Influences of the Anions on the Interaction Energy between Water and Ionic Liquids

2021 ◽  
Author(s):  
Chaolun Zheng ◽  
Ziyang Shen ◽  
Jian Zhou ◽  
Yong Pei ◽  
Bao Yang
Keyword(s):  
Ionic Liquids ◽  
Interaction Energy

Study on the relationship between the interaction energy and the melting point of amino acid cation based ionic liquids

2010 ◽  
Vol 942 (1-3) ◽  
pp. 19-25 ◽  
Author(s):  
Wei Li ◽  
Xinmin Wu ◽  
Chuansong Qi ◽  
Hua Rong ◽  
Liangfa Gong
Keyword(s):  
Ionic Liquids ◽  
Amino Acid ◽  
Melting Point ◽  
Interaction Energy ◽  
Acid Cation ◽  
The Relationship

scholarly journals Relationship between Melting Point and the Interaction Energy of Alkyl Imidazolium Tetrafluoroborate Ionic Liquids

2011 ◽  
Vol 27 (09) ◽  
pp. 2059-2064 ◽  
Author(s):  
LI Wei ◽  
◽  
QI Chuan-Song ◽  
WU Xin-Min ◽  
RONG Hua ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Melting Point ◽  
Interaction Energy

scholarly journals Influence of Tethered Ions on Electric Polarization and Electrorheological Property of Polymerized Ionic Liquids

Molecules ◽  
2020 ◽  
Vol 25 (12) ◽  
pp. 2896 ◽  
Author(s):  
Fang He ◽  
Bo Wang ◽  
Jia Zhao ◽  
Xiaopeng Zhao ◽  
Jianbo Yin
Keyword(s):  
Ionic Liquids ◽  
Ionic Conductivity ◽  
Interaction Energy ◽  
Interfacial Polarization ◽  
Material Design ◽  
Pair Interaction ◽  
Ion Pair ◽  
Structure Property ◽  
Pair Interaction Energy ◽  
Mobile Ions

Polymerized ionic liquids (PILs) show potential to be used as new water-free polyelectrolyte-based electrorheological (ER) material. To direct ER material design at the molecular level, unveiling structure-property relationships is essential. While a few studies compare the mobile ions in PILs there is still a limited understanding of how the structure of tethered counterions on backbone influences ER property. In this study, three PILs with same mobile anions but different tethered countercations (e.g., poly(dimethyldiallylammonium) P[DADMA]+, poly(benzylethyl) trimethylammonium P[VBTMA]+, and poly(1-ethyl-4-vinylimidazolium hexafluorophosphate) P[C2VIm]+) are prepared and the influence of tethered countercations on the ER property of PILs is investigated. It shows that among these PILs, P[DADMA]+ PILs have the strongest ER property and P[C2VIm]+ PILs have the weakest one. By combining dielectric spectra analysis with DFT calculation and activation energy measurement, it can clarify that the influence of tethered counterions on ER property is mainly associated with ion-pair interaction energy that is affecting ionic conductivity and interfacial polarization induced by ion motion. P[DADMA]+ has the smallest ion-pair interaction energy with mobile ions, which can result in the highest ionic conductivity and the fastest interfacial polarization rate for its strongest ER property.

scholarly journals Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5526
Author(s):  
Iván González-Veloso ◽  
Nádia M. Figueiredo ◽  
M. Natália D. S. Cordeiro
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Interaction Energy ◽  
Energy Decomposition ◽  
Polarizable Force Field ◽  
Decomposition Scheme ◽  
Magnetic Ionic Liquids ◽  
Optimal Separation ◽  
Set Up ◽  
Decomposition Schemes

This work aims at unravelling the interactions in magnetic ionic liquids (MILs) by applying Symmetry-Adapted Perturbation Theory (SAPT) calculations, as well as based on those to set-up a polarisable force field model for these liquids. The targeted MILs comprise two different cations, namely: 1-butyl-3-methylimidazolium ([Bmim]+) and 1-ethyl-3-methylimidazolium ([Emim]+), along with several metal halides anions such as [FeCl4]−, [FeBr4]−, [ZnCl3]− and [SnCl4]2− To begin with, DFT geometry optimisations of such MILs were performed, which in turn revealed that the metallic anions prefer to stay close to the region of the carbon atom between the nitrogen atoms in the imidazolium fragment. Then, a SAPT study was carried out to find the optimal separation of the monomers and the different contributions for their interaction energy. It was found that the main contribution to the interaction energy is the electrostatic interaction component, followed by the dispersion one in most of the cases. The SAPT results were compared with those obtained by employing the local energy decomposition scheme based on the DLPNO-CCSD(T) method, the latter showing slightly lower values for the interaction energy as well as an increase of the distance between the minima centres of mass. Finally, the calculated SAPT interaction energies were found to correlate well with the melting points experimentally measured for these MILs.

Ionic liquids: A buffer zone

Nature China ◽  
2007 ◽  
Author(s):  
Vikki Allen
Keyword(s):  
Ionic Liquids ◽  
Buffer Zone

Investigation of Various Ionic Liquids and Catalyst Materials for Lithium-Oxygen Batteries

2011 ◽  
pp. 110923034559006
Author(s):  
Arnd Garsuch ◽  
D. Michael Badine ◽  
Klaus Leitner ◽  
Luiz H. S. Gasparotto ◽  
Natalia Borisenko ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Lithium Oxygen Batteries
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