Molecular Dynamics Simulation of the Structure and Dynamics of Water–1-Alkyl-3-methylimidazolium Ionic Liquid Mixtures

Trinidad Méndez-Morales; Jesús Carrete; Óscar Cabeza; Luis J. Gallego; Luis M. Varela

doi:10.1021/jp202692g

Molecular Dynamics Simulation of the Structure and Dynamics of Water–1-Alkyl-3-methylimidazolium Ionic Liquid Mixtures

The Journal of Physical Chemistry B ◽

10.1021/jp202692g ◽

2011 ◽

Vol 115 (21) ◽

pp. 6995-7008 ◽

Cited By ~ 94

Author(s):

Trinidad Méndez-Morales ◽

Jesús Carrete ◽

Óscar Cabeza ◽

Luis J. Gallego ◽

Luis M. Varela

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Liquid Mixtures ◽

Dynamics Simulation ◽

Structure And Dynamics

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Molecular Dynamics Simulation Studies of the Temperature-Dependent Structure and Dynamics of Isopropanol–Water Liquid Mixtures at Low Alcohol Content

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.9b05631 ◽

2019 ◽

Vol 123 (35) ◽

pp. 7599-7610 ◽

Cited By ~ 4

Author(s):

Szilvia Pothoczki ◽

László Pusztai ◽

Imre Bakó

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Liquid Mixtures ◽

Dynamics Simulation ◽

Simulation Studies ◽

Temperature Dependent ◽

Alcohol Content ◽

Structure And Dynamics ◽

Low Alcohol

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Distance Angle Descriptors of the Interionic and Ion–Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.9b03838 ◽

2019 ◽

Vol 123 (28) ◽

pp. 6065-6075 ◽

Cited By ~ 3

Author(s):

Volodymyr A. Koverga ◽

Yevheniia Smortsova ◽

François Alexandre Miannay ◽

Oleg N. Kalugin ◽

Toshiyuki Takamuku ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Liquid Mixtures ◽

Dynamics Simulation ◽

Aprotic Solvents ◽

Solvent Interactions

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Effect of water on structure and dynamics of [BMIM][PF6] ionic liquid: An all-atom molecular dynamics simulation investigation

The Journal of Chemical Physics ◽

10.1063/1.4944083 ◽

2016 ◽

Vol 144 (11) ◽

pp. 114505 ◽

Cited By ~ 27

Author(s):

Anirban Sharma ◽

Pradip Kr. Ghorai

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Structure And Dynamics ◽

Effect Of Water

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Intermolecular structure and dynamics in an ionic liquid: A Car–Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride

Chemical Physics Letters ◽

10.1016/j.cplett.2005.10.050 ◽

2006 ◽

Vol 417 (4-6) ◽

pp. 486-491 ◽

Cited By ~ 115

Author(s):

B.L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Structure And Dynamics

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Insights into the Structure and Dynamics of a Room-Temperature Ionic Liquid: Ab Initio Molecular Dynamics Simulation Studies of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate ([bmim][PF6]) and the [bmim][PF6]−CO2Mixture

The Journal of Physical Chemistry B ◽

10.1021/jp068898n ◽

2007 ◽

Vol 111 (17) ◽

pp. 4477-4487 ◽

Cited By ~ 118

Author(s):

B. L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Room Temperature ◽

Room Temperature Ionic Liquid ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Simulation Studies ◽

Structure And Dynamics

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Lithium Ion Transport Mechanism in Ternary Polymer Electrolyte-Ionic Liquid Mixtures: A Molecular Dynamics Simulation Study

ACS Macro Letters ◽

10.1021/mz3006457 ◽

2013 ◽

Vol 2 (4) ◽

pp. 322-326 ◽

Cited By ~ 35

Author(s):

Diddo Diddens ◽

Andreas Heuer

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Polymer Electrolyte ◽

Simulation Study ◽

Transport Mechanism ◽

Lithium Ion ◽

Liquid Mixtures ◽

Dynamics Simulation ◽

Ternary Polymer

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Structure and Dynamics of Ionic Liquid [MMIM][Br] Confined in Hydrophobic and Hydrophilic Porous Matrices: A Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.6b07269 ◽

2016 ◽

Vol 120 (45) ◽

pp. 11790-11799 ◽

Cited By ~ 2

Author(s):

Anirban Sharma ◽

Pradip Kr. Ghorai

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Structure And Dynamics ◽

Porous Matrices

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Effect of alcohols on the structure and dynamics of [BMIM][PF6] ionic liquid: A combined molecular dynamics simulation and Voronoi tessellation investigation

The Journal of Chemical Physics ◽

10.1063/1.5008439 ◽

2018 ◽

Vol 148 (20) ◽

pp. 204514 ◽

Cited By ~ 8

Author(s):

Anirban Sharma ◽

Pradip Kr. Ghorai

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Voronoi Tessellation ◽

Dynamics Simulation ◽

Structure And Dynamics

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An overview of neutron scattering and molecular dynamics simulation studies of phospholipid bilayers in room-temperature ionic liquid/water solutions

Physica B Condensed Matter ◽

10.1016/j.physb.2018.02.043 ◽

2018 ◽

Vol 551 ◽

pp. 227-231 ◽

Cited By ~ 7

Author(s):

Antonio Benedetto ◽

Pietro Ballone

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Liquid Water ◽

Room Temperature ◽

Phospholipid Bilayers ◽

Dynamics Simulation ◽

Simulation Studies ◽

Water Solutions

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Equations of states for an ionic liquid under high pressure: A molecular dynamics simulation study

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2014.03.028 ◽

2014 ◽

Vol 74 ◽

pp. 39-42 ◽

Cited By ~ 10

Author(s):

Mauro C.C. Ribeiro ◽

Agílio A.H. Pádua ◽

Margarida F.C. Gomes

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation

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