Molecular features contributing to the lower viscosity of phosphonium ionic liquids compared to their ammonium analogues

2015 ◽  
Vol 17 (31) ◽  
pp. 20205-20216 ◽  
Author(s):  
Laura Katharina Scarbath-Evers ◽  
Patricia A. Hunt ◽  
Barbara Kirchner ◽  
Douglas R. MacFarlane ◽  
Stefan Zahn
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Central Atom ◽  
Classical Molecular Dynamics ◽  
Molecular Features ◽  
Lower Viscosity ◽  
Dynamics Simulations ◽  
Phosphonium Ionic Liquids

Classical molecular dynamics simulations identify the size of the central atom and the angle flexibility as important molecular features contributing to the lower viscosity of phosphonium based ionic liquids compared to their ammonium analogues.

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

Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization

2017 ◽  
Vol 19 (16) ◽  
pp. 10358-10370 ◽  
Author(s):  
Th. Dhileep N. Reddy ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Alkyl Group ◽  
Structure Dynamics ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
Insight Into

This study is aimed at characterising the structure, dynamics and thermophysical properties of five alkylammonium carboxylate ionic liquids (ILs) from classical molecular dynamics simulations.

Heterogeneity in the microstructure and dynamics of tetraalkylammonium hydroxide ionic liquids: insight from classical molecular dynamics simulations and Voronoi tessellation analysis

2020 ◽  
Vol 22 (6) ◽  
pp. 3466-3480 ◽  
Author(s):  
Th. Dhileep N. Reddy ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Voronoi Tessellation ◽  
Md Simulations ◽  
Tetrabutylammonium Hydroxide ◽  
Classical Molecular Dynamics ◽  
Tetraethylammonium Hydroxide ◽  
Tetrapropylammonium Hydroxide ◽  
Dynamics Simulations

Microscopic structural and dynamic heterogeneities were investigated for three ionic liquids (ILs), tetraethylammonium hydroxide, tetrapropylammonium hydroxide, and tetrabutylammonium hydroxide employing classical molecular dynamics (MD) 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

On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

2014 ◽  
Vol 16 (39) ◽  
pp. 21135-21143 ◽  
Author(s):  
Richard I. Ainsworth ◽  
Jamieson K. Christie ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations have been carried out on undoped and silver-doped phosphate-based glasses with 50 mol% P2O5, 0–20 mol% Ag2O, and varying amounts of Na2O and CaO.

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