Structure and Transport Properties of Lithium-Doped Aprotic and Protic Ionic Liquid Electrolytes: Insights from Molecular Dynamics Simulations

2019 ◽  
Vol 123 (26) ◽  
pp. 5588-5600 ◽  
Author(s):  
Amir Taghavi Nasrabadi ◽  
Venkat Ganesan
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Protic Ionic Liquid ◽  
Liquid Electrolytes ◽  
Dynamics Simulations

Molecular-level insights into the structures, dynamics, and hydrogen bonds of ethylammonium nitrate protic ionic liquid at the liquid–vacuum interface

2020 ◽  
Vol 22 (24) ◽  
pp. 13780-13789
Author(s):  
Qin Huang ◽  
Yiping Huang ◽  
Yi Luo ◽  
Li Li ◽  
Guobing Zhou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Hydrogen Bonds ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Mutual Relationship ◽  
Protic Ionic Liquid ◽  
Vacuum Interface ◽  
Ethylammonium Nitrate ◽  
Dynamics Simulations

Molecular dynamics simulations have been used to systematically explore the structures, dynamics, and hydrogen bonds of ethylammonium nitrate (EAN) protic ionic liquid and their mutual relationship at the liquid–vacuum interface.

Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes

2018 ◽  
Vol 122 (46) ◽  
pp. 10535-10547 ◽  
Author(s):  
Promit Ray ◽  
Andrea Balducci ◽  
Barbara Kirchner
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Liquid Electrolytes ◽  
Dynamics Simulations

Molecular dynamics simulations of mixtures of protic and aprotic ionic liquids

2016 ◽  
Vol 18 (34) ◽  
pp. 23932-23943 ◽  
Author(s):  
Borja Docampo-Álvarez ◽  
Víctor Gómez-González ◽  
Trinidad Méndez-Morales ◽  
Julio R. Rodríguez ◽  
Elena López-Lago ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electrical Conductivity ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Conductivity Measurements ◽  
Protic Ionic Liquid ◽  
Dynamics Simulations ◽  
Experimental Density

Molecular dynamics simulations of mixtures of the protic ionic liquid EAN and the aprotic [EMIM][BF4] are reported and the results are compared with experimental density and electrical conductivity measurements.

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