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.

Simultaneous CO2 and SO2 capture by using ionic liquids: a theoretical approach

2017 ◽  
Vol 19 (7) ◽  
pp. 5411-5422 ◽  
Author(s):  
Gregorio García ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Theoretical Approach ◽  
Density Functional ◽  
Dft Methods ◽  
Functional Theory ◽  
Acidic Gases ◽  
So2 Capture ◽  
Mechanism Of Interaction

Density functional theory (DFT) methods were used to analyze the mechanism of interaction between acidic gases and ionic liquids based on the 1-ethyl-3-methylimidazolium cation coupled with five different anions.

scholarly journals A density functional theory study of the adsorption of uracil on the Au(100) surface

2011 ◽  
Vol 467 (2131) ◽  
pp. 1959-1969 ◽  
Author(s):  
Simona Irrera ◽  
Nora H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Rational Design ◽  
Molecular Level ◽  
Gold Surface ◽  
Functional Theory ◽  
Enol Tautomer ◽  
Experimental Findings ◽  
Adsorbate Structure ◽  
Insight Into

We have used plane-wave density functional theory methods to explore the adsorption modes and configurations of uracil molecules on a gold surface to gain insight into the rational design of surface functionalization. We have investigated at the molecular level, the interactions of the RNA pyrimidine base uracil molecule isolated on the single crystal (100) surface of the gold substrate to determine the structure of uracil and orientation. Our calculations have shown that the most stable adsorbate structure is the enol tautomer of uracil, which adsorbs flat onto the gold surface through one of its carbonyl atoms. This configuration, which is compatible with previous experimental findings, is thermodynamically preferred over the adsorbed keto structure by approximately 0.23 eV (22.2 kJ mol −1 ).

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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