Molecular dynamics simulation of the structure and interfacial free energy barriers of mixtures of ionic liquids and divalent salts near a graphene wall

2017 ◽  
Vol 19 (1) ◽  
pp. 846-853 ◽  
Author(s):  
Víctor Gómez-González ◽  
Borja Docampo-Álvarez ◽  
Trinidad Méndez-Morales ◽  
Oscar Cabeza ◽  
Vladislav B. Ivaništšev ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Interfacial Free Energy ◽  
Dynamics Simulation ◽  
Energy Barriers ◽  
Divalent Salts

A molecular dynamics study of graphene-confined mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIm][BF4]) with Mg[BF4]2 is reported.

scholarly journals Free Energy Profile of APOBEC3G Protein Calculated by a Molecular Dynamics Simulation

Biology ◽  
2012 ◽  
Vol 1 (2) ◽  
pp. 245-259
Author(s):  
Yoshifumi Fukunishi ◽  
Saki Hongo ◽  
Masami Lintuluoto ◽  
Hiroshi Matsuo
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Energy Profile ◽  
Free Energy Profile

Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids

2016 ◽  
Vol 120 (2) ◽  
pp. 1013-1024 ◽  
Author(s):  
Georgios Kritikos ◽  
Niki Vergadou ◽  
Ioannis G. Economou
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation
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