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.

Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids

2016 ◽  
Vol 120 (2) ◽  
pp. 1013-1024 ◽  
Author(s):  
Georgios Kritikos ◽  
Niki Vergadou ◽  
Ioannis G. Economou
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids

2017 ◽  
pp. 265-284
Author(s):  
Thorsten Köddermann ◽  
Martin R. Schenk ◽  
Marco Hülsmann ◽  
Andreas Krämer ◽  
Karl N. Kirschner ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Dynamics Simulation ◽  
Energy Profiles ◽  
Free Energy Profiles

Molecular dynamics simulation of geminal dicationic ionic liquids [Cn(mim)2][NTf2]2 – structural and dynamical properties

2018 ◽  
Vol 20 (1) ◽  
pp. 435-448 ◽  
Author(s):  
Majid Moosavi ◽  
Fatemeh Khashei ◽  
Elaheh Sedghamiz
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Molecular Basis ◽  
Dynamics Simulation ◽  
Bulk Liquid ◽  
Fundamental Understanding ◽  
Dicationic Ionic Liquids ◽  
Dynamical Properties

The structural and dynamical properties of two dicationic ionic liquids, i.e. [Cn(mim)2][NTf2]2 with n = 3 and 5, have been studied to obtain a fundamental understanding of the molecular basis of the macroscopic and microscopic properties of the bulk liquid phase.

Sign in / Sign up

Export Citation Format

Share Document