scholarly journals Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations

2009 ◽  
Vol 113 (24) ◽  
pp. 8222-8226 ◽  
Author(s):  
Zhiping Wang ◽  
Liang Zhang ◽  
Xiaohua Chen ◽  
Robert I. Cukier ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Excess Electron ◽  
Ab Initio Molecular Dynamics ◽  
Electron Solvation ◽  
Dynamics Simulations

When do defectless alkanethiol SAMs in ionic liquids become penetrable? A molecular dynamics study

2015 ◽  
Vol 17 (47) ◽  
pp. 31947-31955 ◽  
Author(s):  
Sergey A. Kislenko ◽  
Victoria A. Nikitina ◽  
Renat R. Nazmutdinov
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Dynamics Simulations

Molecular dynamics simulations were performed to address the permeability of defectless alkanethiol self-assembled monolayers (SAMs) on charged and uncharged Au(111) surfaces in 1-butyl-3-methylimidazolium ([bmim][BF4]) room-temperature ionic liquid (IL).

scholarly journals Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

2019 ◽  
Vol 10 (16) ◽  
pp. 4577-4586 ◽  
Author(s):  
Boris V. Merinov ◽  
Sergey V. Zybin ◽  
Saber Naserifar ◽  
Sergey Morozov ◽  
Julius Oppenheim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Interface Structure ◽  
Liquid System ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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