Thermophysical properties of energetic ionic liquids/nitric acid mixtures: Insights from molecular dynamics simulations

2013 ◽  
Vol 139 (10) ◽  
pp. 104503 ◽  
Author(s):  
Justin B. Hooper ◽  
Grant D. Smith ◽  
Dmitry Bedrov
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Nitric Acid ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Dynamics Simulations ◽  
Energetic 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.

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

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

Liquid dibromomethane under pressure: a computational study

2021 ◽  
Vol 23 (4) ◽  
pp. 2964-2971
Author(s):  
Bernadeta Jasiok ◽  
Mirosław Chorążewski ◽  
Eugene B. Postnikov ◽  
Claude Millot
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Computational Study ◽  
Thermal Expansivity ◽  
Dynamics Simulations ◽  
Isobaric Thermal Expansivity

Thermophysical properties of liquid dibromomethane are investigated by molecular dynamics simulations between 268 and 328 K at pressures up to 3000 bar. Notably, the isotherms of the isobaric thermal expansivity cross around 800 bar.

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.

Combustion of 1,5-Dinitrobiuret (DNB) in the Presence of Nitric Acid Using ReaxFF Molecular Dynamics Simulations

2013 ◽  
Vol 117 (38) ◽  
pp. 9216-9223 ◽  
Author(s):  
Michael F. Russo ◽  
Dmitry Bedrov ◽  
Shashank Singhai ◽  
Adri C. T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
Nitric Acid ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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