Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids II: DFT Analysis of the Interaction Mechanism

2015 ◽  
Vol 119 (33) ◽  
pp. 10616-10629 ◽  
Author(s):  
Gregorio García ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Ionic Liquids ◽  
Theoretical Study ◽  
Interaction Mechanism ◽  
C60 Fullerene

Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids

2014 ◽  
Vol 118 (38) ◽  
pp. 11330-11340 ◽  
Author(s):  
Gregorio García ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Ionic Liquids ◽  
Theoretical Study ◽  
C60 Fullerene

scholarly journals Hydroxyl Functionalized Pyridinium Ionic Liquids: Experimental and Theoretical Study on Physicochemical and Electrochemical Properties

2019 ◽  
Vol 7 ◽  
Author(s):  
Kallidanthiyil Chellappan Lethesh ◽  
Sigvart Evjen ◽  
Jaganathan Joshua Raj ◽  
Denis C. D. Roux ◽  
Vishwesh Venkatraman ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Electrochemical Properties ◽  
Theoretical Study

scholarly journals Imidazole-based ionic liquids as rheological modifiers of heavy crude oil: An experimental and theoretical study

AIP Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 035204
Author(s):  
Omar Martínez-Mora ◽  
Diana Campa-Guevara ◽  
Rocío Meza-Gordillo ◽  
Rodrigo Sánchez ◽  
Magali Salas-Reyes ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Crude Oil ◽  
Theoretical Study ◽  
Heavy Crude Oil ◽  
Heavy Crude

Strong electronic polarization of the C60 fullerene by imidazolium-based ionic liquids: accurate insights from Born–Oppenheimer molecular dynamic simulations

2015 ◽  
Vol 17 (24) ◽  
pp. 15739-15745 ◽  
Author(s):  
Vitaly V. Chaban ◽  
Eudes Eterno Fileti
Keyword(s):  
Ionic Liquids ◽  
Molecular Dynamic ◽  
High Surface ◽  
Surface Curvature ◽  
C60 Fullerene ◽  
Molecular Dynamic Simulations ◽  
Electronic Polarization ◽  
Dynamic Simulations ◽  
Carbon Carbon Bonds ◽  
Carbon Bonds

Fullerenes are known to be polarizable due to their strained carbon–carbon bonds and high surface curvature.

Theoretical Study of Amino Acid-Based Ionic Liquids Interacting with Carbon Nanosystems

2015 ◽  
Vol 119 (48) ◽  
pp. 27080-27094 ◽  
Author(s):  
Cesar Herrera ◽  
Rafael Alcalde ◽  
Gregorio García ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Ionic Liquids ◽  
Amino Acid ◽  
Theoretical Study

Difference in chemical bonding between lithium and sodium salts: influence of covalency on their solubility

2017 ◽  
Vol 19 (26) ◽  
pp. 17366-17372 ◽  
Author(s):  
Su Chen ◽  
Jun Ishii ◽  
Shunsuke Horiuchi ◽  
Masahiro Yoshizawa-Fujita ◽  
Ekaterina I Izgorodina
Keyword(s):  
Ionic Liquids ◽  
Chemical Bonding ◽  
Theoretical Study ◽  
Lithium Salts ◽  
Sodium Salts ◽  
The Difference

The current theoretical study explains the difference in solubility between lithium and sodium salts in ionic liquids due to increased covalency in lithium salts.

Theoretical Study on Hydrolytic Stability of Borohydride-Rich Hypergolic Ionic Liquids

2020 ◽  
Vol 124 (15) ◽  
pp. 2942-2950 ◽  
Author(s):  
Yunhe Jin ◽  
Yuantong Shi ◽  
Xiujuan Qi ◽  
Shi Huang ◽  
Qinghua Zhang
Keyword(s):  
Ionic Liquids ◽  
Theoretical Study ◽  
Hydrolytic Stability
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