A Monte Carlo lattice model for chain diffusion in dense polymer systems and its interlocking with molecular dynamics simulation

2001 ◽  
Vol 11 (1) ◽  
pp. 17-28 ◽  
Author(s):  
K.R. Haire ◽  
T.J. Carver ◽  
A.H. Windle
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Lattice Model ◽  
Dynamics Simulation ◽  
Polymer Systems

scholarly journals Chemo-mechanical coupling in kerogen gas adsorption/desorption

2018 ◽  
Vol 20 (18) ◽  
pp. 12390-12395 ◽  
Author(s):  
Tuan Anh Ho ◽  
Yifeng Wang ◽  
Louise J. Criscenti
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Gas Adsorption ◽  
Dynamics Simulation ◽  
Hybrid Monte Carlo ◽  
Mechanical Coupling ◽  
Adsorption Desorption

Strong chemo-mechanical coupling in kerogen gas adsorption from a hybrid Monte Carlo/molecular dynamics simulation study.

scholarly journals Monte Carlo and molecular dynamics simulation of the glass transition of polymers

1999 ◽  
Vol 11 (10A) ◽  
pp. A47-A55 ◽  
Author(s):  
Kurt Binder ◽  
Jörg Baschnagel ◽  
Christoph Bennemann ◽  
Wolfgang Paul
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

Molecular dynamics simulation on the mechanical properties of natural-rubber-graft-rigid-polymer/rigid-polymer systems

2018 ◽  
Vol 20 (12) ◽  
pp. 8228-8240 ◽  
Author(s):  
Meng Wei ◽  
Pengxiang Xu ◽  
Yizhong Yuan ◽  
Xiaohui Tian ◽  
Jinyu Sun ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Natural Rubber ◽  
Dynamics Simulation ◽  
Polymer Systems ◽  
Rigid Polymer

Explanation of the experimental phenomenon of modified natural-rubber using a MD method.

scholarly journals Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

2015 ◽  
Vol 142 (14) ◽  
pp. 144111 ◽  
Author(s):  
Andrea Zen ◽  
Ye Luo ◽  
Guglielmo Mazzola ◽  
Leonardo Guidoni ◽  
Sandro Sorella
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Quantum Monte Carlo ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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