Molecular Dynamics Simulations of the Structural and Thermodynamic Properties of Imidazolium-Based Ionic Liquid Mixtures

2011 ◽  
Vol 115 (38) ◽  
pp. 11170-11182 ◽  
Author(s):  
T. Méndez-Morales ◽  
J. Carrete ◽  
O. Cabeza ◽  
L. J. Gallego ◽  
L. M. Varela
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Thermodynamic Properties ◽  
Molecular Dynamics Simulations ◽  
Liquid Mixtures ◽  
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.

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.

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.

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.

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