On the relevance of electrostatic interactions for the structural relaxation of ionic liquids: A molecular dynamics simulation study

2019 ◽  
Vol 150 (12) ◽  
pp. 124501 ◽  
Author(s):  
Tamisra Pal ◽  
Michael Vogel
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Structural Relaxation ◽  
Electrostatic Interactions ◽  
Dynamics Simulation

Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

2014 ◽  
Vol 16 (33) ◽  
pp. 17458-17465 ◽  
Author(s):  
Rajdeep Singh Payal ◽  
Sundaram Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Molecular Hydrogen ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Dissolution of cellulose in ionic liquids involves breaking of its inter- and intra-molecular hydrogen bonding network, as seen through ab initio molecular dynamics simulations.

Molecular Dynamics Simulation Study on the Absorption of Ethylene and Acetylene in Ionic Liquids

2013 ◽  
Vol 52 (26) ◽  
pp. 9308-9316 ◽  
Author(s):  
Huabin Xing ◽  
Xu Zhao ◽  
Qiwei Yang ◽  
Baogen Su ◽  
Zongbi Bao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation
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