Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Muraledharan Shyama ◽  
Senthilkumar Lakshmipathi
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Ir Spectra ◽  
Density Functional ◽  
Functional Theory

Noncovalent interactions underlying binary mixtures of amino acid based ionic liquids: insights from theory

2017 ◽  
Vol 19 (43) ◽  
pp. 29561-29582 ◽  
Author(s):  
Soniya S. Rao ◽  
Libero J. Bartolotti ◽  
Shridhar P. Gejji
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Glutamic Acid ◽  
Aspartic Acid ◽  
Binary Mixtures ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Functional Theory ◽  
Dicarboxylic Amino Acid

Mixtures of ionic liquids formed by blending a common 1-methyl-3-butylimidazolium [Bmim] cation with the dicarboxylic amino acid anions viz., aspartic acid [Asp], asparagine [Asn], glutamic acid [Glu], and glutamine [Gln], have been investigated by employing dispersion corrected density functional theory.

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.

scholarly journals Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids

Soft Matter ◽  
2014 ◽  
Vol 10 (18) ◽  
pp. 3229 ◽  
Author(s):  
Martin Turesson ◽  
Ryan Szparaga ◽  
Ke Ma ◽  
Clifford E. Woodward ◽  
Jan Forsman
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Density Functional ◽  
Coarse Grained ◽  
Functional Theory ◽  
Coarse Grained Model

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

2017 ◽  
Vol 19 (3) ◽  
pp. 1896-1908 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Jahanshahi ◽  
M. Darvish Ganji ◽  
M. H. Kiani
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Amino Acid ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Studies ◽  
Functional Theory ◽  
Zwitterionic Form ◽  
Hexagonal Sheets

In the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of density functional theory (DFT) calculations.

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