Interface Behaviors of Acetylene and Ethylene Molecules with 1-Butyl-3-methylimidazolium Acetate Ionic Liquid: A Combined Quantum Chemistry Calculation and Molecular Dynamics Simulation Study

Hao Xu; Zhe Han; Dongju Zhang; Jinhua Zhan

doi:10.1021/am301796w

Interface Behaviors of Acetylene and Ethylene Molecules with 1-Butyl-3-methylimidazolium Acetate Ionic Liquid: A Combined Quantum Chemistry Calculation and Molecular Dynamics Simulation Study

ACS Applied Materials & Interfaces ◽

10.1021/am301796w ◽

2012 ◽

Vol 4 (12) ◽

pp. 6646-6653 ◽

Cited By ~ 15

Author(s):

Hao Xu ◽

Zhe Han ◽

Dongju Zhang ◽

Jinhua Zhan

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Quantum Chemistry ◽

Simulation Study ◽

Dynamics Simulation ◽

Quantum Chemistry Calculation ◽

Chemistry Calculation

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Anisotropy of Thermal-expansion for β-Octahydro-1,3,5,7-tetranitro- 1,3,5,7-tetrazocine: Quantum Chemistry Calculation and Molecular Dynamics Simulation

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/27/01/57-62 ◽

2014 ◽

Vol 27 (1) ◽

pp. 57-62 ◽

Cited By ~ 1

Author(s):

Wen Qian ◽

Chao-yang Zhang ◽

Yuan-jie Shu ◽

Ying Xiong ◽

He-hou Zong ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermal Expansion ◽

Molecular Dynamics Simulation ◽

Quantum Chemistry ◽

Dynamics Simulation ◽

Quantum Chemistry Calculation ◽

Chemistry Calculation ◽

Anisotropy Of Thermal Expansion

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Conformations of 2,4-Diphenylpentane: A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study

The Journal of Physical Chemistry A ◽

10.1021/jp9808936 ◽

1998 ◽

Vol 102 (24) ◽

pp. 4694-4702 ◽

Cited By ~ 17

Author(s):

Grant D. Smith ◽

Chakravarthy Ayyagari ◽

Richard L. Jaffe ◽

Matthew Pekny ◽

Aaron Bernarbo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Quantum Chemistry ◽

Gas Phase ◽

Simulation Study ◽

Dynamics Simulation

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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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Nonpolar solvation dynamics for a nonpolar solute in room temperature ionic liquid: a nonequilibrium molecular dynamics simulation study

Journal of Chemical Sciences ◽

10.1007/s12039-017-1404-1 ◽

2018 ◽

Vol 130 (1) ◽

Cited By ~ 1

Author(s):

Sandipa Indra ◽

Snehasis Daschakraborty

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Room Temperature ◽

Dynamics Simulation ◽

Nonequilibrium Molecular Dynamics ◽

Solvation Dynamics ◽

Nonpolar Solvation ◽

Nonequilibrium Molecular Dynamics Simulation

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A Molecular Dynamics Simulation Study of Ionic Liquid-Solvent Mixtures as Electrolytes for Lithium Batteries

ECS Meeting Abstracts ◽

10.1149/ma2010-02/9/594 ◽

2010 ◽

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Lithium Batteries ◽

Dynamics Simulation ◽

Solvent Mixtures

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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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Effects of variation in chain length on ternary polymer electrolyte – Ionic liquid mixture – A molecular dynamics simulation study

Journal of Power Sources ◽

10.1016/j.jpowsour.2015.06.030 ◽

2015 ◽

Vol 293 ◽

pp. 983-992 ◽

Cited By ~ 7

Author(s):

S.G. Raju ◽

Krishnan S. Hariharan ◽

Da-Hye Park ◽

HyoRang Kang ◽

Subramanya Mayya Kolake

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Polymer Electrolyte ◽

Chain Length ◽

Simulation Study ◽

Liquid Mixture ◽

Dynamics Simulation ◽

Ternary Polymer

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Molecular dynamics simulation study of the effect of single-walled carbon nanotube on the enantioseparation ability of a chiral ionic liquid

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.112769 ◽

2020 ◽

Vol 304 ◽

pp. 112769 ◽

Cited By ~ 3

Author(s):

Tahereh Sedghamiz ◽

Maryam Bahrami

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Carbon Nanotube ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Chiral Ionic Liquid

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Adsorption of TCDD with 1-butyl-3-methylimidazolium dicyanamide ionic liquid: A combined molecular dynamics simulation and quantum chemistry study

Chemosphere ◽

10.1016/j.chemosphere.2012.12.021 ◽

2013 ◽

Vol 91 (2) ◽

pp. 157-164 ◽

Cited By ~ 11

Author(s):

Wenxiao Pan ◽

Yuanyuan Qi ◽

Ruoxi Wang ◽

Zhe Han ◽

Dongju Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Quantum Chemistry ◽

Dynamics Simulation

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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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