Molecular Dynamics Simulations of Ionic Liquids: Influence of Polarization on IL Structure and Ion Transport

ABSTRACTMany-body polarizable force field has been developed and validated for a wide class of ionic liquids. Classical molecular dynamics (MD) simulations have been performed on 29 ionic liquids. This presentation will focus on ability of developed force fields to predict condensed phase properties and on understanding the influence of many-body polarizable interactions on the ionic liquid structure and transport.

Molecular Dynamics Simulations of Atoms Diffusion in Solid

Diffusion Foundations ◽

10.4028/www.scientific.net/df.15.51 ◽

2018 ◽

Vol 15 ◽

pp. 51-64

Author(s):

Yu Lu Zhou ◽

Xiao Ma Tao ◽

Qing Hou ◽

Yi Fang Ouyang

Keyword(s):

Molecular Dynamics ◽

Diffusion Coefficients ◽

Md Simulations ◽

Einstein Relation ◽

Interatomic Potentials ◽

Body System ◽

Many Body ◽

Point Particles ◽

Bulk Surface ◽

Molecular dynamics (MD) simulations, which treat atoms as point particles and trace their individual trajectories, are always employed to investigate the transport properties of a many-body system. The diffusion coefficients of atoms in solid can be obtained by the Einstein relation and the Green-Kubo relation. An overview of the MD simulations of atoms diffusion in the bulk, surface and grain boundary is provided. We also give an example of the diffusion of helium in tungsten to illustrate the procedure, as well as the importance of the choice of interatomic potentials. MD simulations can provide intuitive insights into the atomic mechanisms of diffusion.

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

The Journal of Physical Chemistry B ◽

10.1021/jp905220k ◽

2009 ◽

Vol 113 (33) ◽

pp. 11463-11478 ◽

Cited By ~ 420

Author(s):

Oleg Borodin

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Force Field ◽

Polarizable Force Field ◽

Field Development ◽

Force Field Development ◽

Liquid Structure and the Ion-Ion Interactions of Ethylammonium Nitrate Ionic Liquid Studied by Large Angle X-Ray Scattering and Molecular Dynamics Simulations

Journal of Computer Chemistry Japan ◽

10.2477/jccj.h2013 ◽

2008 ◽

Vol 7 (4) ◽

pp. 125-134 ◽

Cited By ~ 82

Author(s):

Yasuhiro UMEBAYASHI ◽

Wan-Lin CHUNG ◽

Takushi MITSUGI ◽

Shuhei FUKUDA ◽

Munetaka TAKEUCHI ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Large Angle ◽

Liquid Structure ◽

X Ray ◽

Ion Interactions ◽

X Ray Scattering ◽

Ethylammonium Nitrate ◽

A theoretical study on mixtures of amino acid-based ionic liquids

10.1039/c7cp08533h ◽

2018 ◽

Vol 20 (15) ◽

pp. 10213-10223 ◽

Cited By ~ 5

Author(s):

Cesar Herrera ◽

Mert Atilhan ◽

Santiago Aparicio

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Ionic Liquids ◽

Amino Acid ◽

Theoretical Study ◽

Liquid Mixtures ◽

Microscopic Level ◽

Ionic liquid mixtures containing amino acid anions are studied at the microscopic level using molecular dynamics simulations.

When do defectless alkanethiol SAMs in ionic liquids become penetrable? A molecular dynamics study

10.1039/c5cp04566e ◽

2015 ◽

Vol 17 (47) ◽

pp. 31947-31955 ◽

Cited By ~ 10

Author(s):

Sergey A. Kislenko ◽

Victoria A. Nikitina ◽

Renat R. Nazmutdinov

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Ionic Liquids ◽

Room Temperature ◽

Room Temperature Ionic Liquid ◽

Self Assembled Monolayers ◽

Assembled Monolayers ◽

Self Assembled ◽

Molecular dynamics simulations were performed to address the permeability of defectless alkanethiol self-assembled monolayers (SAMs) on charged and uncharged Au(111) surfaces in 1-butyl-3-methylimidazolium ([bmim][BF4]) room-temperature ionic liquid (IL).

Liquid structure of N-butyl-N-methylpyrrolidinium bis-(trifluoromethanesulfonyl) amide ionic liquid studied by large angle X-ray scattering and molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2008.02.012 ◽

2008 ◽

Vol 143 (1) ◽

pp. 2-7 ◽

Cited By ~ 47

Author(s):

Shuhei Fukuda ◽

Munetaka Takeuchi ◽

Kenta Fujii ◽

Ryo Kanzaki ◽

Toshiyuki Takamuku ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Large Angle ◽

Liquid Structure ◽

X Ray ◽

X Ray Scattering ◽

Dynamics Simulations ◽

Ray Scattering

Heterogeneous dynamics of ionic liquids in confined films with varied film thickness

10.1039/c4cp02843k ◽

2014 ◽

Vol 16 (38) ◽

pp. 20731-20740 ◽

Cited By ~ 21

Author(s):

Yong-Lei Wang ◽

Zhong-Yuan Lu ◽

Aatto Laaksonen

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Ionic Liquids ◽

Film Thickness ◽

Dynamical Behavior ◽

Heterogeneous Dynamics ◽

Dynamical behavior and characteristics of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid (IL) in confined films with varied film thickness have been investigated using atomistic molecular dynamics simulations.

Understanding the charging dynamics of an ionic liquid electric double layer capacitor via molecular dynamics simulations

10.1039/c8cp07200k ◽

2019 ◽

Vol 21 (13) ◽

pp. 6790-6800 ◽

Cited By ~ 19

Author(s):

Chanwoo Noh ◽

YounJoon Jung

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Double Layer ◽

Electric Double Layer ◽

Md Simulations ◽

Electric Double Layer Capacitor ◽

Double Layer Capacitor ◽

Non Equilibrium Molecular Dynamics ◽

Dynamics Simulations ◽

Charging Dynamics

We investigate the charging phenomena of an electric double layer capacitor (EDLC) by conducting both equilibrium and non-equilibrium molecular dynamics (MD) simulations.

Investigation of the melting of ionic liquid [emim][PF6] confined inside carbon nanotubes using molecular dynamics simulations

RSC Advances ◽

10.1039/c4ra14747b ◽

2015 ◽

Vol 5 (5) ◽

pp. 3868-3874 ◽

Cited By ~ 23

Author(s):

Hamed Akbarzadeh ◽

Mohsen Abbaspour ◽

Sirous Salemi ◽

Somayeh Abdollahzadeh

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Ionic Liquid ◽

Ionic Liquids ◽

Pore Diameter ◽

The pore diameter and chirality of the CNTs have significant effects on the melting of the confined ionic liquids.

Surface Interaction of Ionic Liquids: Stabilization of Polyethylene Terephthalate-Degrading Enzymes in Solution

Molecules ◽

10.3390/molecules27010119 ◽

2021 ◽

Vol 27 (1) ◽

pp. 119

Author(s):

Zeenat Zara ◽

Deepti Mishra ◽

Saurabh Kumar Pandey ◽

Eva Csefalvay ◽

Fatemeh Fadaei ◽

...

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ionic Liquid ◽

Ionic Liquids ◽

Aqueous Solutions ◽

Polyethylene Terephthalate ◽

Pure Water ◽

Structure And Dynamics ◽

The effect of aqueous solutions of selected ionic liquids solutions on Ideonella sakaiensis PETase with bis(2-hydroxyethyl) terephthalate (BHET) substrate were studied by means of molecular dynamics simulations in order to identify the possible effect of ionic liquids on the structure and dynamics of enzymatic Polyethylene terephthalate (PET) hydrolysis. The use of specific ionic liquids can potentially enhance the enzymatic hydrolyses of PET where these ionic liquids are known to partially dissolve PET. The aqueous solution of cholinium phosphate were found to have the smallest effect of the structure of PETase, and its interaction with (BHET) as substrate was comparable to that with the pure water. Thus, the cholinium phosphate was identified as possible candidate as ionic liquid co-solvent to study the enzymatic hydrolyses of PET.