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.

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.

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

Molecular dynamics simulations of pyrrolidinium and imidazolium ionic liquids at graphene interfaces

2017 ◽  
Vol 19 (44) ◽  
pp. 30010-30020 ◽  
Author(s):  
Srđan Begić ◽  
Erlendur Jónsson ◽  
Fangfang Chen ◽  
Maria Forsyth
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Electrochemical Performance ◽  
Molecular Dynamics Simulations ◽  
Md Simulations ◽  
Imidazolium Ionic Liquids ◽  
Interfacial Structures ◽  
Dynamics Simulations

MD simulations of ionic liquids support AFM data and point towards a likely relationship between interfacial structures and electrochemical performance.

Solvate ionic liquids based on lithium bis(trifluoromethanesulfonyl)imide–glyme systems: coordination in MD simulations with scaled charges

2020 ◽  
Vol 22 (2) ◽  
pp. 525-535 ◽  
Author(s):  
Andreas Thum ◽  
Andreas Heuer ◽  
Karina Shimizu ◽  
José Nuno Canongia Lopes
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Md Simulations ◽  
Dynamics Simulations

Charge scaling in molecular dynamics simulations of lithium bis(trifluoromethanesulfonyl)imide–glyme solvate ionic liquids yields better agreement with experiments.

Isolating the role of hydrogen bonding in hydroxyl-functionalized ionic liquids by means of vaporization enthalpies, infrared spectroscopy and molecular dynamics simulations

2019 ◽  
Vol 21 (36) ◽  
pp. 20308-20314 ◽  
Author(s):  
Dzmitry H. Zaitsau ◽  
Jan Neumann ◽  
Thomas Niemann ◽  
Anne Strate ◽  
Dietmar Paschek ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Infrared Spectroscopy ◽  
Ir Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Md Simulations ◽  
Dispersion Interaction ◽  
Dynamics Simulations

Hydrogen bonding in hydroxyl-functionalized ionic liquids (right) prevents favourable dispersion interaction between cation and anion (left). We analyze this subtle balance of interactions by combining calorimetry, IR spectroscopy and 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

Mechanism of stacking fault annihilation in 3C-SiC epitaxially grown on Si(001) by molecular dynamics simulations

CrystEngComm ◽  
2021 ◽  
Author(s):  
Andrey Sarikov ◽  
Anna Marzegalli ◽  
Luca Barbisan ◽  
Massimo Zimbone ◽  
Corrado Bongiorno ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Stacking Faults ◽  
Md Simulations ◽  
Stacking Fault ◽  
Dynamics Simulations

In this work, annihilation mechanism of stacking faults (SFs) in epitaxial 3C-SiC layers grown on Si(001) substrates is studied by molecular dynamics (MD) simulations. The evolution of SFs located in...

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