Application of Density Functional Theory and Vibrational Spectroscopy Toward the Rational Design of Ionic Liquids

2007 ◽  
Vol 111 (2) ◽  
pp. 352-370 ◽  
Author(s):  
Sergey A. Katsyuba ◽  
Elena E. Zvereva ◽  
Ana Vidiš ◽  
Paul J. Dyson
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Rational Design ◽  
Functional Theory

scholarly journals A density functional theory insight towards the rational design of ionic liquids for SO2 capture

2015 ◽  
Vol 17 (20) ◽  
pp. 13559-13574 ◽  
Author(s):  
Gregorio García ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Density Functional ◽  
Rational Design ◽  
Molecular Level ◽  
Gas Solubility ◽  
Functional Theory ◽  
So2 Capture

A systematic density functional theory (DFT) analysis has been carried out to obtain information at the molecular level on those factors related to efficient SO2 capture by ionic liquids. A set of 55 ionic liquids, for which high gas solubility is expected, has been selected.

scholarly journals Thermal Stability and Decomposition Kinetics of 1-Alkyl-2,3-Dimethylimidazolium Nitrate Ionic Liquids: TGA and DFT Study

Materials ◽  
2021 ◽  
Vol 14 (10) ◽  
pp. 2560
Author(s):  
Jianwen Meng ◽  
Yong Pan ◽  
Fan Yang ◽  
Yanjun Wang ◽  
Zhongyu Zheng ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Density Functional Theory ◽  
Ionic Liquids ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Nitrogen Atmosphere ◽  
Decomposition Kinetics ◽  
Heating Rates ◽  
Functional Theory ◽  
Kinetics Of

The thermal stability and decomposition kinetics analysis of 1-alkyl-2,3-dimethylimidazole nitrate ionic liquids with different alkyl chains (ethyl, butyl, hexyl, octyl and decyl) were investigated by using isothermal and nonisothermal thermogravimetric analysis combined with thermoanalytical kinetics calculations (Kissinger, Friedman and Flynn-Wall-Ozawa) and density functional theory (DFT) calculations. Isothermal experiments were performed in a nitrogen atmosphere at 240, 250, 260 and 270 °C. In addition, the nonisothermal experiments were carried out in nitrogen and air atmospheres from 30 to 600 °C with heating rates of 5, 10, 15, 20 and 25 °C/min. The results of two heating modes, three activation energy calculations and density functional theory calculations consistently showed that the thermal stability of 1-alkyl-2,3-dimethylimidazolium nitrate ionic liquids decreases with the increasing length of the alkyl chain of the substituent on the cation, and then the thermal hazard increases. This study could provide some guidance for the safety design and use of imidazolium nitrate ionic liquids for engineering.

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