scholarly journals Behavior of Bilayer Leaflets in Asymmetric Model Membranes: Atomistic Simulation Studies

2016 ◽  
Vol 120 (33) ◽  
pp. 8438-8448 ◽  
Author(s):  
Jianhui Tian ◽  
Jonathan Nickels ◽  
John Katsaras ◽  
Xiaolin Cheng
Keyword(s):  
Atomistic Simulation ◽  
Model Membranes ◽  
Simulation Studies ◽  
Asymmetric Model

Synergistic effect of supercritical CO2 and organic solvent on exfoliation of graphene: experiment and atomistic simulation studies

2019 ◽  
Vol 21 (39) ◽  
pp. 22149-22157 ◽  
Author(s):  
Lixi Liu ◽  
Yan Chen ◽  
Fei Dang ◽  
Yilun Liu ◽  
Xiaogeng Tian ◽  
...  
Keyword(s):  
Synergistic Effect ◽  
Organic Solvent ◽  
Supercritical Co2 ◽  
Atomistic Simulation ◽  
Atomistic Simulations ◽  
Simulation Studies

The synergistic effect of scCO2 and organic solvent on exfoliation of graphene was studied by experiments and atomistic simulations.

Atomistic simulation studies of Ni-based superalloys

2021 ◽  
Vol 855 ◽  
pp. 157355
Author(s):  
Ronghai Wu ◽  
Yunsong Zhao ◽  
Qian Yin ◽  
Jiapo Wang ◽  
Xing Ai ◽  
...  
Keyword(s):  
Atomistic Simulation ◽  
Simulation Studies

Atomistic Simulation Studies of Lithium and Proton Insertion in Spinel Lithium Manganates

1997 ◽  
Vol 101 (41) ◽  
pp. 8156-8163 ◽  
Author(s):  
Brett Ammundsen ◽  
Jacques Rozière ◽  
M. Saiful Islam
Keyword(s):  
Atomistic Simulation ◽  
Simulation Studies

THE STUDY ON THE GAS PERMEABILITIES OF THE ETHYLENE/1-HEXENE COPOLYMER BY MOLECULAR DYNAMICS SIMULATION

2008 ◽  
Vol 22 (31n32) ◽  
pp. 5859-5864 ◽  
Author(s):  
SIZHU WU ◽  
JUN YI ◽  
LISHU ZHANG ◽  
LIQUN ZHANG ◽  
JAMES E. MARK
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Atomistic Simulation ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Molecular Potentials ◽  
Gas Molecules ◽  
Poly Ethylene ◽  
Diffusion Coefficient Of Oxygen

In this research, molecular dynamics(MD) simulations were used to study the transport properties of small gas molecules in poly(ethylene-co-1-hexene) copolymer. The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) forcefield was applied. The diffusion coefficients were obtained from MD (NVT ensemble). The results indicated that the diffusion coefficient of oxygen increased with increasing 1-hexene content in copolymer membrane.

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