scholarly journals Solvent effects of 1-ethyl-3-methylimidazolium acetate: solvation and dynamic behavior of polar and apolar solutes

2015 ◽  
Vol 17 (13) ◽  
pp. 8480-8490 ◽  
Author(s):  
Volker Lesch ◽  
Andreas Heuer ◽  
Christian Holm ◽  
Jens Smiatek
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Dynamic Behavior ◽  
Solvent Effects ◽  
Room Temperature ◽  
Md Simulations ◽  
Charged Model

We study the solvation properties of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([eMIM]+[ACE]−) and the resulting dynamic behavior for differently charged model solutes at room temperature via atomistic molecular dynamics (MD) simulations of 500 ns length.

An Electrochemical and ESR Spectroscopic Study on the Molecular Dynamics of TEMPO in Room Temperature Ionic Liquid Solvents

ChemPhysChem ◽  
2005 ◽  
Vol 6 (6) ◽  
pp. 1035-1039 ◽  
Author(s):  
Russell G. Evans ◽  
Andrew J. Wain ◽  
Christopher Hardacre ◽  
Richard G. Compton
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Spectroscopic Study ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid

When do defectless alkanethiol SAMs in ionic liquids become penetrable? A molecular dynamics study

2015 ◽  
Vol 17 (47) ◽  
pp. 31947-31955 ◽  
Author(s):  
Sergey A. Kislenko ◽  
Victoria A. Nikitina ◽  
Renat R. Nazmutdinov
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Dynamics Simulations

Molecular dynamics simulations were performed to address the permeability of defectless alkanethiol self-assembled monolayers (SAMs) on charged and uncharged Au(111) surfaces in 1-butyl-3-methylimidazolium ([bmim][BF4]) room-temperature ionic liquid (IL).

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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