscosity, further improving the mobility of the crude oil. As the pressure increased, the voids between the internal and external potential energy of the crude oil models became wider, facilitating the dissolution of CO2. However, when subjected to external compression, the CO2 molecules' diffusing progress within the oil samples was significantly limited, even diverging to zero, which inhabited the improvement in oil mobility. This study provides some meaningful insights into the effect of CO2 on improving molecular-scale mobility, providing theoretical guidance for subsequent investigations into CO2–crude oil mixtures' complicated and detailed behavior. [ABSTRACT FROM AUTHOR]

Bioresorbable magnesium-metal vascular stents are gaining popularity due to their biodegradable nature and good biological and mechanical properties. They are also suitable candidate materials for biodegradable stents. Due to the rapid degradation rate of Mg metal vascular scaffolds, a Mg/Zn bilayer composite was formed by a number of means, such as magnetron sputtering and physical vapor deposition, thus delaying the degradation time of the Mg metal vascular scaffolds while providing good radial support for the stenotic vessels. However, the interlaminar compounds at the metal interface have an essential impact on the mechanical properties of the bi-material interface, especially the cracking and delamination of the Mg matrix Zn coating vascular stent in the radially expanded process layer. Intermetallic compounds (IMCs) are commonly found in dual-layer composites, such as Mg/Zn composites and multi-layer structures. They are frequently overlooked in simulations aiming to predict mechanical properties. This paper analyses the interfacial failure processes and evolutionary mechanisms of interfacial fracture mechanics of a Mg/Zn interface with an intermetallic compound layer between coated Zn and Mg matrix metallic vascular stents. The simulation results show that the fracture mode in the Mg/Zn interface with an intermetallic compound involves typical ductile fracture under static tensile conditions. The dislocation line defects mainly occur on the side of the Mg, which induces the Mg/Zn interfacial crack to expand along the interface into the pure Mg. The stress intensity factor and the critical strain energy release rate decrease as the intermetallic compound layer's thickness gradually increases, indicating that the intensity of stress and the force of the crack extending and expanding along the crack tip are weakened. The presence of intermetallic compounds at the interface can significantly strengthen the mechanical properties of the material interface and alleviate the crack propagation between the interfaces. [ABSTRACT FROM AUTHOR]

In order to investigate the interphase mass transfer and component distribution characteristics of the CO2–water system under micro-scale and nano-scale transport conditions, a micro-scale kinetic model representing interphase mass transfer in the CO2–water/saline system is developed in this paper. The molecular dynamics method is employed to delineate the diffusion and mass transfer processes of the system's components, revealing the extent of the effects of variations in temperature, pressure, and salt ion concentration on interphase mass transfer and component distribution characteristics. The interphase mass transfer process in the CO2–water system under transport conditions can be categorized into three stages: approach, adsorption, and entrance. As the system temperature rises and pressure decreases, the peak density of CO2 molecules at the gas–liquid interface markedly drops, with their aggregation reducing and their diffusion capability enhancing. The specific hydration structures between salt ions and water molecules hinder the entry of CO2 into the aqueous phase. Additionally, as the salt concentration in water increases, the density peak of CO2 molecules at the gas–liquid interface slightly increases, while the density value in the water phase region significantly decreases. [ABSTRACT FROM AUTHOR]

In low-temperature environments, asphalt materials harden easily and become brittle, and the repeated action of traffic load further aggravates the cracking of and damage to the asphalt mixture. In order to explore high-performance asphalt pavement materials that are more suitable for cold climates, this paper selected four modifiers, namely SBS, rubber powder, SBR and TPS. With SBS as the main agent, combined with other modifiers, three types of base asphalts with grades of 70#, 90# and 110# were compositely modified to prepare 12 different combinations of composite-modified asphalt samples. The optimal dosage of the modifier was determined by the basic performance test of asphalt, and the compatibility, interaction energy and mechanical properties of the modifier and base asphalt at different temperatures were analyzed by molecular dynamics simulation. Subsequently, the high- and low-temperature rheological properties of various modified asphalts were systematically evaluated using a dynamic shear rheology test (DSR) and a bending beam rheology test (BBR), and the rheological properties and road performance indicators of each composite-modified asphalt were comprehensively compared so as to select the road materials most suitable for cold areas. The research results show that different grades of base asphalt and modifiers show good compatibility in the range of 160–175 °C. Among them, rubber powder and TPS modifier significantly improve the high-temperature mechanical properties of SBS-modified asphalt, while rubber powder and SBR modifier significantly improve its low-temperature mechanical properties. The DSR and BBR test results further show that SBS/rubber powder composite-modified asphalt exhibits excellent rheological properties under both high- and low-temperature conditions, and is the preferred solution for road materials in cold regions. [ABSTRACT FROM AUTHOR]

Bisphenols are a group of endocrine-disrupting chemicals used worldwide for the production of plastics and resins. Bisphenol A (BPA), the main bisphenol, exhibits many unwanted effects. BPA has, currently, been replaced with bisphenol F (BPF) and bisphenol S (BPS) in many applications in the hope that these molecules have a lesser effect on metabolism than BPA. Since bisphenols tend to partition into the lipid phase, their place of choice would be the cellular membrane. In this paper, I carried out molecular dynamics simulations to compare the localization and interactions of BPA, BPF, and BPS in a complex membrane. This study suggests that bisphenols tend to be placed at the membrane interface, they have no preferred orientation inside the membrane, they can be in the monomer or aggregated state, and they affect the biophysical properties of the membrane lipids. The properties of bisphenols can be attributed, at least in part, to their membranotropic effects and to the modulation of the biophysical membrane properties. The data support that both BPF and BPS, behaving in the same way in the membrane as BPA and with the same capacity to accumulate in the biological membrane, are not safe alternatives to BPA. [ABSTRACT FROM AUTHOR]

Cellulases are a set of lignocellulolytic enzymes, capable of producing eco-friendly low-cost renewable bioethanol. However, low stability and hydrolytic activity limit their wide-scale applicability at the industrial scale. In this work, we report the domain engineering of endoglucanase (cel6A) of Thermobifida fusca to improve their catalytic activity and thermal stability. Later, enzymatic activity and thermostability of the most efficient variant named as cel6A.CBC was analyzed by molecular dynamics simulations. This variant demonstrated profound activity against soluble and insoluble cellulosic substrates like filter paper, alkali-treated bagasse, regenerated amorphous cellulose (RAC), and bacterial microcrystalline cellulose. The variant cel6A.CBC showed the highest catalysis of carboxymethyl cellulose (CMC) and other related insoluble substrates at a pH of 6.0 and a temperature of 60 °C. Furthermore, a sound rationale was observed between experimental findings and molecular modeling of cel6A.CBC which revealed thermostability of cel6A.CBC at 26.85, 60.85, and 74.85 °C as well as structural flexibility at 126.85 °C. Therefore, a thermostable derivative of cel6A engineered in the present work has enhanced biological performance and can be a useful construct for the mass production of bioethanol from plant biomass. [ABSTRACT FROM AUTHOR]

Checkpoint kinases 1 and 2 (CHK1 and CHK2) are enzymes that are involved in the control of DNA damage. At the present time, these enzymes are some of the most important targets in the fight against cancer since their inhibition produces cytotoxic effects in carcinogenic cells. This paper proposes the use of spirostans (Sp), natural compounds, as possible inhibitors of the enzymes CHK1 and CHK2 from an in silico analysis of a database of 155 molecules (S5). Bioinformatics studies of molecular docking were able to discriminate between 13 possible CHK1 inhibitors, 13 CHK2 inhibitors and 1 dual inhibitor for both enzymes. The administration, distribution, metabolism, excretion and toxicity (ADMETx) studies allowed a prediction of the distribution and metabolism of the potential inhibitors in the body, as well as determining the excretion routes and the appropriate administration route. The best inhibition candidates were discriminated by comparing the enzyme-substrate interactions from 2D diagrams and molecular docking. Specific inhibition candidates were obtained, in addition to studying the dual inhibitor candidate and observing their stability in dynamic molecular studies. In addition, Highest Occupied Molecular Orbital—Lowest Unoccupied Molecular Orbital (HOMO-LUMO) interactions were analyzed to study the stability of interactions between the selected enzymes and spirostans resulting in the predominant gaps from HOMOCHKs to LUMOSp (Highest Occupied Molecular Orbital of CHKs—Lowest Unoccupied Molecular Orbital of spirostan). In brief, this study presents the selection inhibitors of CHK1 and CHK2 as a potential treatment for cancer using a combination of molecular docking and dynamics, ADMETx predictons, and HOMO-LUMO calculation for selection. [ABSTRACT FROM AUTHOR]

The design and optimization of antimicrobial materials (polymers, biomolecules, or nanocomposites) can be significantly advanced by computational methodologies like molecular dynamics (MD), which provide insights into the interactions and stability of the antimicrobial agents within the polymer matrix, and machine learning (ML) or design of experiment (DOE), which predicts and optimizes antimicrobial efficacy and material properties. These innovations not only enhance the efficiency of developing antimicrobial polymers but also enable the creation of materials with tailored properties to meet specific application needs, ensuring safety and longevity in their usage. Therefore, this paper will present the computational methodologies employed in the synthesis and application of antimicrobial polymers, biomolecules, and nanocomposites. By leveraging advanced computational techniques such as MD, ML, or DOE, significant advancements in the design and optimization of antimicrobial materials are achieved. A comprehensive review on recent progress, together with highlights of the most relevant methodologies' contributions to state-of-the-art materials science will be discussed, as well as future directions in the field will be foreseen. Finally, future possibilities and opportunities will be derived from the current state-of-the-art methodologies, providing perspectives on the potential evolution of polymer science and engineering of novel materials. [ABSTRACT FROM AUTHOR]

The commonly used aluminum–copper alloys in industry are mainly rolled plates and extruded or drawn bars. The aluminum–copper alloys' anisotropy generated in the manufacturing process is unfavorable for subsequent applications. Its underlying mechanism shall be interpreted from a microscopic perspective. This paper conducted the loading simulation on Al–4%Cu alloy crystals at the microscopic scale with molecular dynamics technology. Uniaxial tension and compression loading were carried out along three orientations: X-< 1 ¯ 12 >, Y-< 1 1 ¯ 1 >, and Z-<110>. It analyzes the micro-mechanisms that affect the performance changes of aluminum–copper alloys through the combination of stress–strain curves and different organizational analysis approaches. As shown by the results, the elastic modulus and yield strength are the highest under tension along the < 1 1 ¯ 1 > direction. Such is the case for the reasons below: The close-packed plane of atoms ensures large atomic binding forces. In addition, the Stair-rod dislocation forms a Lomer–Cottrell dislocation lock, which has a strengthening effect on the material. The elastic modulus and yield strength are the smallest under tension along the <110> direction, and the periodic arrangement of HCP atom stacking faults serves as the main deformation mechanism. This is because the atomic arrangement on the <110> plane is relatively loose, which tends to cause atomic misalignment. When compressed in different directions, the plastic deformation mechanism is mainly dominated by dislocations and stacking faults. When compressed along the <110> direction, it has a relatively high dislocation density and the maximum yield strength. That should be attributed to the facts below. As the atomic arrangement of the <110> plane itself was not dense originally, compression loading would cause an increasingly tighter arrangement. In such a case, the stress could only be released through dislocations. This research aims to provide a reference for optimizing the processing technology and preparation methods of aluminum–copper alloy materials. [ABSTRACT FROM AUTHOR]

The formation of amyloid fibrils is a common feature of many protein systems. It has implications in both health, as amyloid fibrils are implicated in over 30 degenerative diseases, and in the biological functions of proteins. Surfaces have long been known to affect the formation of fibrils but the specific effect depends on the details of both the surface and protein. Fully understanding the role of surfaces in fibrillization requires microscopic information on protein conformation on surfaces. In this paper replica exchange molecular dynamics simulation is used to investigate the model fibril forming protein, A β (10–40) (a 31-residue segment of the amyloid-beta protein) on surfaces of different hydrophobicity. Similar to other proteins A β (10–40) is found to adsorb strongly onto hydrophobic surfaces. It also adopts significantly different sets of conformations on hydrophobic and polar surfaces, as well as in bulk solution. On hydrophobic surfaces, it adopts partially helical structures, with the helices overlapping with beta-strand regions in the mature fibril. These may be helical intermediates on the fibril formation pathway, suggesting a mechanism for the enhanced fibril formation seen on hydrophobic surfaces. [ABSTRACT FROM AUTHOR]

The production of many components used in MEMS or NEMS devices, especially those with com-plex shapes, requires machining as the best option among manufacturing techniques. Ultraprecision machining is normally employed to achieve the required shapes, dimensional accuracy, or improved surface quality in most of these devices and other areas of application. Compared to conventional machining, ultraprecision machining involves complex phenomenal processes that require extensive investigations for a better understanding of the material removal mechanism. Materials such as semiconductors, composites, steels, ceramics, and polymers are commonly used, particularly in devices designed for harsh environments or applications where alloyed metals may not be suitable. However, unlike alloyed metals, materials like semiconductors (e.g., silicon), ceramics (e.g., silicon carbide), and polymers, which are typically brittle and/or hard, present significant challenges. These challenges include achieving precise surface integrity without post-processing, managing the ductile-brittle transition, and addressing low material removal rates, among others. This review paper examines current research trends in mechanical ultraprecision machining and sustainable ultraprecision machining, along with the adoption of molecular dynamics simulation at the micro and nano scales. The identified challenges are discussed, and potential solutions for addressing these challenges are proposed. [ABSTRACT FROM AUTHOR]

In this paper, classical molecular dynamics simulations were used to explore the impact of deposition temperature and bias voltage on the growth of Al2O3 thin films through magnetron sputtering. Ion energy distributions were derived from plasma mass spectrometer measurements. The fluxes of deposited particles (Ar+, Al+, and O−) were categorized into low, medium, and high energies, and the results show that the films are dominated by amorphous Al2O3 at low incident energies without applying bias. As the deposition temperature increased, the crystallinity of the films also increased, with the crystals predominantly consisting of γ-Al2O3. The crystal content of the deposited films increased when biased with −20 V compared to when no bias was applied. Crystalline films were successfully obtained at a deposition temperature of 773 K with a −20 V bias. When biased with −40 V, crystals could be obtained at a lower deposition temperature of 573 K. Increasing the bias enables the particles to have higher energy to overcome the nucleation barrier of the crystallization process, leading to a greater degree of film crystallization. At this stage, the average bond length between Al-O is measured to be approximately 1.89 Å to 1.91 Å, closely resembling that of the crystal. [ABSTRACT FROM AUTHOR]

Titanium and titanium alloys have been widely applied in the manufacture of aircraft engines and aircraft skins, the mechanical properties of which have a crucial influence on the safety and lifespan of aircrafts. Based on nanotwinned titanium models with different twin boundary spacings, the impacts of different loadings and twin boundary spacings on the plastic deformation of titanium were studied in this paper. It was found that due to the different contained twin boundaries, the different types of nanotwinned titanium possessed different dislocation nucleation abilities on the twin boundaries, different types of dislocation–twin interactions occurred, and significant differences were observed in the mechanical properties and plastic deformation mechanisms. For the { 10 1 - 2 } twin, basal plane dislocations were likely to nucleate on the twin boundary. The plastic deformation mechanism of the material under tensile loading was dominated by partial dislocation slip on the basal plane and face-centered cubic phase transitions, and the yield strength of the titanium increased with decreasing twin boundary spacing. However, under compression loading, the plastic deformation mechanism of the material was dominated by a combination of partial dislocation slip on the basal plane and twin boundary migration. For the { 10 1 - 1 } twin under tensile loading, the plastic deformation mechanism of the material was dominated by partial dislocation slip on the basal plane and crack nucleation and propagation, while under compression loading, the plastic deformation mechanism of the material was dominated by partial dislocation slip on the basal plane and twin boundary migration. For the {1124} twin, the interaction of its twin boundary and dislocation could produce secondary twins. Under tensile loading, the plastic deformation mechanism of the material was dominated by dislocation–twin and twin–twin interactions, while under compression loading, the plastic deformation mechanism of the material was dominated by partial dislocation slip on the basal plane, and the product of the dislocation–twin interactions was basal dislocation. All these results are of guiding value for the optimal design of microstructures in titanium, which should be helpful for achieving strong and tough metallic materials for aircraft manufacturing. [ABSTRACT FROM AUTHOR]

This paper systematically investigates the structure, stability, and electronic properties of niobium carbide clusters, NbmCn (m = 5, 6; n = 1–7), using density functional theory. Nb5C2 and Nb5C6 possess higher dissociation energies and second-order difference energies, indicating that they have higher thermodynamic stability. Moreover, ab initio molecular dynamics (AIMD) simulations are used to demonstrate the thermal stability of these structures. The analysis of the density of states indicates that the molecular orbitals of NbmCn (m = 5, 6; n = 1–7) are primarily contributed by niobium atoms, with carbon atoms having a smaller contribution. The composition of the frontier molecular orbitals reveals that niobium atoms contribute approximately 73.1% to 99.8% to NbmCn clusters, while carbon atoms contribute about 0.2% to 26.9%. [ABSTRACT FROM AUTHOR]

Featured Application: The materials studied may be used in the radioactive waste vitrification process. Additionally, the proposed simulation method may be useful in optimizing glass composition and predicting the glass elements migration. Among the many possible applications of iron phosphate glasses, one of them is that they are promising materials in waste vitrification, particularly for radioactive waste. In vitrified form, waste elements should be permanently immobilized in a glass network as they are susceptible to harsh environmental conditions. The self-diffusion of the vitrified material species may limit the potential usefulness of the glasses. This paper presents the possibility of using molecular dynamics simulations to study this process and the substitution of SrO into an iron phosphate glass network. It was evidenced that the self-diffusion mechanism differed significantly depending on whether the glass was in a solid or liquid state. The proposed method also offered a relatively easy prediction of glass characteristic temperatures, such as transformation and flow. We also observed, and here describe, an aggregation process of the glass elements that may drive their crystallization. The obtained results are discussed in light of the experimental and theoretical structural feature literature data. [ABSTRACT FROM AUTHOR]

The automotive industry is entering a digital revolution, driven by the need to develop new products in less time that are high-quality and environmentally friendly. A proper manufacturing process influences the performance of the door grommet during its lifetime. In this work, uniaxial tensile tests based on molecular dynamics simulations have been performed on an ethylene–propylene–diene monomer (EPDM) material to investigate the effect of the crosslink density and its variation with temperature. The Mooney–Rivlin (MR) model is used to fit the results of molecular dynamics (MD) simulations in this paper and an exponential-type model is proposed to calculate the parameters C 1 (T) and C 2 T . The experimental results, confirmed by hardness tests of the cured part according to ASTM 1415-88, show that the free volume fraction and the crosslink density have a significant effect on the stiffness of the EPDM material in a deformed state. The results of molecular dynamics superposition on the MR model agree reasonably well with the macroscopically observed mechanical behavior and tensile stress of the EPDM at the molecular level. This work allows the accurate characterization of the stress–strain behavior of rubber-like materials subjected to deformation and can provide valuable information for their widespread application in the injection molding industry. [ABSTRACT FROM AUTHOR]

With the development of the electronics industry, the requirements for chips are getting higher and higher, and thinner and thinner wafers are needed to meet the processing of chips. In this study, a model of the adhesion state of semiconductor wafers in the stacking–clamping process based on microarray adsorption was established, the composition adhesion was discussed, the microarrays of different materials and pressures were experimentally studied, and a molecular dynamics model was established. The molecular dynamics analysis showed that the adhesion force was only related to the type of atom, and the applied pressure did not change the adhesion force. According to the simulation results, the tangential adhesion between the metal and the wafer is greater than that between the ceramic and the wafer, the adsorption force between the aluminum–magnesium alloy and the silicon wafer is shown in the normal direction, and the repulsion force between other materials and the silicon wafer is shown in the normal direction. During the pressure process, the metal is in the elastic deformation stage between the metal and the wafer, the wafer is plastically deformed in the silicon carbide ceramic and wafer, and the wafer is elastically deformed in the alumina ceramic and wafer. In this paper, the adhesion between the substrate and the wafer is studied, a method of constructing microarrays to enhance adhesion is proposed, and the tangential deformation of the array unit under pressure is studied, which provides theoretical support for increasing the adhesion by constructing microarrays. [ABSTRACT FROM AUTHOR]

CO2-enhanced coalbed methane recovery (CO2-ECBM) has been demonstrated as an effective enhanced oil recovery (EOR) technique that enhances the production of coalbed methane (CBM) while achieving the goal of CO2 sequestration. In this paper, the grand canonical Monte Carlo simulation is used to investigate the dynamic mechanism of CO2-ECBM in anthracite pores. First, an anthracite pore containing both organic and inorganic matter was constructed, and the adsorption and diffusion characteristics of CO2 and CH4 in the coal pores under different temperature and pressure conditions were studied by molecular dynamics (MD) simulations. The results indicate that the interaction energy of coal molecules with CO2 and CH4 is positively associated with pressure but negatively associated with temperature. At 307.15 K and 101.35 kPa, the interaction energies of coal adsorption of single-component CO2 and CH4 are −1273.92 kJ·mol−1 and −761.53 kJ·mol−1, respectively. The interaction energy between anthracite molecules and CO2 is significantly higher compared to CH4, indicating that coal has a greater adsorption capacity for CO2 than for CH4. Furthermore, the distribution characteristics of gas in the pores before and after injection indicate that CO2 mainly adsorbs and displaces CH4 by occupying adsorption sites. Under identical conditions, the diffusion coefficient of CH4 surpasses that of CO2. Additionally, the growth rate of the CH4 diffusion coefficient as the temperature increases is higher than that of CO2, which indicates that CO2-ECBM is applicable to high-temperature coal seams. The presence of oxygen functional groups in anthracite molecules greatly influences the distribution of gas molecules within the pores of coal. The hydroxyl group significantly influences the adsorption of both CH4 and CO2, while the ether group has a propensity to impact CH4 adsorption, and the carbonyl group is inclined to influence CO2 adsorption. The research findings are expected to provide technical support for the effective promotion of CO2-ECBM technology. [ABSTRACT FROM AUTHOR]

In order to investigate the cross-scale effects of the interaction between the hard and soft segments of stiff polyurethane foam on the material's mesoscopic pore structure and macroscopic compression characteristics in various negative-temperature environments, this paper used molecular dynamics to calculate the interaction differences between hard and soft segments in different negative-temperature environments. The effects of various negative-temperature settings on the cell structure of stiff polyurethane foam were investigated using scanning electron microscopy and Image J software. Finally, macro experiments were used to determine the influence of a negative-temperature environment on the characteristics of stiff polyurethane foam (such as compressibility). The molecular simulation calculation results show that in a negative-temperature environment, decreasing temperature gradually increases the interaction between hard segment molecules and soft segment molecules, resulting in an increase in the molecules' modulus and cohesive energy density. The scanning electron microscope results reveal that a negative-temperature environment gradually increases the pore diameter of stiff polyurethane foam. The compression experiment findings demonstrate that, for the same service duration, the compressive strength in the −20 °C environment is 27.53% higher than that in the 0 °C environment. The study's findings reveal a microscopic mechanism for the following receiving alterations and toughness enhancement of rigid polyurethane foam throughout service in negative-temperature conditions. [ABSTRACT FROM AUTHOR]

Effectively enhancing oil recovery can be achieved by reducing the viscosity of crude oil. Therefore, this paper investigated the viscosity reduction behavior of carbon nanotube viscosity reducers with different molecular structures at the oil–water interface, aiming to guide the synthesis of efficient viscosity reducers based on molecular structure. This study selected carbon nanotubes with different functional groups (NH2-CNT, OH-CNT, and COOH-CNT) for research, and carbon nanotubes with varying carbon chain lengths were synthesized. These were then combined with Tween 80 to form a nanofluid. Scanning electron microscopy analysis revealed an increased dispersibility of carbon nanotubes after introducing carbon chains. Contact angle experiments demonstrated that -COOH exhibited the best hydrophilic effect. The experiments of zeta potential, conductivity, viscosity reduction, and interfacial tension showed that, under the same carbon chain length, the conductivity and viscosity reduction rate sequence for different functional groups was -NH2 < -OH < -COOH. The dispersing and stabilizing ability and interfacial tension reduction sequence for different functional groups was -COOH < -OH < -NH2. With increasing carbon chain length, conductivity and interfacial tension decreased, and the viscosity reduction rate and the dispersing and stabilizing ability increased. Molecular dynamics simulations revealed that, under the same carbon chain length, the diffusion coefficient sequence for different functional groups was -NH2 < -OH < -COOH. The diffusion coefficient gradually decreased as the carbon chain length increased, resulting in better adsorption at the oil–water interface. This study holds significant importance in guiding viscosity reduction in heavy oil to enhance oil recovery. [ABSTRACT FROM AUTHOR]

In order to study the importance of the diffusion mechanism of CH4 and CO2 in coal for the development of coalbed methane, the aim of this paper is to reveal the influence mechanism of pressure, temperature, water content and other factors on the molecular diffusion behavior of gas at the molecular level. In this paper, non-sticky coal in Chicheng Coal Mine is taken as the research object. Based on the molecular dynamics method (MD) and Monte Carlo (GCMC) method, the diffusion characteristics and microscopic mechanism of CH4 and CO2 in coal under different pressures (100 kPa–10 MPa), temperatures (293.15–313.15 K) and water contents (1–5%) were analyzed in order to lay a theoretical foundation for revealing the diffusion characteristics of CBM in coal, and provide technical support for further improving CBM extraction. The results show that high temperature is conducive to gas diffusion, while high pressure and water are not conducive to gas diffusion in the coal macromolecular model. [ABSTRACT FROM AUTHOR]

As one of the varieties of magnet wire, the enameled wire has excellent mechanical properties, heat resistance, ageing resistance, dimensional stability and chemical stability. This is one of the keys affecting the development of the electrical industry, especially the development of new motors. Different varieties of enameled wire insulating varnishes have advantages and disadvantages, in addition to their general properties. In order to improve the service life and reliability of the electrical coil of the motor, it is necessary to select the appropriate enameled wire reasonably according to different purposes. Molecular simulation technology can play a guiding role in the relationship between the molecular structure and properties of resins, help to understand the microscopic mechanism, shorten the experimental period, improve efficiency and save costs. In this paper, based on density functional theory (DFT) and molecular dynamics (MD), the microscopic properties of four insulating resins, polyamide–imide (PAI), polyester (PET), polyesterimide (PEI), and polyimide (PI), were studied. We also studied the influence mechanism of the insulating resin microstructure on the macroscopic properties of enameled wires, including adhesion, insulating properties and flexibility. The calculation results show that the polyester insulating enameled wire paint has good insulation performance and flexibility, the polyamide–imide paint has the best adhesion, and the polyimide insulating paint has very reliable insulation performance and flexibility. The performance research in this paper lays a foundation for the preparation of insulating resin coatings with better comprehensive properties. The performance research in this paper lays a foundation for preparing insulating resin paint with excellent comprehensive performance. [ABSTRACT FROM AUTHOR]

Histone deacetylases (HDACs) are crucial in gene transcription, removing acetyl groups from histones. They also influence the deacetylation of non-histone proteins, contributing to the regulation of various biological processes. Thus, HDACs play pivotal roles in various diseases, including cancer, neurodegenerative disorders, and inflammatory conditions, highlighting their potential as therapeutic targets. This paper reviews the structure and function of the four classes of human HDACs. While four HDAC inhibitors are currently available for treating hematological malignancies, numerous others are undergoing clinical trials. However, their non-selective toxicity necessitates ongoing research into safer and more efficient class-selective or isoform-selective inhibitors. Computational methods have aided the discovery of HDAC inhibitors with the desired potency and/or selectivity. These methods include ligand-based approaches, such as scaffold hopping, pharmacophore modeling, three-dimensional quantitative structure–activity relationships, and structure-based virtual screening (molecular docking). Moreover, recent developments in the field of molecular dynamics simulations, combined with Poisson–Boltzmann/molecular mechanics generalized Born surface area techniques, have improved the prediction of ligand binding affinity. In this review, we delve into the ways in which these methods have contributed to designing and identifying HDAC inhibitors. [ABSTRACT FROM AUTHOR]

In order to address the issues of energy depletion, more resources are being searched for in the deep sea. Therefore, research into how the deep-sea environment affects cement-based materials for underwater infrastructure is required. This paper examines the impact of ocean depth (0, 500, 1000, and 1500 m) on the ion interaction processes in concrete nanopores using molecular dynamics simulations. At the portlandite interface, the local structural and kinetic characteristics of ions and water molecules are examined. The findings show that the portlandite surface hydrophilicity is unaffected by increasing depth. The density profile and coordination number of ions alter as depth increases, and the diffusion speed noticeably decreases. The main cause of the ions' reduced diffusion velocity is expected to be the low temperature. This work offers a thorough understanding of the cement hydration products' microstructure in deep sea, which may help explain why cement-based underwater infrastructure deteriorates over time. [ABSTRACT FROM AUTHOR]

The present paper provides a brief overview of the existing methods for energy separation and an analysis of the possibility of the practical application of the Hartmann–Sprenger effect to provide quasi-isothermal pressure reduction of natural gas at the facilities within a gas transmission system. The recommendations of external authors are analyzed. A variant of a quasi-isothermal pressure regulator is proposed, which assumes the mixing of flows after energy separation. Using a numerical simulation of gas dynamics, it is demonstrated that the position of the resonators can be determined on the basis of calculations of the structure of the underexpanded jet without taking into account the resonator and, accordingly, without the need for time-consuming calculations of the dynamics of the processes. Based on the results of simulating the gas dynamics of two nozzle–resonator pairs installed in a single flow housing, it is shown that, in order to optimize the regulator length, the width of the passage between the two nearest resonators should be greater than or equal to the sum of diameters of the critical sections of the nozzles. Numerical vibroacoustic analysis demonstrated that the most dangerous part of the resonator is the frequency of its natural oscillations. [ABSTRACT FROM AUTHOR]

The work aims to enhance and modify the armature surface in electromagnetic rail launch systems and improve its anti-ablation performance to better resist the impact ablation effects of high-temperature and high-speed arcs during the electromagnetic rail launch process and improve launch reliability. TiC particles are widely selected as metal material reinforcements, with advantages such as high melting points and high hardness. In this paper, the arc impact model of pure aluminum alloy and the arc impact model of TiC particle-reinforced aluminum-matrix composite coating–pure aluminum alloy were constructed based on molecular dynamics simulation. The ablation resistance of the material was evaluated by analyzing the depth of arc impact, the mass loss of the model, the number of gasification atoms, and the surface temperature of the material. The protection mechanism of the modified layer on the substrate was revealed by analyzing the damage degree of the surface and subsurface of the material after arc impact. The results showed that the strengthening mechanism of TiC particle-reinforced aluminum-matrix composites included fine grain strengthening, dispersion strengthening, dislocation strengthening, and so on. Covering TiC particle-reinforced aluminum-matrix composite coating on the surface of aluminum alloy armature is helpful in improving its ablation resistance. The research results can provide a theoretical basis and technical support for the modification design and performance control of electromagnetic rail armature. [ABSTRACT FROM AUTHOR]

Carbon nanotubes filled with organic molecules can serve as chemical nanoreactors. Recent experimental results show that, by introducing cyclic hydrocarbon molecules inside carbon nanotubes, they can be transformed into nanoribbons or inner tubes, depending on the experimental conditions. In this paper, we present our results obtained as a continuation of our previous molecular dynamics simulation work. In our previous work, the initial geometry consisted of independent carbon atoms. Now, as an initial condition, we have placed different molecules inside a carbon nanotube (18,0): C5H5 (fragment of ferrocene), C5, C5+H2; C6H6 (benzene), C6, C6+H2; C20H12 (perylene); and C24H12 (coronene). The simulations were performed using the REBO-II potential of the LAMMPS software package, supplemented with a Lennard-Jones potential between the nanotube wall atoms and the inner atoms. The simulation proved difficult due to the slow dynamics of the H abstraction. However, with a slight modification of the parameterization, it was possible to model the formation of carbon nanoribbons inside the carbon nanotube. [ABSTRACT FROM AUTHOR]

Carbon fiber powder (CFP) was first applied to conductive asphalt concrete as a conductive phase material, but its action mechanism has not been clarified. In this paper, atomic force microscopy (AFM) and molecular dynamics (MDs) simulation are used to study the carbon fiber powder mechanism of action, guide the preparation of conductive asphalt concrete, and study the electrothermal properties of conductive asphalt concrete. The results show that carbon fiber powder weakens the adhesion property of asphalt mastic, and this weakening further strengthens in the water–temperature coupling, so water stability and conductivity are used as evaluation indicators to determine that the optimal content of carbon fiber powder is 2.0% and that the optimal content of carbon fibers (CFs) is 0.4%. Carbon fiber–carbon fiber powder conductive asphalt concrete with a resistivity of 0.98 Ω · m was finally prepared. In the temperature rise test of the Marshall specimen and rutting slab, its warming effect is obvious, and the heat transformation rate is more than 75%, so it has a very good ability to melt snow and ice. [ABSTRACT FROM AUTHOR]

Nitrogen-doped graphene has been increasingly utilized in a variety of energy-related applications, serving as a catalyst or support material for fuel cells, and as an anode material for lithium-ion batteries, among others. The thermal reduction of graphene oxide (GO) in nitrogenous sources to incorporate nitrogen, producing nitrogen-doped reduced graphene oxide (NRGO), is the most favored method. Controlling atomic configurations of nitrogen-doped sites is the key factor for tailoring the physico-chemical properties of NRGO, but major challenges remain in identifying detailed atomic arrangements at nitrogen binding sites on highly defective and chemically functionalized GO surfaces. In this paper, we present atomistic-scale modeling of the nitrogen doping process of GO with different types of vacancy defects. Molecular dynamics simulations using a reactive force field indicate that the edge carbon atoms on defect sites are the dominant initiation location for nitrogen doping. Further, first-principles calculations using density functional theory present energetically favorable chemical transition pathways for nitrogen doping. The significance of this work lies in providing important chemical insights for the effective control of the desired properties of NRGO by suggesting a detailed mechanism of the nitrogen doping process of GO. [ABSTRACT FROM AUTHOR]

In mammals, glycated serum albumin (gSA) contributes to the pathogenesis of many metabolic diseases by activating the receptors (RAGE) for advanced glycation end products (AGEs). Many aspects of the gSA–RAGE interaction remain unknown. The purpose of the present paper was to study the interaction of glycated human albumin (gHSA) with RAGE using molecular modeling methods. Ten models of gHSA modified with different lysine residues to carboxymethyl-lysines were prepared. Complexes of gHSA–RAGE were obtained by the macromolecular docking method with subsequent molecular dynamics simulation (MD). According to the MD, the RAGE complexes with gHSA glycated at Lys233, Lys64, Lys525, Lys262 and Lys378 are the strongest. Three-dimensional models of the RAGE dimers with gHSA were proposed. Additional computational experiments showed that the binding of fatty acids (FAs) to HSA does not affect the ability of Lys525 (the most reactive lysine) to be glycated. In contrast, modification of Lys525 reduces the affinity of albumin for FA. The interspecies differences in the molecular structure of albumin that may affect the mechanism of the gSA–RAGE interaction were discussed. The obtained results will help us to learn more about the molecular basis for the involvement of serum albumin in the AGE/RAGE axis and improve the methodology for studying cellular signaling pathways involving RAGE. [ABSTRACT FROM AUTHOR]

In this paper, non-equilibrium molecular dynamics simulations are used to study the interfacial heat exchange capacity of one-dimensional carbon nanotube nested structures. When the radius of the CNT substrate is increased from 1.356 to 2.712 nm, the ITC has a great enhancement from 1.340 to 2.949 nw/k. After this, we investigate the effects of overlap length, CNT length, and van der Waals interaction strength on the thermal resistance of the interface between carbon nanotubes. Firstly, we found that the nesting depth can significantly increase the ITC, and the increase in ITC is more obvious at an overlap length of 40 Å than at 30 Å. After this, the effect of length on the interfacial thermal conductivity is investigated, and the interfacial thermal conductivity is enhanced by 33.8% when the length is increased to 30 nm. Finally, the effect of van der Waals interaction strength was investigated, and the ITC increased from 1.60 nW/K to 2.71 nW/K when the scale factor was increased from 1 to 2. [ABSTRACT FROM AUTHOR]

In the case of certain chemical compounds, especially organic ones, electrons can be delocalized between different atoms within the molecule. These resulting bonds, known as resonance bonds, pose a challenge not only in theoretical descriptions of the studied system but also present difficulties in simulating such systems using molecular dynamics methods. In computer simulations of such systems, it is often common practice to use fractional bonds as an averaged value across equivalent structures, known as a resonance hybrid. This paper presents the results of the analysis of five forms of C60 fullerene polymorphs: one with all bonds being resonance, three with all bonds being integer (singles and doubles in different configurations), one with the majority of bonds being integer (singles and doubles), and ten bonds (within two opposite pentagons) valued at one and a half. The analysis involved the Shannon entropy value for bond length distributions and the eigenfrequency of intrinsic vibrations (first vibrational mode), reflecting the stiffness of the entire structure. The maps of the electrostatic potential distribution around the investigated structures are presented and the dipole moment was estimated. Introducing asymmetry in bond redistribution by incorporating mixed bonds (integer and partial), in contrast to variants with equivalent bonds, resulted in a significant change in the examined observables. [ABSTRACT FROM AUTHOR]

This paper proposed a hybrid intelligent process model, based on a hybrid model combining the two-temperature model (TTM) and molecular dynamics simulation (MDS) (TTM-MDS). Combined atomistic-continuum modeling of short-pulse laser melting and disintegration of metal films [Physical Review B, 68, (064114):1–22.], and Gaussian process regression (GPR), for micro-electrical discharge machining (micro-EDM) were also used. A model of single-spark micro-EDM process has been constructed based on TTM-MDS model to predict the removed depth (RD) and material removal rate (MRR). Then, a GPR model was proposed to establish the relationship between input process parameters (energy area density and pulse-on duration) and the process responses (RD and MRR) for micro-EDM machining. The GPR model was trained, tested, and tuned using the data generated from the numerical simulations. Through the GPR model, it was found that micro-EDM process responses can be accurately predicted for the chosen process conditions. Therefore, the hybrid intelligent model proposed in this paper can be used for a micro-EDM process to predict the performance. [ABSTRACT FROM AUTHOR]