Molecular level simulations on multi-component systems —a morphology prediction method

C. SCHMIDT, J. ULRICH

Frontiers of Chemical Science and Engineering 2013, Volume 7, Issue 1,   Pages 49-54 doi: 10.1007/s11705-013-1307-8

Keywords： crystallization     morphology     molecular dynamics     solution    

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    

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    

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

Frontiers of Chemical Science and Engineering 2019, Volume 13, Issue 2,   Pages 324-329 doi: 10.1007/s11705-019-1792-5

Keywords： molecular dynamics     cluster growth     plasma sputtering     nanocatalyst    

Effect of ambient polycyclic aromatic hydrocarbons and nicotine on the structure of Aβ protein

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 2, doi: 10.1007/s11783-023-1615-2

Keywords： Polycyclic aromatic hydrocarbons     Nicotine     toxicology     Aβ₄₂ peptide     Alzheimer’s disease     Moleculardynamics simulations     Environmental pollution    

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

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    

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    

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    

Molecular Simulations of Water Transport Resistance in Polyamide RO Membranes: Interfacial and Interior Article

Yang Song, Mingjie Wei, Fang Xu, Yong Wang

Engineering 2020, Volume 6, Issue 5,   Pages 577-584 doi: 10.1016/j.eng.2020.03.008

Keywords： Transport resistance     Reverse osmosis     Non-equilibrium molecular dynamics     Water molecule affinity     Modeling    

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    

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

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 dynamics investigation of mechanical properties of single-layer phagraphene

Ali Hossein Nezhad SHIRAZI

Frontiers of Structural and Civil Engineering 2019, Volume 13, Issue 2,   Pages 495-503 doi: 10.1007/s11709-018-0492-4

Keywords： phaqraphene     mechanical properties     crack propaqation     molecular dynamics     thermal effects    

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    

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