The Interpretation of Diffraction Patterns of Two Prototypical Protic Ionic Liquids: a Challenging Task for Classical Molecular Dynamics Simulations

2012 ◽  
Vol 116 (43) ◽  
pp. 13024-13032 ◽  
Author(s):  
Lorenzo Gontrani ◽  
Enrico Bodo ◽  
Alessandro Triolo ◽  
Francesca Leonelli ◽  
Paola D’Angelo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Protic Ionic Liquids ◽  
Classical Molecular Dynamics ◽  
Diffraction Patterns ◽  
Dynamics Simulations

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.

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.

Molecular dynamics simulations of the structure of mixtures of protic ionic liquids and monovalent and divalent salts at the electrochemical interface

2018 ◽  
Vol 20 (18) ◽  
pp. 12767-12776 ◽  
Author(s):  
Víctor Gómez-González ◽  
Borja Docampo-Álvarez ◽  
J. Manuel Otero-Mato ◽  
Oscar Cabeza ◽  
Luis J. Gallego ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Protic Ionic Liquids ◽  
Electrochemical Interface ◽  
Dynamics Simulations ◽  
Divalent Salts ◽  
Hydrogen Bonded

Hydrogen bonded protic ionic liquids improve the transport of electrochemically relevant cations to charged walls relative to aprotic ones.

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.

Hydrogen Bonding Features in Cholinium-Based Protic Ionic Liquids from Molecular Dynamics Simulations

2018 ◽  
Vol 122 (9) ◽  
pp. 2635-2645 ◽  
Author(s):  
Marco Campetella ◽  
Andrea Le Donne ◽  
Maddalena Daniele ◽  
Lorenzo Gontrani ◽  
Stefano Lupi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Protic Ionic Liquids ◽  
Dynamics Simulations

scholarly journals Molecular dynamics simulations of ammonium/phosphonium-based protic ionic liquids: influence of alkyl to aryl group

2018 ◽  
Vol 20 (28) ◽  
pp. 19268-19275
Author(s):  
Anirban Mondal ◽  
Anurag Prakash Sunda
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Protic Ionic Liquids ◽  
Aryl Group ◽  
Physiochemical Properties ◽  
Dynamics Simulations

The variation of the center atom in the cation from an N to a P-atom leads to improved physiochemical properties of protic ionic liquids (PILs) which are suitable for electrolyte applications.

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
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