States and migration of an excess electron in a pyridinium-based, room-temperature ionic liquid: an ab initio molecular dynamics simulation exploration

2010 ◽  
Vol 12 (8) ◽  
pp. 1854 ◽  
Author(s):  
Zhiping Wang ◽  
Liang Zhang ◽  
Robert I. Cukier ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Excess Electron ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
And Migration

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.

Bifurcate localization modes of excess electron in aqueous Ca2+⋯amide solution revealed by ab initio molecular dynamics simulation: towards hydrated electron versus hydrated amide anion

2016 ◽  
Vol 18 (28) ◽  
pp. 18868-18879 ◽  
Author(s):  
Ru Zhang ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrated Electron ◽  
Excess Electron ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

Ca2+⋯amide interaction governs bifurcate localization modes of an excess electron in aqueous Ca2+⋯amide solution towards a hydrated electron or a hydrated amide anion.

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