Theoretical Study of Ionic Liquid Clusters Catalytic Effect on the Fixation of CO2

2018 ◽  
Vol 58 (1) ◽  
pp. 34-43 ◽  
Author(s):  
Xin Tan ◽  
Xiaomin Liu ◽  
Xiaoqian Yao ◽  
Yaqin Zhang ◽  
Kun Jiang
Keyword(s):  
Ionic Liquid ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Liquid Clusters

scholarly journals The nature of interactions between [Cu2Cl3]−-based ionic liquid and thiophene – A theoretical study

2016 ◽  
Vol 20 (3) ◽  
pp. 303-306 ◽  
Author(s):  
Renqing Lü ◽  
Dong Liu ◽  
Yukun Lu ◽  
Shutao Wang
Keyword(s):  
Ionic Liquid ◽  
Theoretical Study

Experimental and theoretical study of carbohydrate–ionic liquid interactions

2015 ◽  
Vol 127 ◽  
pp. 316-324 ◽  
Author(s):  
El-Sayed R.E. Hassan ◽  
Fabrice Mutelet ◽  
Mohammed Bouroukba
Keyword(s):  
Ionic Liquid ◽  
Theoretical Study

scholarly journals Theoretical study on the thermal dissociation of FOX-7 promoted by NO2

2021 ◽  
Author(s):  
Shuhui Yin ◽  
Qiong Zhu ◽  
Jianyong Liu ◽  
Panwang Zhou
Keyword(s):  
Reaction Mechanism ◽  
Hot Spots ◽  
Quantum Chemical ◽  
High Performance ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Energetic Material ◽  
Thermal Dissociation ◽  
Bimolecular Reaction ◽  
Low Sensitivity

1,1-diamino-2,2-dinitroethene (FOX-7) is a novel energetic material with high performance and low sensitivity. In order to deeply understand the reaction mechanism in the initiation “hot spots” of FOX-7 and reveal the growth mechanism of these initiation “hot spots” in the explosion process, the detailed mechanisms of bimolecular reaction of NO2 and FOX-7, as well as the subsequent reactions have been investigated by the quantum chemical calculations. The mechanism of NO2 and FOX-7 bimolecular reaction and the catalytic effect of NO2 were revealed by three key dissociation paths. It is demonstrated that the NO2 molecule plays an important role in promoting the decomposition of the FOX-7 molecule, and the main exothermic pathways were the reactions between oxidizing intermediates (NO, NO2), and reducing intermediates (CO, NH3).

1-Alkyl-3-Methylimidazolium Cation Binding Preferences in Hexafluorophosphate Ionic Liquid Clusters Determined Using Competitive TCID Measurements and Theoretical Calculations

2021 ◽  
Author(s):  
Harrison A. Roy ◽  
Mary Rodgers
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Theoretical Calculations ◽  
Cation Binding ◽  
Macroscopic Properties ◽  
Liquid Clusters

Ionic liquids (ILs) exhibit unique properties that have led to their development and widespread use for a variety of applications. Development efforts have generally focused on achieving desired macroscopic properties...

Sign in / Sign up

Export Citation Format

Share Document