Density Functional Computations and Molecular Dynamics Simulations of the Triethylammonium Triflate Protic Ionic Liquid

2017 ◽  
Vol 121 (50) ◽  
pp. 11410-11423 ◽  
Author(s):  
Juan F. Mora Cardozo ◽  
T. Burankova ◽  
J. P. Embs ◽  
A. Benedetto ◽  
P. Ballone
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Protic Ionic Liquid ◽  
Dynamics Simulations ◽  
Density Functional Computations

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.

scholarly journals Graphene–Ionic Liquid Interfacial Potential Drop from Density Functional Theory-Based Molecular Dynamics Simulations

2020 ◽  
Vol 124 (36) ◽  
pp. 19548-19555
Author(s):  
Heigo Ers ◽  
Meeri Lembinen ◽  
Maksim Mišin ◽  
Ari P. Seitsonen ◽  
Maxim V. Fedorov ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Potential Drop ◽  
Functional Theory ◽  
Interfacial Potential ◽  
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.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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