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Lin ZHANG, Yan SUN
《化学科学与工程前沿(英文)》 2013年 第7卷 第4期 页码 456-463 doi: 10.1007/s11705-013-1357-y
关键词: adsorption desorption irreversibility protein conformational transition molecular dynamics simulation
《机械工程前沿(英文)》 2021年 第16卷 第3期 页码 570-579 doi: 10.1007/s11465-021-0642-6
《结构与土木工程前沿(英文)》 2021年 第15卷 第5期 页码 1261-1276 doi: 10.1007/s11709-021-0761-5
关键词: SBS asphalt oxidative aging asphalt hardening ReaxFF molecular dynamics
Mohammad SALAVATI, Arvin MOJAHEDIN, Ali Hossein Nezhad SHIRAZI
《结构与土木工程前沿(英文)》 2020年 第14卷 第3期 页码 623-631 doi: 10.1007/s11709-020-0616-5
关键词: hexagonal boron-nitride mechanical properties crack notch point defects molecular dynamics
《环境科学与工程前沿(英文)》 2023年 第17卷 第11期 doi: 10.1007/s11783-023-1740-y
● MD simulations unveil the transport mechanism for TFP-water mixture through CNTs.
关键词: Fluorinated alcohol Carbon nanotube Molecular simulation Fluorine modified
Evaluation of the compatibility between rubber and asphalt based on molecular dynamics simulation
Fucheng GUO, Jiupeng ZHANG, Jianzhong PEI, Weisi MA, Zhuang HU, Yongsheng GUAN
《结构与土木工程前沿(英文)》 2020年 第14卷 第2期 页码 435-445 doi: 10.1007/s11709-019-0603-x
关键词: rubber asphalt compatibility rubber content molecular dynamics simulation
Tianwei TAN, Peiyong QIN,
《化学科学与工程前沿(英文)》 2010年 第4卷 第3期 页码 241-241 doi: 10.1007/s11705-009-0285-3
Yang Zhou, Phillip Choi
《化学科学与工程前沿(英文)》 2017年 第11卷 第3期 页码 440-447 doi: 10.1007/s11705-017-1626-2
关键词: molecular dynamics simulation amphiphilic block copolymer free volume water diffusivity fujita model
Molecular dynamics investigation of mechanical properties of single-layer phagraphene
Ali Hossein Nezhad SHIRAZI
《结构与土木工程前沿(英文)》 2019年 第13卷 第2期 页码 495-503 doi: 10.1007/s11709-018-0492-4
关键词: phaqraphene mechanical properties crack propaqation molecular dynamics thermal effects
Molecular dynamics simulation of diffusivity
LIU Juanfang, ZENG Danling, LI Qin, GAO Hong
《能源前沿(英文)》 2008年 第2卷 第3期 页码 359-362 doi: 10.1007/s11708-008-0039-9
Molecular dynamics simulation on DNA translocating through MoS
Daohui Zhao, Huang Chen, Yuqing Wang, Bei Li, Chongxiong Duan, Zhixian Li, Libo Li
《化学科学与工程前沿(英文)》 2021年 第15卷 第4期 页码 922-934 doi: 10.1007/s11705-020-2004-z
关键词: DNA sequencing MoS2 molecular dynamics simulation nanopore ionic current
Dongliang HU, Jianzhong PEI, Rui LI, Jiupeng ZHANG, Yanshun JIA, Zepeng FAN
《结构与土木工程前沿(英文)》 2020年 第14卷 第1期 页码 109-122 doi: 10.1007/s11709-019-0579-6
关键词: crumb rubber modified asphalt surface free energy self-healing interface properties molecular dynamics simulation
Molecular dynamics modeling of a single diamond abrasive grain in grinding
Angelos P. MARKOPOULOS,Ioannis K. SAVVOPOULOS,Nikolaos E. KARKALOS,Dimitrios E. MANOLAKOS
《机械工程前沿(英文)》 2015年 第10卷 第2期 页码 168-175 doi: 10.1007/s11465-015-0337-y
In this paper the nano-metric simulation of grinding of copper with diamond abrasive grains, using the molecular dynamics (MD) method, is considered. An MD model of nano-scale grinding, where a single diamond abrasive grain performs cutting of a copper workpiece, is presented. The Morse potential function is used to simulate the interactions between the atoms involved in the procedure. In the proposed model, the abrasive grain follows a curved path with decreasing depth of cut within the workpiece to simulate the actual material removal process. Three different initial depths of cut, namely 4 ?, 8 ? and 12 ?, are tested, and the influence of the depth of cut on chip formation, cutting forces and workpiece temperatures are thoroughly investigated. The simulation results indicate that with the increase of the initial depth of cut, average cutting forces also increase and therefore the temperatures on the machined surface and within the workpiece increase as well. Furthermore, the effects of the different values of the simulation variables on the chip formation mechanism are studied and discussed. With the appropriate modifications, the proposed model can be used for the simulation of various nano-machining processes and operations, in which continuum mechanics cannot be applied or experimental techniques are subjected to limitations.
关键词: molecular dynamics abrasive process chip formation cutting force temperature
Pascal Brault, William Chamorro-Coral, Sotheara Chuon, Amaël Caillard, Jean-Marc Bauchire, Stève Baranton, Christophe Coutanceau, Erik Neyts
《化学科学与工程前沿(英文)》 2019年 第13卷 第2期 页码 324-329 doi: 10.1007/s11705-019-1792-5
关键词: molecular dynamics cluster growth plasma sputtering nanocatalyst
Molecular level simulations on multi-component systems —a morphology prediction method
C. SCHMIDT, J. ULRICH
《化学科学与工程前沿(英文)》 2013年 第7卷 第1期 页码 49-54 doi: 10.1007/s11705-013-1307-8
标题 作者 时间 类型 操作
Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics
Lin ZHANG, Yan SUN
期刊论文
Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF moleculardynamics simulation
期刊论文
styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive moleculardynamics simulations
期刊论文
Mechanical responses of pristine and defective hexagonal boron-nitride nanosheets: A molecular dynamics
Mohammad SALAVATI, Arvin MOJAHEDIN, Ali Hossein Nezhad SHIRAZI
期刊论文
Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from moleculardynamics simulations
期刊论文
Evaluation of the compatibility between rubber and asphalt based on molecular dynamics simulation
Fucheng GUO, Jiupeng ZHANG, Jianzhong PEI, Weisi MA, Zhuang HU, Yongsheng GUAN
期刊论文
Introduction to the special section on the Symposium on Computational Fluid Dynamics and Molecular Simulation
Tianwei TAN, Peiyong QIN,
期刊论文
Molecular dynamics study of water diffusion in an amphiphilic block copolymer with large difference in
Yang Zhou, Phillip Choi
期刊论文
Molecular dynamics investigation of mechanical properties of single-layer phagraphene
Ali Hossein Nezhad SHIRAZI
期刊论文
Molecular dynamics simulation on DNA translocating through MoS
Daohui Zhao, Huang Chen, Yuqing Wang, Bei Li, Chongxiong Duan, Zhixian Li, Libo Li
期刊论文
parameters to study self-healing and interface properties of crumb rubber modified asphalt based on moleculardynamics simulation
Dongliang HU, Jianzhong PEI, Rui LI, Jiupeng ZHANG, Yanshun JIA, Zepeng FAN
期刊论文
Molecular dynamics modeling of a single diamond abrasive grain in grinding
Angelos P. MARKOPOULOS,Ioannis K. SAVVOPOULOS,Nikolaos E. KARKALOS,Dimitrios E. MANOLAKOS
期刊论文
Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation
Pascal Brault, William Chamorro-Coral, Sotheara Chuon, Amaël Caillard, Jean-Marc Bauchire, Stève Baranton, Christophe Coutanceau, Erik Neyts
期刊论文