Molecular dynamics simulation of zeolite NaY: a study of structure, dynamics, and thermalization of sorbates

1992 ◽  
Vol 96 (18) ◽  
pp. 7404-7410 ◽  
Author(s):  
Gerhard Schrimpf ◽  
Michael Schlenkrich ◽  
Juergen Brickmann ◽  
Philippe Bopp
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Zeolite Nay ◽  
Structure Dynamics

Molecular insights into the effect of graphene packing on mechanical behaviors of graphene reinforced cis-1,4-polybutadiene polymer nanocomposites

2017 ◽  
Vol 19 (33) ◽  
pp. 22417-22433 ◽  
Author(s):  
Yishuo Guo ◽  
Jun Liu ◽  
Youping Wu ◽  
Liqun Zhang ◽  
Zhao Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Uniaxial Tension ◽  
Polymer Nanocomposites ◽  
Chain Structure ◽  
Dynamics Simulation ◽  
Mechanical Behaviors ◽  
Structure Dynamics

We adopt molecular dynamics simulation to study the graphene packing patterns on chain structure, dynamics, uniaxial tension and visco-elastic behaviors.

Long-term molecular dynamics simulation of copper azurin: structure, dynamics and functionality

1999 ◽  
Vol 78 (3) ◽  
pp. 247-257 ◽  
Author(s):  
Caterina Arcangeli ◽  
Anna Rita Bizzarri ◽  
Salvatore Cannistraro
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Structure Dynamics

scholarly journals Molecular dynamics simulation of imidazolium CnMIM-BF4 ionic liquids using a coarse grained force-field

2020 ◽  
Vol 22 (3) ◽  
pp. 1682-1692 ◽  
Author(s):  
Oscar Y. Fajardo ◽  
Silvia Di Lecce ◽  
Fernando Bresme
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Interfacial Properties ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Structure Dynamics

A Coarse Grained (CG) model to investigate the structure, dynamics and interfacial properties of the [C2–8MIM][BF4] family of ionic liquids is proposed.

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