scholarly journals Effects of Anion on Liquid Structures of Ionic Liquids at Graphene Electrode Interface Analyzed by Molecular Dynamics Simulations

2020 ◽  
Vol 3 (7) ◽  
pp. 658-667
Author(s):  
Seiji Tsuzuki ◽  
Takenobu Nakamura ◽  
Tetsuya Morishita ◽  
Wataru Shinoda ◽  
Shiro Seki ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Graphene Electrode ◽  
Electrode Interface ◽  
Dynamics Simulations

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

scholarly journals Towards understanding of delignification of grassy and woody biomass in cholinium-based ionic liquids

2021 ◽  
Author(s):  
Mood Mohan ◽  
Hemant Choudhary ◽  
Anthe George ◽  
Blake A. Simmons ◽  
Kenneth Sale ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Molecular Dynamics Simulations ◽  
Woody Biomass ◽  
Dissolution Mechanism ◽  
Dynamics Simulations ◽  
Multiple Hydrogen Bonds

Herein we report the dissolution mechanism of lignin in cholinium-based ionic liquids by molecular dynamics simulations. Multiple hydrogen bonds, longer HB lifetimes, and higher pKa of [Ch][Lys] makes it a better solvent for lignin than acidic ILs.

Comparing the performance of sulfonium and phosphonium ionic liquids as electrolytes for supercapacitors by molecular dynamics simulations

2020 ◽  
Vol 364 ◽  
pp. 137181
Author(s):  
Abner Massari Sampaio ◽  
Guilherme Ferreira Lemos Pereira ◽  
Mathieu Salanne ◽  
Leonardo José Amaral Siqueira
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Phosphonium Ionic Liquids

Local order and long range correlations in imidazolium halide ionic liquids: a combined molecular dynamics and XAS study

2015 ◽  
Vol 17 (25) ◽  
pp. 16443-16453 ◽  
Author(s):  
Valentina Migliorati ◽  
Alessandra Serva ◽  
Giuliana Aquilanti ◽  
Sakura Pascarelli ◽  
Paola D'Angelo
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Exafs Spectroscopy ◽  
Local Order ◽  
Long Range Correlations ◽  
Long Range Interactions ◽  
Dynamics Simulations

EXAFS spectroscopy and molecular dynamics simulations have been combined to unveil the effect of the cation and anion nature on the local order and long range interactions of imidazolium halide ionic liquids.

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