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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

Abstract: adsorption, desorption, and conformational transition of the proteins with CL2 and CL4 were examined using moleculardynamics simulations.

Keywords： adsorption     desorption     irreversibility     protein conformational transition     molecular dynamics simulation    

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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

Abstract: The interfacial wear between silicon and amorphous silica in water environment is critical in numerous applications. However, the understanding regarding the micro dynamic process is still unclear due to the limitations of apparatus. Herein, reactive force field simulations are utilized to study the interfacial process between silicon and amorphous silica in water environment, exploring the removal and damage mechanism caused by pressure, velocity, and humidity. Moreover, the reasons for high removal rate under high pressure and high velocity are elucidated from an atomic perspective. Simulation results show that the substrate is highly passivated under high humidity, and the passivation layer could alleviate the contact between the abrasive and the substrate, thus reducing the damage and wear. In addition to more Si-O-Si bridge bonds formed between the abrasive and the substrate, new removal pathways such as multibridge bonds and chain removal appear under high pressure, which cause higher removal rate and severer damage. At a higher velocity, the abrasive can induce extended tribochemical reactions and form more interfacial Si-O-Si bridge bonds, hence increasing removal rate. These results reveal the internal cause of the discrepancy in damage and removal rate under different conditions from an atomic level.

Keywords： silicon     ReaxFF     molecular dynamics     friction     damage    

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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

Abstract: characteristics of base asphalt and SBS-modified asphalt by reaction force field (ReaxFF) and classical moleculardynamics simulations.

Keywords： SBS asphalt     oxidative aging     asphalt hardening     ReaxFF     molecular dynamics    

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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

Abstract: In this work we conducted classical molecular dynamics (MD) simulation to investigate the mechanical

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

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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

Abstract:

● MD simulations unveil the transport mechanism for TFP-water mixture through CNTs.

Keywords： Fluorinated alcohol     Carbon nanotube     Molecular simulation     Fluorine modified    

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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

Abstract: In this study, molecular models of different rubbers and chemical fractions of asphalt were built toperform the molecular dynamics simulation.

Keywords： rubber asphalt     compatibility     rubber content     molecular dynamics simulation    

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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

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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

Abstract: Isothermal-isobaric molecular dynamics simulation was used to study the diffusion mechanism of water

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

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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

Abstract: only in the defect-free form, but also with the critical defect of line cracks, using the classical moleculardynamics simulations.

Keywords： phaqraphene     mechanical properties     crack propaqation     molecular dynamics     thermal effects    

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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

Abstract: Equilibrium molecular dynamics simulation was performed on water to calculate its diffusivity by adopting

Keywords： diffusivity     Equilibrium molecular     influence     potential    

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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

Abstract: Herein, molecular dynamics simulations were performed to design a conceptual device to sequence DNA with

Keywords： DNA sequencing     MoS2     molecular dynamics simulation     nanopore     ionic current    

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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

Abstract: interface properties of crumb rubber modified asphalt (CRMA) using thermodynamic parameters based on the molecularThe molecular models of CRMA were built with representative structures of the virgin asphalt and the

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

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Molecular dynamics modeling of a single diamond abrasive grain in grinding

Angelos P. MARKOPOULOS,Ioannis K. SAVVOPOULOS,Nikolaos E. KARKALOS,Dimitrios E. MANOLAKOS

Frontiers of Mechanical Engineering 2015, Volume 10, Issue 2,   Pages 168-175 doi: 10.1007/s11465-015-0337-y

Abstract: this paper the nano-metric simulation of grinding of copper with diamond abrasive grains, using the moleculardynamics (MD) method, is considered.

Keywords： molecular dynamics     abrasive process     chip formation     cutting force     temperature    

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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

Abstract: Molecular dynamics simulations are carried out for describing growth of Pd and PdO nanoclusters usingThe role of the nanocluster temperature in the molecular dynamics simulated growth is highlighted.

Keywords： molecular dynamics     cluster growth     plasma sputtering     nanocatalyst    

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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

Abstract: The molecular composition of this solution is a required input parameter.diffusion coefficient of the solid (crystal surface) and liquid (solution) system is determined using the moleculardynamics procedure.

Keywords： crystallization     morphology     molecular dynamics     solution    

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Title Author Date Type Operation

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

Lin ZHANG, Yan SUN

Journal Article

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

Journal Article

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

Journal Article

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

Mohammad SALAVATI, Arvin MOJAHEDIN, Ali Hossein Nezhad SHIRAZI

Journal Article

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

Journal Article

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

Journal Article

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

Tianwei TAN, Peiyong QIN,

Journal Article

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

Yang Zhou, Phillip Choi

Journal Article

Molecular dynamics investigation of mechanical properties of single-layer phagraphene

Ali Hossein Nezhad SHIRAZI

Journal Article

Molecular dynamics simulation of diffusivity

LIU Juanfang, ZENG Danling, LI Qin, GAO Hong

Journal Article

Molecular dynamics simulation on DNA translocating through MoS

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

Journal Article

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

Journal Article

Molecular dynamics modeling of a single diamond abrasive grain in grinding

Angelos P. MARKOPOULOS,Ioannis K. SAVVOPOULOS,Nikolaos E. KARKALOS,Dimitrios E. MANOLAKOS

Journal Article

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

Journal Article

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

C. SCHMIDT, J. ULRICH

Journal Article