scholarly journals Molecular origin of high free energy barriers for alkali metal ion transfer through ionic liquid–graphene electrode interfaces

2016 ◽  
Vol 18 (2) ◽  
pp. 1302-1310 ◽  
Author(s):  
Vladislav Ivaništšev ◽  
Trinidad Méndez-Morales ◽  
Ruth M. Lynden-Bell ◽  
Oscar Cabeza ◽  
Luis J. Gallego ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Metal Ion ◽  
Ion Transfer ◽  
Charged Surfaces ◽  
Ion Interactions ◽  
Molecular Origin ◽  
Dynamics Simulations

We study mechanisms of solvent-mediated ion interactions with charged surfaces in ionic liquids by molecular dynamics simulations, in an attempt to reveal the main trends that determine ion–electrode interactions in ionic liquids.

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).

Aqueous ionic liquids and their influence on peptide conformations: denaturation and dehydration mechanisms

2017 ◽  
Vol 19 (31) ◽  
pp. 20430-20440 ◽  
Author(s):  
Diddo Diddens ◽  
Volker Lesch ◽  
Andreas Heuer ◽  
Jens Smiatek
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Peptide Conformations ◽  
Dynamics Simulations

The influence of different aqueous ionic liquids on peptide conformations is studied by a combination of atomistic molecular dynamics simulations, Kirkwood–Buff theory and free energy calculations.

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.

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.

scholarly journals Permeabilities of CO2, H2S and CH4 through Choline-Based Ionic Liquids: Atomistic-Scale Simulations

Molecules ◽  
2019 ◽  
Vol 24 (10) ◽  
pp. 2014 ◽  
Author(s):  
Abdukarem Amhamed ◽  
Mert Atilhan ◽  
Golibjon Berdiyorov
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Diffusion Rate ◽  
The Other ◽  
Permeability Coefficients ◽  
Gas Molecules ◽  
Dynamics Simulations ◽  
And Diffusion

Molecular dynamics simulations are used to study the transport of CO 2 , H 2 S and CH 4 molecules across environmentally friendly choline-benzoate and choline-lactate ionic liquids (ILs). The permeability coefficients of the considered molecules are calculated using the free energy and diffusion rate profiles. Both systems show the largest resistance to CH 4 , whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO 2 /CH 4 and H 2 S/CH 4 selectivity was estimated to be more than 10 4 and 10 5 , respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.

Sign in / Sign up

Export Citation Format

Share Document