Mechanism of ethanol/water reverse separation through a functional graphene membrane: a molecular simulation

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 3,   Pages 347-357 doi: 10.1007/s11705-022-2246-z

Keywords： reverse separation     graphene membrane     ethanol/water separation     molecular simulation    

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    

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    

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 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 molecular

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    

Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 250-256 doi: 10.1007/s11705-009-0281-7

Keywords： dynamic simulation     molecular dynamic     behavior     molecule     Adsorption Chromatography    

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    

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    

Integration of molecular dynamic simulation and free volume theory for modeling membrane VOC/gas separation

Bo Chen, Yan Dai, Xuehua Ruan, Yuan Xi, Gaohong He

Frontiers of Chemical Science and Engineering 2018, Volume 12, Issue 2,   Pages 296-305 doi: 10.1007/s11705-018-1701-3

Keywords： membrane vapor separation     membrane process modeling     process engineering     free volume theory     volatile organic compound    

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 dynamic simulation on the conformation of mouse muscle type nAChR

Shengai SUN, Rilei YU, Yanhui ZHANG, Yanni LI,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 348-352 doi: 10.1007/s11705-009-0284-4

Keywords： pentameric     hydrophilic     Tyr127     cryoelectron microscopic     conformation    

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    

mechanism of carbon group nanofluids on grinding interface under minimum quantity lubrication based on moleculardynamic simulation

Frontiers of Mechanical Engineering 2023, Volume 18, Issue 1, doi: 10.1007/s11465-022-0733-z

Keywords： grinding     minimum quantity lubrication     carbon group nanofluid     tribological mechanism    

Molecular Simulation of Cement-based Materials and Their Properties Review

Ashraf A. Bahraq, Mohammed A. Al-Osta, Omar S. Baghabra Al-Amoudi, I.B. Obot,Mohammed Maslehuddin, Habib-ur-Rehman Ahmed, Tawfik A. Saleh

Engineering 2022, Volume 15, Issue 8,   Pages 165-178 doi: 10.1016/j.eng.2021.06.023

Keywords： Atomistic simulation     Molecular dynamics     Cement phases     Hydration products     Nanoengineering