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.

The properties of residual water molecules in ionic liquids: a comparison between direct and inverse Kirkwood–Buff approaches

2017 ◽  
Vol 19 (29) ◽  
pp. 18924-18937 ◽  
Author(s):  
Takeshi Kobayashi ◽  
Joshua E. S. J. Reid ◽  
Seishi Shimizu ◽  
Maria Fyta ◽  
Jens Smiatek
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Liquid Mixtures ◽  
Water Molecules ◽  
Residual Water ◽  
Dynamics Simulations

Atomistic molecular dynamics simulations of aqueous ionic liquid mixtures were performed in order to compare the resulting Kirkwood–Buff integrals with experimental data and the corresponding integrals derived by an inverse Kirkwood–Buff approach.

Nanostructural Organization in Acetonitrile/Ionic Liquid Mixtures: Molecular Dynamics Simulations and Optical Kerr Effect Spectroscopy

ChemPhysChem ◽  
2012 ◽  
Vol 13 (7) ◽  
pp. 1687-1700 ◽  
Author(s):  
Fehmi Bardak ◽  
Dong Xiao ◽  
Larry G. Hines ◽  
Pillhun Son ◽  
Richard A. Bartsch ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Kerr Effect ◽  
Liquid Mixtures ◽  
Optical Kerr Effect ◽  
Dynamics Simulations ◽  
Nanostructural Organization

Quantum Mechanical and Molecular Dynamics Simulations of Dual-Amino-Acid Ionic Liquids for CO2 Capture

2016 ◽  
Vol 120 (49) ◽  
pp. 27734-27745 ◽  
Author(s):  
Abdul Rajjak Shaikh ◽  
Hamed Karkhanechi ◽  
Eiji Kamio ◽  
Tomohisa Yoshioka ◽  
Hideto Matsuyama
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Co2 Capture ◽  
Quantum Mechanical ◽  
Dynamics Simulations

scholarly journals Determining the composition of the vacuum–liquid interface in ionic-liquid mixtures

2018 ◽  
Vol 206 ◽  
pp. 497-522 ◽  
Author(s):  
E. J. Smoll ◽  
M. A. Tesa-Serrate ◽  
S. M. Purcell ◽  
L. D’Andrea ◽  
D. W. Bruce ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Liquid Mixtures ◽  
Liquid Interface ◽  
Liquid Interfaces ◽  
Dynamics Simulations

The vacuum–liquid interfaces of a number of ionic-liquid mixtures have been investigated using a combination of RAS-LIF, selected surface tension measurements, and 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).

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.

Molecular mechanism of CO2 absorption in phosphonium amino acid ionic liquid

RSC Advances ◽  
2016 ◽  
Vol 6 (60) ◽  
pp. 55438-55443 ◽  
Author(s):  
Prabhat Prakash ◽  
Arun Venkatnathan
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Time Scale ◽  
Co2 Absorption ◽  
Preferential Interaction ◽  
Dynamics Simulations ◽  
Amino Acid Ionic Liquid

The time-scale and site preferential interaction of CO2 absorption in tetra-butylphosphonium lysinate amino acid ionic liquid is examined using molecular dynamics simulations.

Sign in / Sign up

Export Citation Format

Share Document