Exploration of bulk and interface behavior of gas molecules and 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid using equilibrium and nonequilibrium molecular dynamics simulation and quantum chemical calculation

2018 ◽  
Vol 20 (15) ◽  
pp. 10121-10131 ◽  
Author(s):  
Quan Yang ◽  
Luke E. K. Achenie
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Quantum Chemical ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Chemical Calculation ◽  
Interface Behavior ◽  
Gas Molecules ◽  
Nonequilibrium Molecular Dynamics Simulation

In-depth exploration of bulk and interface behavior of penetrants and ILs via MD simulation and QC calculation.

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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