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Molecular Dynamic Simulation on the Absorbing Process of Isolating and Coating of α-olefin Drag Reducing Polymer 认领 引用 被引量：1
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作者 李冰 盛翔 +6 位作者 邢文国 董桂霖 刘永军 张长桥 陈祥俊 周宁宁 秦占波 《Chinese Journal of Chemical Physics》 SCIE EI CAS 2010年第6期630-636,745,共7页
The absorbing process in isolating and coating process of α-olefin drag reducing polymer was studied by molecular dynamic simulation method, on basis of coating theory of α-olefin drag reducing polymer particles wit... The absorbing process in isolating and coating process of α-olefin drag reducing polymer was studied by molecular dynamic simulation method, on basis of coating theory of α-olefin drag reducing polymer particles with polyurethane as coating material. The distributions of sodium laurate, sodium dodeeyl sulfate, and sodium dodeeyl benzene sulfonate on the surface of α-olefin drag reducing polymer particles were almost the same, but the bending degrees of them were obviously different. The bending degree of SLA molecules was greater than those of the other two surfactant molecules. Simulation results of absorbing and accumulating structure showed that, though hydrophobie properties of surfactant molecules were almost the same, water density around long chain sulfonate sodium was bigger than that around alkyl sulfate sodium. This property goes against useful absorbing and accumulating on the surface of α-olefin drag reducing polymer particles; simulation results of interactions of different surfactant and multiple hydroxyl compounds on surface of particles showed that, interactions of different surfaetant and one kind of multiple hydroxyl compound were similar to those of one kind of surfaetant and different multiple hydroxyl compounds. These two contrast types of interactions also exhibited the differences of absorbing distribution and closing degrees to surface of particles. The sequence of closing degrees was derived from simulation; control step of addition polymerization interaction in coating process was absorbing mass transfer process, so the more closed to surface of particle the multiple hydroxyl compounds were, the easier interactions With isoeyanate were. Simulation results represented the compatibility relationship between surfactant and multiple hydroxyl compounds. The isolating and coating processes of α-olefin drag reducing polymer were further understood on molecule and atom level through above simulation research, and based on the simulation, a referenced theoretical basis was provided for practical optimal selection and experimental preparation of α-olefin drag reducing polymer particles suspension isolation agent. 展开更多
关键词 Molecular dynamic simulation Coating process Multiple hydroxyl compound Addition polymerization Optimal selection Isolation agent
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Study of structural and magnetic properties of Fe(80)P-9B(11) amorphous alloy by ab initio molecular dynamic simulation 认领 引用 被引量：1
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作者 朱力 王寅岗 +1 位作者 曹成成 孟洋 《Chinese Physics B》 SCIE EI CAS CSCD 2017年第6期315-318,共4页
The structural and magnetic properties of Fe80P9B11 amorphous alloy are investigated through ab initio molecular dynamic simulation. The structure evolution of Fe（80）P9B（11） amorphous alloy can be described in the... The structural and magnetic properties of Fe80P9B11 amorphous alloy are investigated through ab initio molecular dynamic simulation. The structure evolution of Fe（80）P9B（11） amorphous alloy can be described in the framework of topological fluctuation theory, and the fluctuation of atomic hydrostatic stress gradually decreases upon cooling. The left sub peak of the second peak of Fe–B partial pair distribution functions（PDFs） becomes pronounced below the glass transition temperature, which may be the major reason why B promotes the glass formation ability significantly. The magnetization mainly originates from Fe 3d states, while small contribution results from metalloid elements P and B. This work may be helpful for developing Fe-based metallic glasses with both high saturation flux density and glass formation ability. 展开更多
关键词 amorphous alloy ab initio molecular dynamic simulation local atomic structure magnetic properties
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Molecular dynamic simulation of lubricant spreading: effect from the substrate and endbead 认领 引用
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作者 李欣 胡元中 +1 位作者 王慧 杨冬 《Chinese Physics B》 CAS 2006年第4期818-821,共4页
Molecular dynamic simulations based on a coarse-gralned, bead-spring model are adopted to investigate the spreading of both nonfunctional and functional perfluoropolyether （PFPE） on solid substrates. For nonfunction... Molecular dynamic simulations based on a coarse-gralned, bead-spring model are adopted to investigate the spreading of both nonfunctional and functional perfluoropolyether （PFPE） on solid substrates. For nonfunctional PFPE, the spreading generally exhibits a smooth profile with a precursor film. The spreading profiles on different substrates are compared, which indicate that the bead-substrate interaction has a significant effect on the spreading behaviour, especially on the formation of the precursor film. For functional PFPE, the spreading generally exhibits a complicated terraced profile. The spreading profiles with different endbeads are compared, which indicate that the endbead-substrate interaction and the endbead-endbead interaction, especially the latter, have a significant effect on the spreading behaviour. 展开更多
关键词 perfluoropolyether molecular dynamic simulation thin film lubrication spreading
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Molecular Dynamic Simulation of Melting Points of Trans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin (TNAD) with Some Propellants 认领 引用
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作者 李小红 居学海 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2014年第4期412-418,J0001,共7页
Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems （tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD）, dinitropiperazine （DNP）,... Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems （tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD）, dinitropiperazine （DNP）, cyclotetramethylenetetranitroamine （HMX）, cyclotrimethylenetrinitramine （RDX）, and N-nitrodihydroxyethylaminedinitrate （DINA））. Tm was determined from the inflexion point on the curve of mean specific volume vs. temperature. The result shows that the Tm values of TNAD/HMX, TNAD/RDX, and TNAD/DINA systems are 500, 536, and 488 K, respectively. The TNAD/DNP system has no obvious Tm value, which shows the system is insoluble. Using Tm, the solubility of the four systems was analyzed. The radial distribution functions of the four systems were analyzed and the main intermolecular forces between TNAD and other energetic components are short-range interactions. The better the solubility is, the stronger the intermoleenlar interaction is. In addition, the force field energy at different temperature was also analyzed to predict Tm of the four systems. 展开更多
关键词 Melting point Molecular dynamic simulation Radial distribution function Force field energy Trans-1 4 5 8-tetranitro-1 4 5 8-tetraazadaealin （TNAD）
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Molecular Dynamic Simulation of Lattice Distortion Region Produced by Rounded Grain Boundary in Nanocrystalline Materials 认领 引用
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作者 XiaoweiWANG J.Rifkin 《Journal of Materials Science & Technology》 SCIE EI CAS 2002年第3期254-256,共3页
The distortion structure in nanocrystalline NiAl is studied using molecular dynamics simulation. The rounded grain boundaries in these nanograins are a direct source for the observed lattice distortion. The change of ... The distortion structure in nanocrystalline NiAl is studied using molecular dynamics simulation. The rounded grain boundaries in these nanograins are a direct source for the observed lattice distortion. The change of grain size affects directly the volume fraction of the distorted lattice in the nanograin. 展开更多
关键词 Molecular dynamic simulation Nanocrystalline Distortion region
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Cholesterol modulating the orientation of His17 in hepatitis C virus p7 (5a) viroporin--A molecular dynamic simulation study 认领 引用
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作者 Yuebin Zhang Xiangda Peng +3 位作者 Hong Ren Huiying Chu Yan Li Guohui Li 《Chinese Chemical Letters》 SCIE CAS CSCD 2018年第5期719-723,共5页
Protein p7 of HCV is a 63 amino acid channel forming membrane protein essential for the progression ofviral infection and the sensitivity of this channel to small-molecule inhibitors renders p7 a potentialtarget for n... Protein p7 of HCV is a 63 amino acid channel forming membrane protein essential for the progression ofviral infection and the sensitivity of this channel to small-molecule inhibitors renders p7 a potentialtarget for novel therapies against HCV infection. Previous biochemical experiments suggested that theHis17 of p7 is a pore-lining residue and solvated-exposed to participate in channel gating. However, arecent NMR structural identification of the p7 hexamer in dodecylphosphocholine （DPC） micellesindicated that the His17 is embedded into the protein matrix. In this work, we performed moleculardynamic simulations to bridge the controversial observations. Our results illustrated that byincorporating the cholesterol into DOPC membranes to mimic an actual membrane-like composition,the orientation of His17 in the hexameric bundles spontaneously access to the central pore region,indicating a versatile property of the p7 viroporin conformation that could be voluntarily influenced byits surrounding environments. 展开更多
关键词 Hepatitis C virus p7 Viroporin Cholesterol Molecular dynamic simulation Conformational transition
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Effect of Chain Configuration on Thermal Conductivity of Polyethylene-A Molecular Dynamic Simulation Study 认领 引用 被引量：9
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作者 Xiang Zhang Yu Wang +4 位作者 Ru Xi Bin Wu Peng Chen Jia Sheng Qian Hao-Jun Liang 《Chinese Journal of Polymer Science》 SCIE EI CAS CSCD 2020年第12期1418-1425,共8页
Stretched polyethylene(PE)fibers are found to have super high thermal conductivity,while the bulk of polyethylene is usually thermal insulating even for those with high crystalline degree.A molecular dynamic simulatio... Stretched polyethylene(PE)fibers are found to have super high thermal conductivity,while the bulk of polyethylene is usually thermal insulating even for those with high crystalline degree.A molecular dynamic simulation is deliberately carried out to examine the relationship between chain configuration and thermal conductivity of polyethylene.In this simulation study,independent and interacting PE chains being stretched are compared with the aim to find out the effect of stretching on thermal conductivity of PE.Various crystallization conditions for PE bulk are considered.It is found that heat transports predominately along the covalent chain rather than across chains in PE crystals.Our simulation study helps to understand experimental findings on thermal conductivity of PE at different states.W e also predict that amorphous PE may be super thermally conductive if chains are strictly stretched along heat flux. 展开更多
关键词 Thermal conductivity Molecular dynamic simulation Polyethylene Chain configuration
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Understanding sequence effect in DNA bending elasticity by molecular dynamic simulations 认领 引用 被引量：2
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作者 Xiao-Wei Qiang Hai-Long Dong +2 位作者 Kai-Xin Xiong Wenbing Zhang Zhi-Jie Tan 《Communications in Theoretical Physics》 SCIE CAS CSCD 2021年第7期127-135,共9页
Structural elasticity of double-strand DNAs is very important for their biological functions such as DNA-ligand binding and DNA-protein recognition.By all-atom molecular dynamics simulations,we investigated the bendin... Structural elasticity of double-strand DNAs is very important for their biological functions such as DNA-ligand binding and DNA-protein recognition.By all-atom molecular dynamics simulations,we investigated the bending elasticity of DNA with three typical sequences including poly(A)-poly(T)(AA-TT),poly(AT)-poly(TA)(AT-TA),and a generic sequence(GENE).Our calculations indicate that,AA-TT has an apparently larger bending persistence length(P~63 nm)than GENE(P~49 nm)and AT-TA(P~48 nm)while the persistence length of AT-TA is only very slightly smaller than that of GENE,which agrees well with those from existing works.Moreover,through extensive electrostatic calculations,we found that the sequence-dependent bending elasticity is attributed to the sequence-dependent electrostatic bending energy for AA-TT,AT-TA and GENE,which is coupled to their backbone structures.Particularly,the apparently stronger bending stiffness of AA-TT is attributed to its narrower minor groove.Interestingly,for the three DNAs,we predicted the non-electrostatic persistence length of~17 nm,thus electrostatic interaction makes the major contribution to DNA bending elasticity.The mechanism of electrostatic energy dominating sequence effect in DNA bending elasticity is furtherly illustrated through the electrostatic calculations for a grooved coarse-grained DNA model where minor groove width and other microscopic structural parameters can be artificially adjusted. 展开更多
关键词 DNA elasticity molecular dynamic simulation persistence length electrostatic interaction
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Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennard Jones fluids by non-equilibrium molecular dynamic simulation 认领 引用 被引量：6
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作者 Ahmed Asad 吴江涛 《Chinese Physics B》 SCIE EI CAS CSCD 2011年第10期362-367,共6页
We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with t... We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ＊ = ρσ3 = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T＊ = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of a 〈 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations fronl the literature. 展开更多
关键词 self-diffusion coefficient non-equilibrium molecular dynamic simulation Lennard Jonesfluid critical dynamics
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Molecular dynamic simulation of the thermodynamic and kinetic properties of nucleotide base pair 认领 引用 被引量：1
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作者 王宇杰 王珍 +1 位作者 王晏莉 张文炳 《Chinese Physics B》 SCIE EI CAS CSCD 2017年第12期1-6,共6页
A nucleotide base pair is the basic unit of RNA structures. Understanding the thermodynamic and kinetic properties of the closing and opening of a base pair is vital for quantitative understanding the biological funct... A nucleotide base pair is the basic unit of RNA structures. Understanding the thermodynamic and kinetic properties of the closing and opening of a base pair is vital for quantitative understanding the biological functions of many RNA molecules. Due to the fast transition rate, it is difficult to directly observe opening and closing of single nucleic acid base pair in experiments. This review will provide a brief summary of the studies about the thermodynamic and kinetic properties of a base pair opening and closing by using molecular dynamic simulation methods. 展开更多
关键词 thermodynamics kinetics molecular dynamic simulation
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Atomic scale imaging of monocrystalline Si (001) surface by molecular dynamic simulation 认领 引用
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作者 窦建华 梁迎春 +2 位作者 白清顺 宫娜 董申 《Journal of Harbin Institute of Technology(New Series)》 EI CAS 2009年第6期879-883,共5页
Non-contact atomic force microscopy（nc-AFM） atomic-scale imaging process of monocrystalline silicon surface using capped single-wall carbon nanotube tip is simulated by molecular dynamic method. The simulation resuh... Non-contact atomic force microscopy（nc-AFM） atomic-scale imaging process of monocrystalline silicon surface using capped single-wall carbon nanotube tip is simulated by molecular dynamic method. The simulation resuhs show that the nc-AFM imaging force mainly comes from the C-Si and C-C chemical covalent bonding forces, especially the former, the nonbonding Van der Waals force change is small during the range of stable imaging height. When the tip-surface distance is smaller than the stable imaging height, several neighboring carbon atoms at the tip apex are attracted, and some of them jump onto the sample surface. Finally the tip apex configuration is destroyed with the tip indenting further. 展开更多
关键词 molecular dynamic simulation carbon nanotube imaging non-contact AFM
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Studies on sensitivity to tension and gating pathway of MscL by molecular dynamic simulation 认领 引用
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作者 Jun-Yu Xie Guang-Hong Ding 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2013年第2期256-266,共11页
Mechanosensitive（MS） ion channels play an important role in various physiological processes.Although the determination of the structure of mechanosensitive channel of large conductance（MscL） makes the simulation s... Mechanosensitive（MS） ion channels play an important role in various physiological processes.Although the determination of the structure of mechanosensitive channel of large conductance（MscL） makes the simulation study possible,it has not so far been possible to directly simulate the gating mechanism of MscL in atomic detail.In this article,MscL has been studied via molecular dynamic（MD） simulations to gain a detailed description of the sensitivity to lateral tension and the gating pathway.MscL undergoes conformational rearrangement in sustaining lateral tension,and the open state is obtained when 2.0 MPa lateral tension is directly applied on the pure protein.During the opening process,Loop region responds to tension first,and the mechanical sensitivity is followed by S1 domain.Transmembrane（TM） bundle is the key position for channel opening,and the motion of TM1 helices finally realizes the significant expansion of the constricted gating pore.C-terminus domain presents expansion later during the TM opening.In our study,return of the whole protein to the initial closed state is achieved only in the early opening stage.During the relaxation from the open state,the TM helices are the most mobile domain,which is different from the opening process. 展开更多
关键词 Molecular dynamic simulation·MscL·Lateral tension·Sensitivity·Gating pathway
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Inhibition Mechanism of Hydroxyproline-like Small Inhibitors to Disorder HIF-VHL Interaction by Molecular Dynamic Simulations and Binding Free Energy Calculations 认领 引用
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作者 Mingsong Shi Xin Zhou +6 位作者 Yao Cai Penghui Li Dengxue Qin Xinrong Yan Meng Du Shuo Li Dingguo Xu 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2021年第6期814-824,I0003,I0079-I0088,共11页
Protein-protein interactions are vital for a wide range of biological processes.The interactions between the hypoxia-inducible factor and von Hippel Lindau(VHL)are attractive drug targets for ischemic heart disease.In... Protein-protein interactions are vital for a wide range of biological processes.The interactions between the hypoxia-inducible factor and von Hippel Lindau(VHL)are attractive drug targets for ischemic heart disease.In order to disrupt this interaction,the strategy to target VHL binding site using a hydroxyproline-like(pro-like)small molecule has been reported.In this study,we focused on the inhibition mechanism between the pro-like inhibitors and the VHL protein,which were investigated via molecular dynamics simulations and binding free energy calculations.It was found that pro-like inhibitors showed a strong binding affinity toward VHL.Binding free energy calculations and free energy decompositions suggested that the modification of various regions of pro-like inhibitors may provide useful information for future drug design. 展开更多
关键词 Von Hippel Lindau Hypoxia-inducible factor Inhibitor Molecular dynamics simulation Binding free energy
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Atomevo:a web server combining protein modelling,docking,molecular dynamic simulation and MMPBSA analysis of Candida antarctica lipase B(CalB)fusion protein 认领 引用
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作者 Jin-Heng Hao Dun-Jin Zheng +11 位作者 Yu-Hao Ye Jie-Ting Yu Xin-Yao Li Mei-Jie Xiong Wen-Hao Jiang Kang-Ping He Pei-Yu Li Yong-Si Lv Wei-Ming Gu Lin-Hao Lai Yi-Da Wu Shi-Lin Cao 《Bioresources and Bioprocessing》 SCIE 2022年第1期1035-1048,共14页
Although current computational biology software is available and has prompted the development of enzyme–substrate simulation,they are difficult to install and inconvenient to use.This makes the process time-consuming... Although current computational biology software is available and has prompted the development of enzyme–substrate simulation,they are difficult to install and inconvenient to use.This makes the process time-consuming and error-prone.By far there is still a lack of a complete tool which can provide a one-stop service for the enzyme–substrate simulation process.Hence,in this study,several computational biology software was extended development and integrated as a website toolbox named Atomevo.The Atomevo is a free web server providing a user-friendly interface for enzyme–substrate simulation:(1)protein homologous modeling;(2)parallel docking module of Autodock Vina 1.2;(3)automatic modeling builder for Gromacs molecular dynamics simulation package;and(4)Molecular Mechanics/Poisson–Boltzmann Surface Area(MMPBSA)analysis module for receptor–ligand binding affinity analysis.We officially launched the web server and provided instructions through a case for the design and simulation of Candida antarcticalipase B(CalB)fusion protein called Maltose Binding Protein—Thioredoxin A—Candida antarcticalipase B(MBP-TrxA-CalB). 展开更多
关键词 Biofuel Molecular dynamics simulation Docking MMPBSA Web Server
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Study of Friction between Liquid Crystals and Crystalline Surfaces by Molecular Dynamic Simulations 认领 引用
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作者 Yong-Wen Zhang Xiao-Song Chen Wei Chen 《Communications in Theoretical Physics》 SCIE CAS CSCD 2016年第10期467-473,共7页
The lubrication characteristics of liquid crystal(LC) molecules sheared between two crystalline surfaces obtained from molecular dynamics(MD) simulations are reported in this article.We consider a coarse-grained rigid... The lubrication characteristics of liquid crystal(LC) molecules sheared between two crystalline surfaces obtained from molecular dynamics(MD) simulations are reported in this article.We consider a coarse-grained rigid bead-necklace model of the LC molecules confined between two atomic surfaces subject to different shearing velocities.A systematic study shows that the slip length of LC lubrication changes significantly as a function of the LC-surface interaction energy,which can be well described though a theoretical curve.The slip length increases as shear rate increases at high LC-surface interaction energy.However,this trend can not be observed for low interaction energy.The orientation of the LC molecules near the surface is found to be guided by the atomics surfaces.The influence of temperature on the lubrication characteristics is also discussed in this article. 展开更多
关键词 liquid crystal friction slip length molecular dynamics simulation
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Mechanism Study of Aliskiren and Its Analogues by Molecular Dynamic Simulation 认领 引用
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作者 YAN Wen-Li LIANG Zhen +1 位作者 YU Xing-Lian ZHANG Rong 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2022年第3期178-185,I0012,共8页
The further interaction mechanism towards renin inhibitors was revealed by comparison of renin with different active inhibitors in aqueous solution.Molecular docking and molecular dynamics(MD)simulations were combined... The further interaction mechanism towards renin inhibitors was revealed by comparison of renin with different active inhibitors in aqueous solution.Molecular docking and molecular dynamics(MD)simulations were combined for the research.The results reflected that electrostatic and hydrophobic effects were the major interactions for renin inhibitors forming complexes with renin,and some residues were the key to the formation of complex,especially Asp38/Asp226.The factor of different activities performed in renin inhibitors was illustrated as well.For the higher active renin inhibitor,it possessed stronger affinity with renin,and its detected conformation was more extended to fit for the key binding site.This promoted the capacity to form special interactions with the key residues.While conformation of the lower active renin inhibitor performed folded in the active site of renin,the interactions to the important pocket S3sp was restricted,resulting in undesirable bioactivity. 展开更多
关键词 renin inhibitors mechanism molecular docking molecular dynamics(MD)simulations
Temperature effect on nanotwinned Ni under nanoindentation using molecular dynamic simulation 认领 引用
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作者 何茜 徐子翼 倪玉山 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第1期603-612,共10页
Temperature effect on atomic deformation of nanotwinned Ni (nt-Ni) under localized nanoindentation is investigated in comparison with nanocrystalline Ni (nc-Ni) through molecular simulation.The nt-Ni exhibits enhanced... Temperature effect on atomic deformation of nanotwinned Ni (nt-Ni) under localized nanoindentation is investigated in comparison with nanocrystalline Ni (nc-Ni) through molecular simulation.The nt-Ni exhibits enhanced critical load and hardness compared to nc-Ni,where perfect,stair-rod and Shockley dislocations are activated at (111),(111) and (111) slip planes in nt-Ni compared to only SSockley dislocation nucleation at (111) and (111) slip planes of nc-Ni.The nt-Ni exhibits a less significant indentation size effect in comparison with nc-Ni due to the dislocation slips hindrance of the twin boundary.The atomic deformation associated with the indentation size effect is investigated during dislocation transmission.Different from the decreasing partial slips parallel to the indenter surface in nc-Ni with increasing temperature,the temperaturedependent atomic deformation of nt-Ni is closely related to the twin boundary:from the partial slips parallel to the twin boundary (~10 K),to increased confined layer slips and decreased twin migration(300 K–600 K),to decreased confined layer slips and increased dislocation interaction of dislocation pinning and dissociation (900 K–1200 K).Dislocation density and atomic structure types through quantitative analysis are implemented to further reveal the above-mentioned dislocation motion and atomic structure alteration.Our study is helpful for understanding the temperature-dependent plasticity of twin boundary in nanotwinned materials. 展开更多
关键词 nanoindentation twin boundary plastic deformation molecular dynamics simulation
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Molecular dynamics simulation on surface hydration of different cationic montmorillonite 认领 引用 被引量：1
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作者 WANG Yue-peng LIU Xin +1 位作者 LIU Xiang-jun TANG Shi-bin 《Journal of Central South University》 SCIE EI CAS CSCD 2026年第2期944-967,共24页
In order to reveal the mechanism of surface hydration differences for different types of montmorillonite crystals,the hydration processes of sodium,potassium,and calcium montmorillonite were simulated by molecular dyn... In order to reveal the mechanism of surface hydration differences for different types of montmorillonite crystals,the hydration processes of sodium,potassium,and calcium montmorillonite were simulated by molecular dynamics.These simulation results show that with the increase of the number of water molecules,the interlayer spacing of montmorillonite expands in a step-by-step manner,accompanied by volume expansion,decrease in density,and increase in self-diffusion coefficients of water molecules and cations.In addition,as the water molecular layer accumulates,the peak values of the radial distribution function between Na+/K+/Ca2+ions and Ow/Hw(oxygen or hydrogen atoms in water molecules)gradually decrease.The degree of polymerization of water intensifies before decreasing,while the elastic modulus and acoustic velocity are gradually decreasing.It is worth noting that Na+ion shows the highest tendency to hydrate,followed by Ca2+,and then K+.Among the cations studied,Ca2+ion has the highest hydration coordination number,hydration number and hydration radius.As a result,calcium montmorillonite exhibits the widest intensity range and the largest acoustic velocity.These findings can provide references for engineering practices such as oil and gas exploration,tunnel excavation,slope stabilization,and deep geological disposal. 展开更多
关键词 montmorillonite surface hydration molecular dynamics simulation radial distribution function self diffusion coefficient elasticity modulus
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Dislocation Propagation and Mechanical Properties in Poly(p-phenylene terephthalamide) Fibers: An All-atom Molecular Dynamics Simulation 认领 引用
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作者 Jia Wan Ran Chen +1 位作者 Chuan-Fu Luo Xiao-Niu Yang 《Chinese Journal of Polymer Science》 SCIE EI CAS CSCD 2026年第2期549-559,I0017,共11页
This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation, stress transmission, and mechanical properties in poly(p-phenylene terephthalamide) fibers under uniaxial tension. Th... This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation, stress transmission, and mechanical properties in poly(p-phenylene terephthalamide) fibers under uniaxial tension. The results indicate that the dislocation propagates and the stress transfers not only along the fiber axis but also between adjacent molecular chains through hydrogen bonds, demonstrating their influence on the yield behavior. As the degree of polymerization increases, breakage of covalent bonds and interchain slippage contribute to the yield of fibers together. This work provides theoretical guidance for the design and manufacturing of high-performance fibers. 展开更多
关键词 Molecular dynamic simulation Poly(p-phenylene terephthalamide)fiber Mechanical property Hydrogen bond
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Influence of CaO-SiO2-Al2O3-MgO slag structure on dissolution behavior of Al2O3:a molecular dynamics simulation 认领 引用
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作者 Yi-Hong Li Ming-Ming Lu +4 位作者 Rui Wang Dong Wang Xin Hu Peng Zhang Qiang Zhu 《Journal of Iron and Steel Research International》 SCIE EI CSCD 2026年第1期110-124,共15页
The structural changes in the CaO-SiO2-Al2O3-MgO slag system with varying CaO contents were investigated through molecular dynamics(MD)simulations,and its effect on the dissolution behavior of alumina inclusi... The structural changes in the CaO-SiO2-Al2O3-MgO slag system with varying CaO contents were investigated through molecular dynamics(MD)simulations,and its effect on the dissolution behavior of alumina inclusions was characterized by the Kullback-Leibler(KL)divergence.The slag structure analysis revealed that the[AlO]tetrahedral structure was the primary network structure in the slag.With increasing the CaO content,the non-bridge oxygen(NBO)content in the slag structure increases,and the bridge oxygen(BO)content decreases,thereby reducing the complexity of the slag network structure.Raman spectroscopy detection verifies the results of the MD simulations.The results indicated that the dissolution rate of alumina inclusions accelerates with increasing the CaO content in the slag,owing to the reduced complexity of the slag network structure and the enhanced interatomic interactions.The simulation results for the dissolution of alumina inclusions were consistent with theoretical calculations based on the slag inclusion capacity and the dimensionless dissolution rate of inclusions.Radial distribution function analysis demonstrated that the interaction between atoms in the slag system and alumina inclusions strengthens,increasing the dissolution rate of alumina inclusions.The[AlO6]octahedral structure of the alumina inclusions is disrupted,forming BO structures,which in turn enhances the complexity of the slag network structure,slowing the dissolution rate of alumina inclusions.In contrast,the slag system with a higher CaO content has a relatively simpler network structure,promoting faster alumina inclusion dissolution. 展开更多
关键词 Molecular dynamics simulation Slag structure Dissolution behaviour Alumina inclusion Dissolution rate
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