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Investigation of Projectile Impact Behaviors of Graphene Aerogel Using Molecular Dynamics Simulations
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作者 Xinyu Zhang Wenjie Xia +2 位作者 Yang Wang Liang Wang Xiaofeng Liu 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第6期3047-3061,共15页
Graphene aerogel(GA),as a novel solid material,has shown great potential in engineering applications due to its unique mechanical properties.In this study,the mechanical performance of GA under high-velocity projectil... Graphene aerogel(GA),as a novel solid material,has shown great potential in engineering applications due to its unique mechanical properties.In this study,the mechanical performance of GA under high-velocity projectile impacts is thoroughly investigated using full-atomic molecular dynamics(MD)simulations.The study results show that the porous structure and density are key factors determining the mechanical response of GA under impact loading.Specifically,the impact-induced penetration of the projectile leads to the collapse of the pore structure,causing stretching and subsequent rupture of covalent bonds in graphene sheets.Moreover,the effects of temperature on the mechanical performance of GA have been proven to be minimal,thereby highlighting the mechanical stability of GA over a wide range of temperatures.Finally,the energy absorption density(EAD)and energy absorption efficiency(EAE)metrics are adopted to assess the energy absorption capacity of GA during projectile penetration.The research findings of this work demonstrate the significant potential of GA for energy absorption applications. 展开更多
关键词 Graphene aerogel molecular dynamics simulation impact response energy absorption
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Molecular dynamics simulation study of nitrogen vacancy color centers prepared by carbon ion implantation into diamond
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作者 Wei Zhao Zongwei Xu +1 位作者 Pengfei Wang Hanyi Chen 《Nanotechnology and Precision Engineering》 EI CAS CSCD 2024年第3期71-78,共8页
Nitrogen vacancy(NV)color centers in diamond have useful applications in quantum sensing andfluorescent marking.They can be gen-erated experimentally by ion implantation,femtosecond lasers,and chemical vapor deposition... Nitrogen vacancy(NV)color centers in diamond have useful applications in quantum sensing andfluorescent marking.They can be gen-erated experimentally by ion implantation,femtosecond lasers,and chemical vapor deposition.However,there is a lack of studies of the yield of NV color centers at the atomic scale.In the molecular dynamics simulations described in this paper,NV color centers are pre-pared by ion implantation in diamond with pre-doped nitrogen and subsequent annealing.The differences between the yields of NV color centers produced by implantation of carbon(C)and nitrogen(N)ions,respectively,are investigated.It is found that C-ion implantation gives a greater yield of NV color centers and superior location accuracy.The effects of different pre-doping concentrations(400–1500 ppm)and implantation energies(1.0–3.0 keV)on the NV color center yield are analyzed,and it is shown that a pre-doping concentra-tion of 1000 ppm with 2 keV C-ion implantation can produce a 13%yield of NV color centers after 1600 K annealing for 7.4 ns.Finally,a brief comparison of the NV color center identification methods is presented,and it is found that the error rate of an analysis utiliz-ing the identify diamond structure coordination analysis method is reduced by about 7%compared with conventional identification+methods. 展开更多
关键词 NV color center Ion implantation molecular dynamics(md)simulation Yield enhancement
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Unravelling biotoxicity of graphdiyne:Molecular dynamics simulation of the interaction between villin headpiece protein and graphdiyne
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作者 Bei-Wei Zhang Bing-Quan Zhang +1 位作者 Zhi-Gang Shao Xianqiu Wu 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第11期441-447,共7页
Recently,there has been a growing prevalence in the utilization of graphdiyne(GDY)in the field of biomedicine,attributed to its distinctive physical structure and chemical properties.Additionally,its biocompatibility ... Recently,there has been a growing prevalence in the utilization of graphdiyne(GDY)in the field of biomedicine,attributed to its distinctive physical structure and chemical properties.Additionally,its biocompatibility has garnered increasing attention.However,there is a lack of research on the biological effects and physical mechanisms of GDYprotein interactions at the molecular scale.In this study,the villin headpiece subdomain(HP35)served as a representative protein model.Molecular dynamics simulations were employed to investigate the interaction process between the HP35 protein and GDY,as well as the structural evolution of the protein.The data presented in our study demonstrate that GDY can rapidly adsorb HP35 protein and induce denaturation to one of the a-helix structures of HP35 protein.This implies a potential cytotoxicity concern of GDY for biological systems.Compared to graphene,GDY induced less disruption to HP35 protein.This can be attributed to the presence of natural triangular vacancies in GDY,which prevents p–p stacking action and the limited interaction of GDY with HP35 protein is not conducive to the expansion of protein structures.These findings unveil the biological effects of GDY at the molecular level and provide valuable insights for the application of GDY in biomedicine. 展开更多
关键词 graphdiyne villin headpiece molecular dynamics simulation biotoxicity
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Molecular dynamics simulation of the flow mechanism of shear-thinning fluids in a microchannel
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作者 杨刚 郑庭 +1 位作者 程启昊 张会臣 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期516-525,共10页
Shear-thinning fluids have been widely used in microfluidic systems,but their internal flow mechanism is still unclear.Therefore,in this paper,molecular dynamics simulations are used to study the laminar flow of shear... Shear-thinning fluids have been widely used in microfluidic systems,but their internal flow mechanism is still unclear.Therefore,in this paper,molecular dynamics simulations are used to study the laminar flow of shear-thinning fluid in a microchannel.We validated the feasibility of our simulation method by evaluating the mean square displacement and Reynolds number of the solution layers.The results show that the change rule of the fluid system's velocity profile and interaction energy can reflect the shear-thinning characteristics of the fluids.The velocity profile resembles a top-hat shape,intensifying as the fluid's power law index decreases.The interaction energy between the wall and the fluid decreases gradually with increasing velocity,and a high concentration of non-Newtonian fluid reaches a plateau sooner.Moreover,the velocity profile of the fluid is related to the molecule number density distribution and their values are inversely proportional.By analyzing the radial distribution function,we found that the hydrogen bonds between solute and water molecules weaken with the increase in velocity.This observation offers an explanation for the shear-thinning phenomenon of the non-Newtonian flow from a micro perspective. 展开更多
关键词 molecular dynamics simulation non-Newtonian fluid MICROCHANNEL SHEAR-THINNING
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Study of the Relationship Between New Ionic Interaction Parameters and Salt Solubility in Electrolyte Solutions Based on Molecular Dynamics Simulation
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作者 SUN Wenting HU Yangdong +5 位作者 ZHENG Jiahuan SUN Qichao Chen Xia DING Jiakun ZHANG Weitao WU Lianying 《Journal of Ocean University of China》 CAS CSCD 2024年第2期467-476,共10页
Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is... Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is investigated.By analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of 0.96.For the same salt,a positive correlation was found between CTR and the molar ratio of salt and water.For type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,respectively.The solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions. 展开更多
关键词 molecular dynamics simulation interaction distance interaction time rate electrolyte aqueous solutions SOLUBILITY
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Temperature-Induced Unfolding Pathway of Staphylococcal Enterotoxin B:Insights from Circular Dichroism and Molecular Dynamics Simulation
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作者 LIU Ji ZHANG Shiyu +1 位作者 ZENG Yu DENG Yi 《食品科学》 EI CAS CSCD 北大核心 2024年第18期55-76,共22页
In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the re... In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the relationship between the experimental and simulation results were explored.Our computational findings on the secondary structure of SEB showed that at room temperature,the CD spectroscopic results were highly consistent with the MD results.Moreover,under heating conditions,the changing trends of helix,sheet and random coil obtained by CD spectral fitting were highly consistent with those obtained by MD.In order to gain a deeper understanding of the thermal stability mechanism of SEB,the MD trajectories were analyzed in terms of root mean square deviation(RMSD),secondary structure assignment(SSA),radius of gyration(R_(g)),free energy surfaces(FES),solvent-accessible surface area(SASA),hydrogen bonds and salt bridges.The results showed that at low heating temperature,domain Ⅰ without loops(omitting the mobile loop region)mainly relied on hydrophobic interaction to maintain its thermal stability,whereas the thermal stability of domain Ⅱ was mainly controlled by salt bridges and hydrogen bonds.Under high heating temperature conditions,the hydrophobic interactions in domain Ⅰ without loops were destroyed and the secondary structure was almost completely lost,while domain Ⅱ could still rely on salt bridges as molecular staples to barely maintain the stability of the secondary structure.These results help us to understand the thermodynamic and kinetic mechanisms that maintain the thermal stability of SEB at the molecular level,and provide a direction for establishing safer and more effective food sterilization processes. 展开更多
关键词 staphylococcal enterotoxin B circular dichroism molecular dynamics simulations temperature-induced unfolding
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Molecular Dynamics Simulation of Shock Response of CL-20 Co-crystals Containing Void Defects
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作者 Changlin Li Wei Yang +5 位作者 Qiang Gan Yajun Wang Lin Liang Wenbo Zhang Shuangfei Zhu Changgen Feng 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2024年第1期364-374,共11页
To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitro... To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force field.It is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the void.The degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro groups.The existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more significantly.Detonation has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by voids.The results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals. 展开更多
关键词 CL-20 co-crystals molecular dynamics simulation Reactive forcefield Impact response Hot spot Void defect
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Ab initio molecular dynamics simulation reveals the influence of entropy effect on Co@BEA zeolite-catalyzed dehydrogenation of ethane
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作者 Yumeng Fo Shaojia Song +8 位作者 Kun Yang Xiangyang Ji Luyuan Yang Liusai Huang Xinyu Chen Xueqiu Wu Jian Liu Zhen Zhao Weiyu Song 《Chinese Journal of Catalysis》 SCIE CAS CSCD 2024年第10期195-205,共11页
The C–H bond activation in alkane dehydrogenation reactions is a key step in determining the reaction rate.To understand the impact of entropy,we performed ab initio static and molecular dynamics free energy simulati... The C–H bond activation in alkane dehydrogenation reactions is a key step in determining the reaction rate.To understand the impact of entropy,we performed ab initio static and molecular dynamics free energy simulations of ethane dehydrogenation over Co@BEA zeolite at different temperatures.AIMD simulations showed that a sharp decrease in free energy barrier as temperature increased.Our analysis of the temperature dependence of activation free energies uncovered an unusual entropic effect accompanying the reaction.The unique spatial structures around the Co active site at different temperatures influenced both the extent of charge transfer in the transition state and the arrangement of 3d orbital energy levels.We provided explanations consistent with the principles of thermodynamics and statistical physics.The insights gained at the atomic level have offered a fresh interpretation of the intricate long-range interplay between local chemical reactions and extensive chemical environments. 展开更多
关键词 Ethane dehydrogenation C-H bond activation Ab initio molecular dynamics simulation ENTROPY Heterogeneous catalysis
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Studies on the Structures and Hydrogen-bonding Interactions in Aqueous Glycine Solutions Using All-atom Molecular Dynamics Simulations and NMR Spectroscopy
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作者 张荣 陈文荣 +1 位作者 曾威 吴文娟 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2014年第1期49-56,共8页
All-atom molecular dynamics (MD) simulations and chemical shifts were used to study interactions and structures in the glycine-water system. Radial distribution functions and the hydrogen-bond network were applied i... All-atom molecular dynamics (MD) simulations and chemical shifts were used to study interactions and structures in the glycine-water system. Radial distribution functions and the hydrogen-bond network were applied in MD simulations. Aggregates in the aqueous glycine solution could be classified into different regions by analysis of the hydrogen-bonding network. Temperature-dependent NMR spectra and the viscosity of glycine in aqueous solutions were measured to compare with the results of MD simulations. The variation tendencies of the hydrogen atom chemical shifts and viscosity with concentration of glycine agree with the statistical results of hydrogen bonds in the MD simulations. 展开更多
关键词 all-atom molecular dynamics (md simulations aqueous glycine solution chemical shifts hydrogen bonds
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Molecular Dynamics Numerical Simulation of Adsorption Characteristics and Exploitation Limits in Shale Oil Microscopic Pore Spaces
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作者 Guochen Xu 《Fluid Dynamics & Materials Processing》 EI 2024年第8期1915-1924,共10页
Microscopic pore structure in continental shale oil reservoirs is characterized by small pore throats and complex micro-structures.The adsorption behavior of hydrocarbons on the pore walls exhibits unique physical and... Microscopic pore structure in continental shale oil reservoirs is characterized by small pore throats and complex micro-structures.The adsorption behavior of hydrocarbons on the pore walls exhibits unique physical and chemical properties.Therefore,studying the adsorption morphology of hydrocarbon components in nanometer-sized pores and clarifying the exploitation limits of shale oil at the microscopic level are of great practical significance for the efficient development of continental shale oil.In this study,molecular dynamics simulations were employed to investigate the adsorption characteristics of various single-component shale oils in inorganic quartz fissures,and the influence of pore size and shale oil hydrocarbon composition on the adsorption properties in the pores was analyzed.The results show that different molecules have different adsorption capacities in shale oil pores,with lighter hydrocarbon components(C6H14)exhibiting stronger adsorption abilities.For the same adsorbed molecule,the adsorption amount linearly increases with the increase in pore diameter,but larger pores contribute more to shale oil adsorption.In shale pores,the thickness of the adsorption layer formed by shale oil molecules ranges from 0.4 to 0.5 nm,which is similar to the width of alkane molecules.Shale oil in the adsorbed state that is difficult to be exploited is mainly concentrated in the first adsorption layer.Among them,the volume fraction of adsorbed shale oil in 6 nm shale pores is 40.8%,while the volume fraction of shale oil that is difficult to be exploited is 16.2%. 展开更多
关键词 Shale oil utilization limit micro adsorption molecular dynamics simulation
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Exploring the molecular mechanism of action of curcumin for the treatment of diabetic retinopathy,using network pharmacology,molecular docking,and molecular dynamics simulation
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作者 Yuan-Yuan Gan Yan-Mei Xu +4 位作者 Quan Shu Qi-Zhi Huang Tian-Long Zhou Ju-Fang Liu Wei Yu 《Integrative Medicine Discovery》 2024年第8期1-10,共10页
Background:Based on network pharmacology and molecular docking,the present study investigated the mechanism of curcumin(CUR)in diabetic retinopathy treatment.Methods:Based on the DisGeNET,Swiss TargetPrediction,GeneCa... Background:Based on network pharmacology and molecular docking,the present study investigated the mechanism of curcumin(CUR)in diabetic retinopathy treatment.Methods:Based on the DisGeNET,Swiss TargetPrediction,GeneCards,Online Mendelian Inheritance in Man,Gene Expression Omnibus,and Comparative Toxicogenomics Database,the intersection core targets of CUR and diabetic retinopathy were identified.The intersection target was imported into the STRING database to obtain the protein-protein interaction map.According to the Database for Annotation,Visualization and Integrated Discovery database,the intersected targets were enriched in Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes pathways.Then Cytoscape 3.9.1 is used to make the drug-target-disease-pathway network.The mechanism of CUR and diabetic retinopathy was further verified by molecular docking and molecular dynamics simulation.Results:There were 203 intersecting targets of CUR and diabetic retinopathy identified.1320 GO entries were enriched for GO functions,which were primarily involved in the composition of cells such as identical protein binding,protein binding,enzyme binding,etc.It was found that 175 pathways were enriched using Kyoto Encyclopedia of Genes and Genomes pathway enrichment methods,which were mainly included in the lipid and atherosclerosis,AGE-RAGE signaling pathway in diabetic complications,pathways in cancer,etc.In the molecular docking analysis,CUR was found to have a good ability to bind to the core targets of albumin,IL-1B,and IL-6.The binding of albumin to CUR was further verified by molecular dynamics simulation.Conclusion:As a result of this study,CUR may exert a role in the treatment of diabetic retinopathy through multi-target and multi-pathway regulation,which indicates a possible direction of future research. 展开更多
关键词 CURCUMIN diabetic retinopathy network pharmacology molecular docking molecular dynamics simulation
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Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2
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作者 黄晓玉 程新路 +2 位作者 樊超磊 陈琼 苑晓丽 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2009年第3期310-314,340,共6页
The shell-model molecular dynamics method was applied to simulate the melting temper- atures of SrF2 and BaF2 at elevated temperatures and high pressures. The same method was used to calculate the equations of state f... The shell-model molecular dynamics method was applied to simulate the melting temper- atures of SrF2 and BaF2 at elevated temperatures and high pressures. The same method was used to calculate the equations of state for SrF2 and BaF2 over the pressure range of 0.1 MPa-3 GPa and 0.1 MPa-7 GPa. Compared with previous results for equations of state, the maximum errors are 0.3% and 2.2%, respectively. Considering the pre-melting in the fluorite-type crystals, we made the necessary corrections for the simulated melting temper- atures of SrF2 and BaF2. Consequently, the melting temperatures of SrF2 and BaF2 were obtained for high pressures. The melting temperatures of SrF2 and BaF2 that were obtained by the simulation are in good agreement with available experimental data. 展开更多
关键词 molecular dynamics simulation Melting temperature Equation of state HIGHPRESSURE
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Molecular Dynamics Simulations of the Interactions Between Konjac Glucomannan and Soy Protein Isolate 被引量:7
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作者 WANG Meng YAO Min-na +2 位作者 JIAN Wen-lie SUN Yu-jing PANG Jie 《Agricultural Sciences in China》 CAS CSCD 2010年第10期1538-1542,共5页
The interactions between konjac glucomannan(KGM) and soy protein isolate (SPI) were studied with the method of molecular dynamics simulation. Part representative structures segments of KGM and SPI were used as mod... The interactions between konjac glucomannan(KGM) and soy protein isolate (SPI) were studied with the method of molecular dynamics simulation. Part representative structures segments of KGM and SPI were used as mode, and the force-field was FF03. The stability and sites of KGM/SPI interactions in water were researched at 363 K with the following results: the potential energy (EPOT) of the mixed gel dropped, while that of single KGM gel increased. The surface area (SA) of KGM in the mixed system was decreased to 401.41 from 1 267.54 Az, and that of SPI to 484.94 from 1 943.28 A2. The sum potential energy of KGM and soy protein in the mixed system was decreased to -13 402.41 from -5 768.56 kcal mol^-1. The variations of two parameters showed that the stability of compound gel KGM/SPI was improved, which was consistent with the previous studies. The sites of interactions in the mixed gel were the -OH groups on C(2) in KGM mannose and glucose, and the amide linkage group on Histidine, Asparagine and Leucine in SPI. The hydrogen bond was formed directly or indirectly by the bridge of waters. 展开更多
关键词 KGM SPI molecular dynamics simulation INTERACTION
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Molecular Dynamics Simulations of the Interactions between Konjac Glucomannan and Carrageenan 被引量:5
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作者 孙玉敬 叶兴乾 +2 位作者 庞杰 李俊 吕元 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第4期439-444,共6页
The interactions between konjac glucomannan and carrageenan were studied with the method of molecular dynamics simulation. Part representative structure segments of KGM and two unit structures of κ-carrageenan (Fig... The interactions between konjac glucomannan and carrageenan were studied with the method of molecular dynamics simulation. Part representative structure segments of KGM and two unit structures of κ-carrageenan (Fig. 2) were used as mode, and the force-field was AMBER2. The stability and sites of konjac glucomannan/carrageenan interactions in water were researched at 373 K with the following results: the potential energy (EPOT) of the mixed gel was dropped, while those of single-konjac glucomannan gel and single carrageenan were increased. The surface area (SA) of KGM in the mixed system was decreased to 1002.2A^°^2, and that of carrageenan to 800.9 A^°^2. The variations of two parameters showed that the stability of compound gel konjac glucomannan/carrageenan was improved, which is consistent with the previous studies. The sites of interactions in the mixed gel were the -OH groups on C(2), C(4) and C(6), the acetyl group in KGM mannose, and the -OH group on C(6) in carrageenan. The hydrogen bond was formed directly or indirectly by the bridge of waters. 展开更多
关键词 konjae glueomannan earrageenan molecular dynamics simulation INTERACTION
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Molecular dynamics simulations for the growth of CH_4-CO_2 mixed hydrate 被引量:4
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作者 Lizhi Yi Deqing Liang +1 位作者 Xuebing Zhou Dongliang Li 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2014年第6期747-754,共8页
Molecular dynamics simulations are performed to study the growth mechanism of CH4-CO2 mixed hydrate in xco2 = 75%, xco2 = 50%, and zco2 = 25% systems at T = 250 K, 255 K and 260 K, respectively. Our simulation results... Molecular dynamics simulations are performed to study the growth mechanism of CH4-CO2 mixed hydrate in xco2 = 75%, xco2 = 50%, and zco2 = 25% systems at T = 250 K, 255 K and 260 K, respectively. Our simulation results show that the growth rate of CH4-CO2 mixed hydrate increases as the CO2 concentration in the initial solution phase increases and the temperature decreases. Via hydrate formation, the composition of CO2 in hydrate phase is higher than that in initial solution phase and the encaging capacity of CO2 in hydrates increases with the decrease in temperature. By analysis of the cage occupancy ratio of CH4 molecules and CO2 molecules in large cages to small cages, we find that CO2 molecules are preferably encaged into the large cages of the hydrate crystal as compared with CH4 molecules. Interestingly, CH4 molecules and CO2 molecules frequently replace with each other in some particular cage sites adjacent to hydrate/solution interface during the crystal growth process. These two species of guest molecules eventually act to stabilize the newly formed hydrates, with CO2 molecules occupying large cages and CH4 molecules occupying small cages in hydrate. 展开更多
关键词 molecular dynamics simulations methane-carbon dioxide mixed hydrate GROWTH CLATHRATE
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MOLECULAR DYNAMICS SIMULATIONS OF DFZ 被引量:2
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作者 周国辉 吕宏 +2 位作者 万发荣 褚武扬 周富信 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 1997年第4期377-382,共6页
Dislocation emission from the crack tip in copper under mode II loading is simulated with molecular dynamics method. After 26 partial dislocations are emitted and then relaxed to reach the equilibrium under the consta... Dislocation emission from the crack tip in copper under mode II loading is simulated with molecular dynamics method. After 26 partial dislocations are emitted and then relaxed to reach the equilibrium under the constant displacement, the double pile-ups (including an inverse pile-up and a pile-up) are formed. i.e., the first dislocation is piled up before the obstruction, and the last dislocation is piled up ahead of the crack tip. These results conform to the TEM observations. 展开更多
关键词 COPPER molecular dynamics simulation DFZ
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Protein conformation and electric attraction adsorption mechanisms on anodized magnesium alloy by molecular dynamics simulations 被引量:3
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作者 Zhao-Qi Zhang Hong-Yan Wang +4 位作者 Li Wang Xiao-Bo Chen Shao-Kang Guan Cun-Guo Lin Rong-Chang Zeng 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2022年第11期3143-3155,共13页
Protein adsorption preferentially occurs and significantly affects the physicochemical reactions once the biodegradable magnesium alloys as bone replacements have been implanted. To date, interactions mechanisms betwe... Protein adsorption preferentially occurs and significantly affects the physicochemical reactions once the biodegradable magnesium alloys as bone replacements have been implanted. To date, interactions mechanisms between Mg implants and proteins remain unclear at a molecular level. Thereby, a combination of molecular dynamic(MD) simulations and experimental exploration is used to investigate the adsorption behavior and conformational change of bovine serum albumin(BSA), a representative protein of blood plasma, upon the surface of microarc oxidation(MAO) coated Mg alloy AZ31. The influences of absorbed proteins on the cytocompatibility of MAO coating are evaluated by virtue of cytotoxicity assay. Results indicate that the negatively charged O atoms(BSA) exhibit strong interaction with Mg^(2+) ions of Mg(OH)_(2), revealing that BSA molecules are ionically adsorbed on the AZ31 surface. Interestingly, MD simulation reveals that MAO coating demonstrates superior ability to capture BSA molecules during the process of adsorption owing to strong electric attraction between the negatively charged O atoms in BSA molecules with Mg atoms of MgO in MAO coating. Moreover, the α-helix part of absorbed BSA molecules on AZ31 substrate and MAO coating markedly decreases with an increase in β-sheet, β-turn and unordered contents, which is attributed to the reduction in the number of hydrogen bonds in BSA molecules. Furthermore, the adsorbed BSA molecules improve the cytocompatibility of MAO coating since the positively charged-NH_(3)^(+) group and β-sheet content of absorbed BSA molecules mediate the cell adhesion by interacting with the negatively charged cell membrane. 展开更多
关键词 Magnesium alloy molecular dynamics simulations PROTEIN CONFORMATION Biomaterial
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Quantitative prediction and ranking of the shock sensitivity ofexplosives via reactive molecular dynamics simulations 被引量:3
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作者 Kun Yang Lang Chen +3 位作者 Dan-yang Liu De-shen Geng Jian-ying Lu Jun-ying Wu 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2022年第5期843-854,共12页
A deep understanding of explosive sensitivities and their factors is important for safe and reliable applications.However,quantitative prediction of the sensitivities is difficult.Here,reactive molecular dynamics simu... A deep understanding of explosive sensitivities and their factors is important for safe and reliable applications.However,quantitative prediction of the sensitivities is difficult.Here,reactive molecular dynamics simulation models for high-speed piston impacts on explosive supercells were established.Simulations were also performed to investigate shock-induced reactions of various high-energy explosives.The fraction of reacted explosive molecules in an initial supercell changed linearly with the propagation distance of the shock-wave front.The corresponding slope could be used as a reaction rate for a specific shock-loading velocity.Reaction rates that varied with the shock-loading pressure exhibited two-stage linearities with different slopes.The two inflection points corresponded to the initial and accelerated reactions,which respectively correlated to the thresholds of shock-induced ignition and detonation.Therefore,the ignition and detonation critical pressures could be determined.The sensitivity could then be a quantitative prediction of the critical pressure.The accuracies of the quantitative shock sensitivity predictions were verified by comparing the impact and shock sensitivities of common explosives and the characteristics of anisotropic shock-induced reactions.Molecular dynamics simulations quantitatively predict and rank shock sensitivities by using only crystal structures of the explosives.Overall,this method will enable the design and safe use of explosives. 展开更多
关键词 EXPLOSIVE Shock sensitivity Quantitative prediction Reactive molecular dynamics simulation
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Molecular dynamics simulations on the dynamics of two-dimensional rounded squares 被引量:1
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作者 Zhang-lin Hou Ying Ju +2 位作者 Yi-wu Zong Fang-fu Ye Kun Zhao 《Chinese Physics B》 SCIE EI CAS CSCD 2018年第8期612-618,共7页
The collective motion of rounded squares with different comer-roundness ζ is studied by molecular dynamlcs (MD) simulation in this work. Three types of translational collective motion pattern are observed, includin... The collective motion of rounded squares with different comer-roundness ζ is studied by molecular dynamlcs (MD) simulation in this work. Three types of translational collective motion pattern are observed, including', gliding, hopping and a mixture of gliding and hopping. Quantitatively, the dynamics of each observed ordered phase is characterized by both mean square displacement and van Hove functions for both translation and rotation. The effect of corner-roundness on the dynamics is further studied by comparing the dynamics of the rhombic crystal phases folmed by different comer-.rounded particles at a same surface fraction. The results show that as ζ increases from 0.286 to 0.667, the translational collective motion of particles changes from a gliding-dominant pattern to a hopping-dominant patte;n, whereas the rotational motion pattern is hopping-like and does not change in its type, but the rotational hopping becomes much more frequent as increases (i.e., as particles become more rounded). A simple geometrical model is proposed to explain the trend of gliding motion observed in MD simulations. 展开更多
关键词 molecular dynamics simulation rounded square hoppin GLIDING collec tive motion
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Mean Residence Time of CO2 Molecules in Flexible ZIF-8 Cages Explored by Molecular Dynamics Simulations 被引量:2
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作者 Zhen Yang Lian Liu +2 位作者 Tian Gui Rong-fei Zhou Xiang-shu Chen 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2013年第5期553-557,I0003,共6页
The adsorption sites and diffusion mechanism of CO2 molecules in the flexible Zn(MeIM)2 (MeIM=2-methylimidazole) (ZIF-8) have been investigated by grand canonical Monte Carlo and molecular dynamics simulations. ... The adsorption sites and diffusion mechanism of CO2 molecules in the flexible Zn(MeIM)2 (MeIM=2-methylimidazole) (ZIF-8) have been investigated by grand canonical Monte Carlo and molecular dynamics simulations. A reasonable time correlation function is for the first time constructed to explore the mean residence time of CO2 molecules in the ZIF-8 cages, suggesting that C02 molecules can remain in the same cage for up to several tens of picoseconds. Furthermore, we find that the mean residence time almost linearly increases with the increasing pressure (or loading) at 273 and 298 K. 展开更多
关键词 DIFFUSION Adsorption Carbon dioxide Zeolitic imidazolate frameworks molecular dynamics simulation
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