Construction of a coarse-grain quasi-classical trajectory method. II. Comparison against the direct molecular simulation method

2018 ◽  
Vol 148 (5) ◽  
pp. 054310 ◽  
Author(s):  
R. L. Macdonald ◽  
M. S. Grover ◽  
T. E. Schwartzentruber ◽  
M. Panesi
Keyword(s):  
Molecular Simulation ◽  
Simulation Method ◽  
Classical Trajectory ◽  
Coarse Grain ◽  
Trajectory Method

Construction of a coarse-grain quasi-classical trajectory method. I. Theory and application to N2–N2 system

2018 ◽  
Vol 148 (5) ◽  
pp. 054309 ◽  
Author(s):  
R. L. Macdonald ◽  
R. L. Jaffe ◽  
D. W. Schwenke ◽  
M. Panesi
Keyword(s):  
Classical Trajectory ◽  
Coarse Grain ◽  
Trajectory Method

Toward a robust and general molecular simulation method for computing solid-liquid coexistence

2005 ◽  
Vol 122 (1) ◽  
pp. 014115 ◽  
Author(s):  
David M. Eike ◽  
Joan F. Brennecke ◽  
Edward J. Maginn
Keyword(s):  
Molecular Simulation ◽  
Simulation Method ◽  
Solid Liquid

Building of Poly(Imino Ketone) Chains Model via Molecular Simulation

2011 ◽  
Vol 117-119 ◽  
pp. 1306-1309
Author(s):  
Guan Jun Chang ◽  
Yi Xu ◽  
Hong Ju Hu ◽  
Li Dong Wei ◽  
Shang Fei Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Mechanics ◽  
Molecular Simulation ◽  
Single Molecule ◽  
Three Dimensional ◽  
Periodic Boundary Conditions ◽  
Simulation Method ◽  
Chain Model ◽  
Aggregation State ◽  
Material Studio

Based on different aromatic dibromides and diamines, using Material Studio software and molecular simulation method, Poly(imino ketone) (PIK), Poly(imino ketone ketone) (PIKK), Poly(imino imino ketone) (PIIK), Poly(imino imino ketone ketone) (PIIKK), Flourene-PIIK and Naphthyl-PIIK, respectively, were designed as six different structures of polymers. And through the method of molecular mechanics and molecular dynamics the single-molecule polymer chain model and the aggregation-state model with three-dimensional periodic boundary conditions would be built. Theoretically, the established model has been verified availably after optimization based on molecular mechanics and molecular dynamics.

scholarly journals New Molecular Simulation Method To Determine Both Aluminum and Cation Location in Cationic Zeolites

2017 ◽  
Vol 29 (2) ◽  
pp. 513-523 ◽  
Author(s):  
Marie Jeffroy ◽  
Carlos Nieto-Draghi ◽  
Anne Boutin
Keyword(s):  
Molecular Simulation ◽  
Simulation Method
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