scholarly journals Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique

2018 ◽  
Vol 148 (19) ◽  
pp. 193804 ◽  
Author(s):  
B. Shadrack Jabes ◽  
C. Krekeler ◽  
R. Klein ◽  
L. Delle Site
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Spatial Locality ◽  
Adaptive Resolution ◽  
Grand Canonical

scholarly journals Towards open boundary molecular dynamics simulation of ionic liquids

2017 ◽  
Vol 19 (6) ◽  
pp. 4701-4709 ◽  
Author(s):  
Christian Krekeler ◽  
Luigi Delle Site
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Open Boundary ◽  
Adaptive Resolution ◽  
Grand Canonical

We extend the use of the adaptive resolution (AdResS) method in its grand canonical-like version (GC-AdResS) to the molecular dynamics simulation of 1,3-dimethylimidazolium chloride.

Prediction of Ionic Liquids Properties through Molecular Dynamics Simulations

2014 ◽  
Vol 4 (2) ◽  
pp. 151-172 ◽  
Author(s):  
Marta L.S. Batista ◽  
Joao A.P. Coutinho ◽  
Jose R.B. Gomes
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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