Aqueous solutions of binary ionic liquids: insight into structure, dynamics, and interface properties by molecular dynamics simulations and DFT methods

2020 ◽  
Vol 22 (47) ◽  
pp. 27882-27895
Author(s):  
Maryam Heydari Dokoohaki ◽  
Amin Reza Zolghadr ◽  
Mohammad Hadi Ghatee ◽  
Axel Klein
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Interface Properties ◽  
Dft Methods ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Insight Into

Molecular dynamics simulations and density functional theory calculations were carried out on the effect of water on the intermolecular interactions in three IL binary mixtures.

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...

scholarly journals In search of new reconstructions of (001) α-quartz surface: a first principles study

RSC Advances ◽  
2014 ◽  
Vol 4 (98) ◽  
pp. 55599-55603 ◽  
Author(s):  
Oleksandr I. Malyi ◽  
Vadym V. Kulish ◽  
Clas Persson
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Quartz Surface ◽  
Functional Theory ◽  
First Principles Study ◽  
Dynamics Simulations

Using Born–Oppenheimer molecular dynamics simulations and “static” density functional theory calculations, reconstructions of the (001) α-quartz surface are studied in detail.

Design of phosphorene/graphene heterojunctions for high and tunable interfacial thermal conductance

Nanoscale ◽  
2018 ◽  
Vol 10 (42) ◽  
pp. 19854-19862 ◽  
Author(s):  
Xiangjun Liu ◽  
Junfeng Gao ◽  
Gang Zhang ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Thermal Conductance ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Atomic Structures ◽  
Interfacial Thermal Conductance ◽  
Dynamics Simulations

Using density functional theory calculations and molecular dynamics simulations, we systematically explore various possible atomic structures of phosphorene/graphene in-plane heterojunctions and their effects on interfacial thermal conductance (ITC).

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