Comprehensive evaluation of the role of phenolate based ionic liquid on extracting pyrrole from diverse sources: a combined molecular dynamics simulation study and experiment validation

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116525 ◽

2021 ◽

pp. 116525

Author(s):

Chunlu Li ◽

Ao Li ◽

Xingchang Cha ◽

Qingxiang Liu ◽

Jun Gao ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Comprehensive Evaluation ◽

Dynamics Simulation ◽

Experiment Validation

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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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Solution behaviour of poly(N-isopropylacrylamide) stereoisomers in water: a molecular dynamics simulation study

Physical Chemistry Chemical Physics ◽

10.1039/c7cp00808b ◽

2017 ◽

Vol 19 (19) ◽

pp. 11892-11903 ◽

Cited By ~ 10

Author(s):

G. Paradossi ◽

E. Chiessi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Atomistic Simulations ◽

Solution Behaviour

Atomistic simulations disclose the key role of the cooperative hydration in the tacticity-dependent hydrophobicity of poly(N-isopropylacrylamide).

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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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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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A Molecular Dynamics Simulation Study of Electrical Double Layers Formed By an Organic Solvent/Ionic Liquid Mixture at Charged Surfaces

ECS Meeting Abstracts ◽

10.1149/ma2014-01/43/1621 ◽

2014 ◽

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Organic Solvent ◽

Simulation Study ◽

Liquid Mixture ◽

Dynamics Simulation ◽

Double Layers ◽

Charged Surfaces ◽

Electrical Double Layers

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Molecular insights into the role of char-bound hydrogen in char-NO reactions under high pressures: A reactive molecular dynamics simulation study

Fuel ◽

10.1016/j.fuel.2021.121997 ◽

2022 ◽

Vol 308 ◽

pp. 121997

Author(s):

Dikun Hong ◽

Ming Lei ◽

Shuang Yue ◽

Chunbo Wang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

High Pressures ◽

Dynamics Simulation ◽

Reactive Molecular Dynamics

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