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

2014 ◽  
Vol 16 (38) ◽  
pp. 20731-20740 ◽  
Author(s):  
Yong-Lei Wang ◽  
Zhong-Yuan Lu ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Film Thickness ◽  
Molecular Dynamics Simulations ◽  
Dynamical Behavior ◽  
Heterogeneous Dynamics ◽  
Dynamics Simulations

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.

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

2018 ◽  
Vol 20 (15) ◽  
pp. 10213-10223 ◽  
Author(s):  
Cesar Herrera ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Theoretical Study ◽  
Liquid Mixtures ◽  
Microscopic Level ◽  
Dynamics Simulations

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

2015 ◽  
Vol 17 (47) ◽  
pp. 31947-31955 ◽  
Author(s):  
Sergey A. Kislenko ◽  
Victoria A. Nikitina ◽  
Renat R. Nazmutdinov
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Dynamics Simulations

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).

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

RSC Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 3868-3874 ◽  
Author(s):  
Hamed Akbarzadeh ◽  
Mohsen Abbaspour ◽  
Sirous Salemi ◽  
Somayeh Abdollahzadeh
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Pore Diameter ◽  
Dynamics Simulations

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

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

Molecules ◽  
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 ◽  
Molecular Dynamics Simulations ◽  
Polyethylene Terephthalate ◽  
Pure Water ◽  
Structure And Dynamics ◽  
Dynamics Simulations

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.

Nanolubrication by ionic liquids: molecular dynamics simulations reveal an anomalous effective rheology

2015 ◽  
Vol 17 (35) ◽  
pp. 23226-23235 ◽  
Author(s):  
Nicolas Voeltzel ◽  
Andrew Giuliani ◽  
Nicolas Fillot ◽  
Philippe Vergne ◽  
Laurent Joly
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Iron Oxide ◽  
Molecular Dynamics Simulations ◽  
Oxide Surfaces ◽  
Thermal Slip ◽  
Dynamics Simulations

All-atom molecular dynamics simulations of an ionic liquid confined between iron oxide surfaces reveal an anomalous effective rheology induced by hydrodynamic and thermal slip at the walls.

Molecular dynamics simulations of the structure of the graphene–ionic liquid/alkali salt mixtures interface

2014 ◽  
Vol 16 (26) ◽  
pp. 13271-13278 ◽  
Author(s):  
Trinidad Méndez-Morales ◽  
Jesús Carrete ◽  
Martín Pérez-Rodríguez ◽  
Óscar Cabeza ◽  
Luis J. Gallego ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Potassium Salts ◽  
Alkali Salt ◽  
Salt Mixtures ◽  
Dynamics Simulations

Ionic liquids mixed with lithium or potassium salts are layered near charged and uncharged graphene.

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