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.

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.

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

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.

scholarly journals TiCl4 Dissolved in Ionic Liquid Mixtures from Аb Initio Molecular Dynamics Simulations

Molecules ◽  
2020 ◽  
Vol 26 (1) ◽  
pp. 79
Author(s):  
Lars Esser ◽  
Roberto Macchieraldo ◽  
Roman Elfgen ◽  
Melanie Sieland ◽  
Bernd Michael Smarsly ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Interaction Network ◽  
Liquid Mixtures ◽  
Distribution Functions ◽  
Ab Initio Molecular Dynamics ◽  
Complex Interactions ◽  
Dynamics Simulations ◽  
Anion Interaction

To gain a deeper understanding of the TiCl4 solvation effects in multi-component ionic liquids, we performed ab initio molecular dynamics simulations of 1-butyl-3-methylimidazolium [C4C1Im]+, tetrafluoroborate [BF4]−, chloride [Cl]− both with and without water and titanium tetrachloride TiCl4. Complex interactions between cations and anions are observed in all investigated systems. By further addition of water and TiCl4 this complex interaction network is extended. Observations of the radial distribution functions and number integrals show that water and TiCl4 not only compete with each other to interact mainly with [Cl]−, which strongly influences the cation-[BF4]− interaction, but also interact with each other, which leads to the fact that in certain systems the cation-anion interaction is enhanced. Further investigations of the Voronoi polyhedra analysis have demonstrated that water has a greater impact on the nanosegregated system than TiCl4 which is also due to the fact of the shear amount of water relative to all other components and its higher mobility compared to TiCl4. Overall, the polar network of the IL mixture collapses by including water and TiCl4. In the case of [Cl]− chloride enters the water continuum, while [BF4]− remains largely unaffected, which deeply affects the interaction of the ionic liquid (IL) network.

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.

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