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.

Molecular Dynamic Simulations of Ionic Liquids at Graphite Surface

2009 ◽  
Vol 114 (2) ◽  
pp. 990-995 ◽  
Author(s):  
Shu Wang ◽  
Shu Li ◽  
Zhen Cao ◽  
Tianying Yan
Keyword(s):  
Ionic Liquids ◽  
Molecular Dynamic ◽  
Graphite Surface ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

scholarly journals Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

2021 ◽  
Vol 125 (5) ◽  
pp. 1487-1502
Author(s):  
Stephan Mohr ◽  
Felix Hoevelmann ◽  
Jonathan Wylde ◽  
Natascha Schelero ◽  
Juan Sarria ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Gas Hydrate ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations
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