Insights into the Structure and Dynamics of a Room-Temperature Ionic Liquid:  Ab Initio Molecular Dynamics Simulation Studies of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate ([bmim][PF6]) and the [bmim][PF6]−CO2Mixture

2007 ◽  
Vol 111 (17) ◽  
pp. 4477-4487 ◽  
Author(s):  
B. L. Bhargava ◽  
S. Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Simulation Studies ◽  
Structure And Dynamics

Atomistic reverse nonequilibrium molecular dynamics simulation of the viscosity of ionic liquid 1-n-butyl 3-methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N]

2018 ◽  
Vol 20 (33) ◽  
pp. 21544-21551 ◽  
Author(s):  
Rouhollah Safinejad ◽  
Nargess Mehdipour ◽  
Hossein Eslami
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Shear Viscosity ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Temperature Range ◽  
Nonequilibrium Molecular Dynamics Simulation

The shear viscosity of room-temperature ionic liquid (IL) 1-n-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N] is calculated over a temperature range 298–353 K, using the reverse nonequilibrium molecular dynamics simulation technique.

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