Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF moleculardynamics simulation

Frontiers of Mechanical Engineering 2021, Volume 16, Issue 3,   Pages 570-579 doi: 10.1007/s11465-021-0642-6

Keywords： silicon     ReaxFF     molecular dynamics     friction     damage    

Molecular dynamics simulation of diffusivity

LIU Juanfang, ZENG Danling, LI Qin, GAO Hong

Frontiers in Energy 2008, Volume 2, Issue 3,   Pages 359-362 doi: 10.1007/s11708-008-0039-9

Keywords： diffusivity     Equilibrium molecular     influence     potential    

Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics

Lin ZHANG, Yan SUN

Frontiers of Chemical Science and Engineering 2013, Volume 7, Issue 4,   Pages 456-463 doi: 10.1007/s11705-013-1357-y

Keywords： adsorption     desorption     irreversibility     protein conformational transition     molecular dynamics simulation    

Molecular dynamics simulation on DNA translocating through MoS

Daohui Zhao, Huang Chen, Yuqing Wang, Bei Li, Chongxiong Duan, Zhixian Li, Libo Li

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 4,   Pages 922-934 doi: 10.1007/s11705-020-2004-z

Keywords： DNA sequencing     MoS₂     molecular dynamics simulation     nanopore     ionic current    

Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from moleculardynamics simulations

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 11, doi: 10.1007/s11783-023-1740-y

Keywords： 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

Frontiers of Structural and Civil Engineering 2020, Volume 14, Issue 2,   Pages 435-445 doi: 10.1007/s11709-019-0603-x

Keywords： rubber asphalt     compatibility     rubber content     molecular dynamics simulation    

Molecular dynamics study of water diffusion in an amphiphilic block copolymer with large difference in

Yang Zhou, Phillip Choi

Frontiers of Chemical Science and Engineering 2017, Volume 11, Issue 3,   Pages 440-447 doi: 10.1007/s11705-017-1626-2

Keywords： molecular dynamics simulation     amphiphilic block copolymer     free volume     water diffusivity     fujita model    

Molecular simulation of the interaction mechanism between CodY protein and DNA in

Linchen Yuan, Hao Wu, Yue Zhao, Xiaoyu Qin, Yanni Li

Frontiers of Chemical Science and Engineering 2019, Volume 13, Issue 1,   Pages 133-139 doi: 10.1007/s11705-018-1737-4

Keywords： CodY     DNA     molecular docking     molecular dynamics    

Advances in molecular dynamics simulation of ultra-precision machining of hard and brittle materials

Xiaoguang GUO,Qiang LI,Tao LIU,Renke KANG,Zhuji JIN,Dongming GUO

Frontiers of Mechanical Engineering 2017, Volume 12, Issue 1,   Pages 89-98 doi: 10.1007/s11465-017-0412-7

Keywords： MD simulation     ultra-precision machining     hard and brittle materials     machining mechanism     review    

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

Frontiers of Structural and Civil Engineering 2020, Volume 14, Issue 1,   Pages 109-122 doi: 10.1007/s11709-019-0579-6

Keywords： crumb rubber modified asphalt     surface free energy     self-healing     interface properties     molecular dynamicssimulation    

Study on the gas permeabilities in styrene-butadiene rubber by molecular dynamics simulation

Hailu LIU, Xuejia DING, Jun YI, Liqun ZHANG, Sizhu WU,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 257-262 doi: 10.1007/s11705-009-0270-x

Keywords： diffusion     atomistic simulation     permeability     chemical structure     relationship    

styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive moleculardynamics simulations

Frontiers of Structural and Civil Engineering 2021, Volume 15, Issue 5,   Pages 1261-1276 doi: 10.1007/s11709-021-0761-5

Keywords： SBS asphalt     oxidative aging     asphalt hardening     ReaxFF     molecular dynamics    

Mechanical responses of pristine and defective hexagonal boron-nitride nanosheets: A molecular dynamics

Mohammad SALAVATI, Arvin MOJAHEDIN, Ali Hossein Nezhad SHIRAZI

Frontiers of Structural and Civil Engineering 2020, Volume 14, Issue 3,   Pages 623-631 doi: 10.1007/s11709-020-0616-5

Keywords： hexagonal boron-nitride     mechanical properties     crack     notch     point defects     molecular dynamics    

Temperature difference-powered carbon nanotube bearings

Quanwen HOU, Bingyang CAO, Zengyuan GUO

Frontiers in Energy 2011, Volume 5, Issue 1,   Pages 49-52 doi: 10.1007/s11708-010-0111-0

Keywords： temperature difference-induced motion     carbon nanotubes     nanobearing     molecular dynamics simulation    

Introduction to the special section on the Symposium on Computational Fluid Dynamics and Molecular Simulation

Tianwei TAN, Peiyong QIN,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 241-241 doi: 10.1007/s11705-009-0285-3