The [BMI][Tf2N] Ionic Liquid/Water Binary System:  A Molecular Dynamics Study of Phase Separation and of the Liquid−Liquid Interface

2006 ◽  
Vol 110 (26) ◽  
pp. 13076-13085 ◽  
Author(s):  
N. Sieffert ◽  
G. Wipff
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Phase Separation ◽  
Binary System ◽  
Liquid Water ◽  
Liquid Interface ◽  
System A

Potential dependence of the ionic structure at the ionic liquid/water interface studied using MD simulation

2021 ◽  
Author(s):  
Kosuke Ishii ◽  
Tetsuo Sakka ◽  
Naoya Nishi
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Liquid Water ◽  
Md Simulation ◽  
Liquid Interface ◽  
Water Interface ◽  
Ionic Structure ◽  
Potential Dependence ◽  
Hydrophobic Ionic Liquid

The structure at the electrochemical liquid/liquid interface between water (W) and trioctylmethylammonium bis (nonafluorobutanesulfonyl)amide, a hydrophobic ionic liquid (IL), was studied using molecular dynamics (MD) simulation in which the interfacial...

scholarly journals Determining the composition of the vacuum–liquid interface in ionic-liquid mixtures

2018 ◽  
Vol 206 ◽  
pp. 497-522 ◽  
Author(s):  
E. J. Smoll ◽  
M. A. Tesa-Serrate ◽  
S. M. Purcell ◽  
L. D’Andrea ◽  
D. W. Bruce ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Liquid Mixtures ◽  
Liquid Interface ◽  
Liquid Interfaces ◽  
Dynamics Simulations

The vacuum–liquid interfaces of a number of ionic-liquid mixtures have been investigated using a combination of RAS-LIF, selected surface tension measurements, and molecular dynamics simulations.

scholarly journals Molecular dynamics involving proton exchange of a protic ionic liquid–water mixture studied by NMR spectroscopy

2019 ◽  
Vol 21 (39) ◽  
pp. 22014-22021 ◽  
Author(s):  
Mohammad Hasani ◽  
Lars Nordstierna ◽  
Anna Martinelli
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Nmr Spectroscopy ◽  
Liquid Water ◽  
Translational Diffusion ◽  
Proton Exchange ◽  
Water Mixture ◽  
Protic Ionic Liquid ◽  
Proton Conducting ◽  
Proton Dynamics

Detailed characterisation of proton dynamics in proton conducting electrolytes is crucial in the design of improved ones. We focus on proton exchange and its effect on the proton's translational diffusion in search for desirable anomalies.

scholarly journals Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid–water mixtures

2016 ◽  
Vol 28 (46) ◽  
pp. 464001 ◽  
Author(s):  
B Docampo-Álvarez ◽  
V Gómez-González ◽  
H Montes-Campos ◽  
J M Otero-Mato ◽  
T Méndez-Morales ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Liquid Water ◽  
Dynamics Simulation
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