Molecular dynamics simulations of the aqueous interface with the [BMI][PF6] ionic liquid: comparison of different solvent models

G. Chevrot; R. Schurhammer; G. Wipff

doi:10.1039/b608218a

Molecular dynamics simulations of the aqueous interface with the [BMI][PF6] ionic liquid: comparison of different solvent models

Physical Chemistry Chemical Physics ◽

10.1039/b608218a ◽

2006 ◽

Vol 8 (36) ◽

pp. 4166 ◽

Cited By ~ 45

Author(s):

G. Chevrot ◽

R. Schurhammer ◽

G. Wipff

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Solvent Models ◽

Dynamics Simulations

Download Full-text

Stability of ion triplets in ionic liquid/lithium salt solutions: Insights from implicit and explicit solvent models and molecular dynamics simulations

Journal of Computational Chemistry ◽

10.1002/jcc.23853 ◽

2015 ◽

Vol 36 (10) ◽

pp. 751-762 ◽

Cited By ~ 7

Author(s):

Andrzej Eilmes ◽

Piotr Kubisiak

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Lithium Salt ◽

Liquid Lithium ◽

Salt Solutions ◽

Solvent Models ◽

Explicit Solvent ◽

Dynamics Simulations ◽

Implicit And Explicit

Download Full-text

Interfacial Polarization and Ionic Structure at the Ionic Liquid–Metal Interface Studied by Vibrational Spectroscopy and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c11232 ◽

2021 ◽

Vol 125 (10) ◽

pp. 2741-2753

Author(s):

Matthew J. Voegtle ◽

Tanmoy Pal ◽

Anuj K. Pennathur ◽

Sevan Menachekanian ◽

Joel G. Patrow ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Liquid Metal ◽

Molecular Dynamics Simulations ◽

Vibrational Spectroscopy ◽

Interfacial Polarization ◽

Ionic Structure ◽

Metal Interface ◽

Dynamics Simulations

Download Full-text

Understanding Structural and Transport Properties of Dissolved Li 2 S 8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations

ChemPhysChem ◽

10.1002/cphc.202000555 ◽

2021 ◽

Vol 22 (4) ◽

pp. 419-429

Author(s):

Tianyuan Hu ◽

Yanlei Wang ◽

Feng Huo ◽

Hongyan He ◽

Suojiang Zhang

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Liquid Electrolytes ◽

Dynamics Simulations

Download Full-text

Solvent behavior of an ionic liquid set around a cellulose Iβ crystallite model through molecular dynamics simulations

Cellulose ◽

10.1007/s10570-021-03992-7 ◽

2021 ◽

Author(s):

Joel A. Sánchez-Badillo ◽

Marco Gallo ◽

José G. Rutiaga-Quiñones ◽

Pablo López-Albarrán

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Cellulose Iβ ◽

Dynamics Simulations

Download Full-text

Concentration-Dependent Hydrogen Bond Behavior of Ethylammonium Nitrate Protic Ionic Liquid–Water Mixtures Explored by Molecular Dynamics Simulations

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.7b00205 ◽

2017 ◽

Vol 62 (8) ◽

pp. 2340-2349 ◽

Cited By ~ 15

Author(s):

Yiping Huang ◽

Zheng Wan ◽

Zhen Yang ◽

Yuanhui Ji ◽

Li Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Protic Ionic Liquid ◽

Bond Behavior ◽

Ethylammonium Nitrate ◽

Dynamics Simulations

Download Full-text

Calculation of Protein Heat Capacity from Replica-Exchange Molecular Dynamics Simulations with Different Implicit Solvent Models

The Journal of Physical Chemistry B ◽

10.1021/jp802469g ◽

2008 ◽

Vol 112 (47) ◽

pp. 15064-15073 ◽

Cited By ~ 33

Author(s):

In-Chul Yeh ◽

Michael S. Lee ◽

Mark A. Olson

Keyword(s):

Molecular Dynamics ◽

Heat Capacity ◽

Molecular Dynamics Simulations ◽

Replica Exchange ◽

Implicit Solvent ◽

Replica Exchange Molecular Dynamics ◽

Solvent Models ◽

Dynamics Simulations ◽

Implicit Solvent Models

Download Full-text

Nanostructural Organization in Acetonitrile/Ionic Liquid Mixtures: Molecular Dynamics Simulations and Optical Kerr Effect Spectroscopy

ChemPhysChem ◽

10.1002/cphc.201200026 ◽

2012 ◽

Vol 13 (7) ◽

pp. 1687-1700 ◽

Cited By ~ 64

Author(s):

Fehmi Bardak ◽

Dong Xiao ◽

Larry G. Hines ◽

Pillhun Son ◽

Richard A. Bartsch ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Kerr Effect ◽

Liquid Mixtures ◽

Optical Kerr Effect ◽

Dynamics Simulations ◽

Nanostructural Organization

Download Full-text

Implicit Solvent Models in Molecular Dynamics Simulations: A Brief Overview

Annual Reports in Computational Chemistry ◽

10.1016/s1574-1400(08)00007-8 ◽

2008 ◽

pp. 125-137 ◽

Cited By ~ 56

Author(s):

Alexey Onufriev

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Implicit Solvent ◽

Solvent Models ◽

Dynamics Simulations ◽

Implicit Solvent Models

Download Full-text

Molecular Response of 1-Butyl-3-Methylimidazolium Dicyanamide Ionic Liquid at the Graphene Electrode Interface Investigated by Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b08736 ◽

2015 ◽

Vol 119 (46) ◽

pp. 26009-26019 ◽

Cited By ~ 35

Author(s):

Siyun Xu ◽

Sirui Xing ◽

Shin-Shem Pei ◽

Vladislav Ivaništšev ◽

Ruth Lynden-Bell ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Sum Frequency Generation ◽

Molecular Response ◽

Sum Frequency ◽

Graphene Electrode ◽

Sum Frequency Generation Spectroscopy ◽

Electrode Interface ◽

Dynamics Simulations

Download Full-text

Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp01043a ◽

2018 ◽

Vol 20 (18) ◽

pp. 13075-13083 ◽

Cited By ~ 8

Author(s):

Yasuyuki Yokota ◽

Hiroo Miyamoto ◽

Akihito Imanishi ◽

Jun Takeya ◽

Kouji Inagaki ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Organic Semiconductors ◽

Organic Semiconductor ◽

Dynamic Properties ◽

Semiconductor Interfaces ◽

Dynamics Simulations

Structural and dynamic properties of an ionic liquid are compared on several organic semiconductors.

Download Full-text