Determining the Accuracy of Classical Force Fields for Ionic Liquids: Atomistic Simulation of the Thermodynamic and Transport Properties of 1-Ethyl-3-methylimidazolium Ethylsulfate ([emim][EtSO4]) and Its Mixtures with Water

Manish S. Kelkar; Wei Shi; Edward J. Maginn

doi:10.1021/ie800843u

Determining the Accuracy of Classical Force Fields for Ionic Liquids: Atomistic Simulation of the Thermodynamic and Transport Properties of 1-Ethyl-3-methylimidazolium Ethylsulfate ([emim][EtSO4]) and Its Mixtures with Water

Industrial & Engineering Chemistry Research ◽

10.1021/ie800843u ◽

2008 ◽

Vol 47 (23) ◽

pp. 9115-9126 ◽

Cited By ~ 76

Author(s):

Manish S. Kelkar ◽

Wei Shi ◽

Edward J. Maginn

Keyword(s):

Ionic Liquids ◽

Transport Properties ◽

Atomistic Simulation ◽

Force Fields ◽

Thermodynamic And Transport Properties

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Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids

Accounts of Chemical Research ◽

10.1021/ar700163c ◽

2007 ◽

Vol 40 (11) ◽

pp. 1200-1207 ◽

Cited By ~ 165

Author(s):

Edward J. Maginn

Keyword(s):

Ionic Liquids ◽

Transport Properties ◽

Atomistic Simulation ◽

Thermodynamic And Transport Properties

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ChemInform Abstract: Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids

ChemInform ◽

10.1002/chin.200807271 ◽

2008 ◽

Vol 39 (7) ◽

Author(s):

Edward J. Maginn

Keyword(s):

Ionic Liquids ◽

Transport Properties ◽

Atomistic Simulation ◽

Thermodynamic And Transport Properties

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Effect of increasing the cation chain length on thermodynamic and transport properties of ionic liquids using Molecular Dynamics

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116430 ◽

2021 ◽

pp. 116430

Author(s):

E.G. Blanco-Díaz ◽

G. González-Alatorre ◽

F.J. Lona-Ramírez ◽

E.O. Castrejón-González

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Transport Properties ◽

Chain Length ◽

Thermodynamic And Transport Properties

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Molecular Modeling and Experimental Studies of the Thermodynamic and Transport Properties of Pyridinium-Based Ionic Liquids

The Journal of Physical Chemistry B ◽

10.1021/jp056235k ◽

2006 ◽

Vol 110 (6) ◽

pp. 2821-2832 ◽

Cited By ~ 141

Author(s):

Cesar Cadena ◽

Qi Zhao ◽

Randall Q. Snurr ◽

Edward J. Maginn

Keyword(s):

Ionic Liquids ◽

Molecular Modeling ◽

Transport Properties ◽

Experimental Studies ◽

Thermodynamic And Transport Properties

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The effect of pharmaceutically active ionic liquids, 1-methyl-(3-hexyl or octyl) imidazolium ibuprofenate on the thermodynamic and transport properties of aqueous solutions of glycine at T = 298.2 K and p = 0.087 MPa

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.111009 ◽

2019 ◽

Vol 288 ◽

pp. 111009 ◽

Cited By ~ 1

Author(s):

Hemayat Shekaari ◽

Mohammed Taghi Zafarani-Moattar ◽

Seyyedeh Narjes Mirheydari ◽

Elnaz Mazaher Haji Agha

Keyword(s):

Ionic Liquids ◽

Aqueous Solutions ◽

Transport Properties ◽

Thermodynamic And Transport Properties

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The General AMBER Force Field (GAFF) Can Accurately Predict Thermodynamic and Transport Properties of Many Ionic Liquids

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b00689 ◽

2015 ◽

Vol 119 (18) ◽

pp. 5882-5895 ◽

Cited By ~ 125

Author(s):

K. G. Sprenger ◽

Vance W. Jaeger ◽

Jim Pfaendtner

Keyword(s):

Ionic Liquids ◽

Force Field ◽

Transport Properties ◽

Amber Force Field ◽

Thermodynamic And Transport Properties

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Influence of 1–alkyl–3–methylimidazolium based ionic liquids on the thermodynamic and transport properties of L(+)–lactic acid in aqueous solutions of polyethylene glycol

Fluid Phase Equilibria ◽

10.1016/j.fluid.2017.02.019 ◽

2017 ◽

Vol 440 ◽

pp. 77-86 ◽

Cited By ~ 2

Author(s):

Abbas Mehrdad ◽

Hemayat Shekaari ◽

Narmin Noorani

Keyword(s):

Ionic Liquids ◽

Lactic Acid ◽

Polyethylene Glycol ◽

Aqueous Solutions ◽

Transport Properties ◽

Thermodynamic And Transport Properties

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Effect of choline-based ionic liquids on thermodynamic and transport properties of aqueous diphenhydramine hydrochloric acid solutions

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116431 ◽

2021 ◽

pp. 116431

Author(s):

Mohammad Reza Behboudi ◽

Mohammed Taghi Zafarani-Moattar ◽

Hemayat Shekaari ◽

Fariba Ghaffari

Keyword(s):

Ionic Liquids ◽

Hydrochloric Acid ◽

Transport Properties ◽

Acid Solutions ◽

Hydrochloric Acid Solutions ◽

Thermodynamic And Transport Properties

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Thermodynamic and transport properties of ionic liquids, 1-alkyl-3-methylimidazolium thiocyanate in the aqueous lithium halides solutions

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2019.105953 ◽

2020 ◽

Vol 141 ◽

pp. 105953 ◽

Cited By ~ 3

Author(s):

Hemayat Shekaari ◽

Mohammed Taghi Zafarani-Moattar ◽

Behrang Golmohammadi

Keyword(s):

Ionic Liquids ◽

Transport Properties ◽

Thermodynamic And Transport Properties ◽

Lithium Halides

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Study of thermodynamic and transport properties of phosphonium-based ionic liquids

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2013.02.012 ◽

2013 ◽

Vol 62 ◽

pp. 98-103 ◽

Cited By ~ 34

Author(s):

Francisco J. Deive ◽

Miguel A. Rivas ◽

Ana Rodríguez

Keyword(s):

Ionic Liquids ◽

Transport Properties ◽

Thermodynamic And Transport Properties

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Determining the Accuracy of Classical Force Fields for Ionic Liquids: Atomistic Simulation of the Thermodynamic and Transport Properties of 1-Ethyl-3-methylimidazolium Ethylsulfate ([emim][EtSO4]) and Its Mixtures with Water

Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids

ChemInform Abstract: Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids

Effect of increasing the cation chain length on thermodynamic and transport properties of ionic liquids using Molecular Dynamics

Molecular Modeling and Experimental Studies of the Thermodynamic and Transport Properties of Pyridinium-Based Ionic Liquids

The effect of pharmaceutically active ionic liquids, 1-methyl-(3-hexyl or octyl) imidazolium ibuprofenate on the thermodynamic and transport properties of aqueous solutions of glycine at T = 298.2 K and p = 0.087 MPa

The General AMBER Force Field (GAFF) Can Accurately Predict Thermodynamic and Transport Properties of Many Ionic Liquids

Influence of 1–alkyl–3–methylimidazolium based ionic liquids on the thermodynamic and transport properties of L(+)–lactic acid in aqueous solutions of polyethylene glycol

Effect of choline-based ionic liquids on thermodynamic and transport properties of aqueous diphenhydramine hydrochloric acid solutions

Thermodynamic and transport properties of ionic liquids, 1-alkyl-3-methylimidazolium thiocyanate in the aqueous lithium halides solutions

Study of thermodynamic and transport properties of phosphonium-based ionic liquids

The effect of pharmaceutically active ionic liquids, 1-methyl-(3-hexyl or octyl) imidazolium ibuprofenate on the thermodynamic and transport properties of aqueous solutions of glycine at T = 298.2 K and p = 0.087 MPa