Quantitative Investigation of Ion Clusters in a Double Salt Ionic Liquid by Both Vibrational Spectroscopy and Molecular Dynamics Simulation

2020 ◽  
Vol 124 (19) ◽  
pp. 3984-3991
Author(s):  
Travis Young ◽  
Fangfang Chen ◽  
Christopher M. Burba
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Vibrational Spectroscopy ◽  
Double Salt ◽  
Dynamics Simulation ◽  
Quantitative Investigation ◽  
Ion Clusters

Liquid/liquid interface layering of 1-butanol and [bmim]PF6 ionic liquid: a nonlinear vibrational spectroscopy and molecular dynamics simulation study

2015 ◽  
Vol 17 (38) ◽  
pp. 24587-24597 ◽  
Author(s):  
Takashi Iwahashi ◽  
Tatsuya Ishiyama ◽  
Yasunari Sakai ◽  
Akihiro Morita ◽  
Doseok Kim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Vibrational Spectroscopy ◽  
Simulation Study ◽  
Md Simulation ◽  
Liquid Interface ◽  
Dynamics Simulation ◽  
Simulation Studies

IV-SFG vibrational spectroscopy and MD simulation studies reveal a local polar/nonpolar layering structure at the interface of 1-butanol-d9 and 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim]PF6).

Molecular Dynamics Simulation of Thermodynamic Properties for CO2/Ionic Liquid Systems

2009 ◽  
Vol 25 (11) ◽  
pp. 2291-2295
Author(s):  
WANG Wei-Bin ◽  
◽  
◽  
YIN Jian-Zhong ◽  
SUN Li-Hua ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Thermodynamic Properties ◽  
Dynamics Simulation ◽  
Liquid Systems

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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