Molecular Dynamics Simulations of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol

Mo Chen; Robert Pendrill; Göran Widmalm; John W. Brady; Jakob Wohlert

doi:10.1021/ct500271z

Molecular Dynamics Simulations of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol

Journal of Chemical Theory and Computation ◽

10.1021/ct500271z ◽

2014 ◽

Vol 10 (10) ◽

pp. 4465-4479 ◽

Cited By ~ 34

Author(s):

Mo Chen ◽

Robert Pendrill ◽

Göran Widmalm ◽

John W. Brady ◽

Jakob Wohlert

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Binary Mixtures ◽

Dynamics Simulations

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Probing Cellulose Acetylation in Binary Mixtures of an Ionic Liquid with Dimethylsulfoxide and Sulfolane by Chemical Kinetics, Viscometry, Spectroscopy, and Molecular Dynamics Simulations

Macromolecular Chemistry and Physics ◽

10.1002/macp.201500315 ◽

2015 ◽

Vol 216 (24) ◽

pp. 2368-2376 ◽

Cited By ~ 10

Author(s):

Haq Nawaz ◽

Paulo A. R. Pires ◽

Elizabeth P. G. Arêas ◽

Naved I. Malek ◽

Omar A. El Seoud

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Chemical Kinetics ◽

Binary Mixtures ◽

Dynamics Simulations

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Tracing Dynamics, Self-Diffusion, and Nanoscale Structural Heterogeneity of Pure and Binary Mixtures of Ionic Liquid 1-Hexyl-2,3-dimethylimidazolium Bis(fluorosulfonyl)imide with Acetonitrile: Insights from Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.6b08396 ◽

2016 ◽

Vol 120 (41) ◽

pp. 10824-10838 ◽

Cited By ~ 14

Author(s):

Mohammad H. Kowsari ◽

Leila Tohidifar

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Binary Mixtures ◽

Structural Heterogeneity ◽

Self Diffusion ◽

Dynamics Simulations

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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

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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

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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

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Molecular Dynamics Simulations of the Vapor–Liquid Equilibria in CO2/n-Pentane, Propane/n-Pentane, and Propane/n-Hexane Binary Mixtures

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c03673 ◽

2021 ◽

Author(s):

Reihaneh Toutouni ◽

Jan Kubelka ◽

Mohammad Piri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Binary Mixtures ◽

Vapor Liquid Equilibria ◽

Dynamics Simulations ◽

Vapor Liquid

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Viscosity and Interfacial Tension of Binary Mixtures of n-Hexadecane with Dissolved Gases Using Surface Light Scattering and Equilibrium Molecular Dynamics Simulations

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.1c00289 ◽

2021 ◽

Author(s):

Tobias Klein ◽

Frances D. Lenahan ◽

Manuel Kerscher ◽

Julius H. Jander ◽

Michael H. Rausch ◽

...

Keyword(s):

Molecular Dynamics ◽

Light Scattering ◽

Interfacial Tension ◽

Molecular Dynamics Simulations ◽

Binary Mixtures ◽

Dissolved Gases ◽

Surface Light Scattering ◽

Dynamics Simulations

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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

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Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond

Langmuir ◽

10.1021/acs.langmuir.7b01537 ◽

2017 ◽

Vol 33 (42) ◽

pp. 11543-11553 ◽

Cited By ~ 5

Author(s):

Li Li ◽

Deshuai Yang ◽

Trevor R. Fisher ◽

Qi Qiao ◽

Zhen Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Molecular Dynamics Simulations ◽

Binary Mixtures ◽

Dynamics Simulations

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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

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