Solvent effect on the fixation of CO2 catalyzed by quaternary ammonium-based ionic liquids bearing different numbers of hydroxyl groups: A combined molecular dynamics simulation and ONIOM study

2017 ◽  
Vol 441 ◽  
pp. 134-139 ◽  
Author(s):  
Huiqing Yang ◽  
Jiayi Guo ◽  
Yaping Wen ◽  
Tiegang Ren ◽  
Li Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Solvent Effect ◽  
Quaternary Ammonium ◽  
Dynamics Simulation ◽  
Hydroxyl Groups

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 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.

scholarly journals An electric double layer structure and differential capacitance at the electrode interface of tributylmethylammonium bis(trifluoromethanesulfonyl)amide studied using a molecular dynamics simulation

2020 ◽  
Vol 22 (9) ◽  
pp. 5198-5210 ◽  
Author(s):  
Seiji Katakura ◽  
Naoya Nishi ◽  
Kazuya Kobayashi ◽  
Ken-ichi Amano ◽  
Tetsuo Sakka
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Quaternary Ammonium ◽  
Electric Double Layer ◽  
Layer Structure ◽  
Differential Capacitance ◽  
Dynamics Simulation ◽  
Double Layer Structure ◽  
Electrode Interface

A molecular dynamics simulation at the electrode interface of a quaternary ammonium ionic liquid, tributylmethylammonium bis(trifluoromethanesulfonyl)amide ([N1444+][TFSA−]), has been performed.

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