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.

Thermophysical Properties of Homologous Tetracyanoborate-Based Ionic Liquids Using Experiments and Molecular Dynamics Simulations

2017 ◽  
Vol 121 (16) ◽  
pp. 4145-4157 ◽  
Author(s):  
Thomas M. Koller ◽  
Javier Ramos ◽  
Peter S. Schulz ◽  
Ioannis G. Economou ◽  
Michael H. Rausch ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Dynamics Simulations

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

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.

scholarly journals Delineating the role of ripples on the thermal expansion of 2D honeycomb materials: graphene, 2D h-BN and monolayer (ML)-MoS2

2017 ◽  
Vol 19 (16) ◽  
pp. 10518-10526 ◽  
Author(s):  
P. Anees ◽  
M. C. Valsakumar ◽  
B. K. Panigrahi
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
2D Crystals

Thermally excited ripples are inevitable in 2D crystals, and they can affect the thermophysical properties of these materials significantly. We delineated the role of ripples on the thermal expansion of 2D honeycomb materials using classical molecular dynamics simulations.

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