Pore size analysis of carbons with heterogeneous kernels from reactive molecular dynamics model and quenched solid density functional theory

Carbon ◽  
2021 ◽  
Author(s):  
S.M.P. Lucena ◽  
J.C.A. Oliveira ◽  
D.V. Gonçalves ◽  
P.F.G. Silvino ◽  
S. Dantas ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Pore Size ◽  
Density Functional ◽  
Size Analysis ◽  
Dynamics Model ◽  
Functional Theory ◽  
Reactive Molecular Dynamics ◽  
Solid Density ◽  
Pore Size Analysis

Quenched solid density functional theory and pore size analysis of micro-mesoporous carbons

Carbon ◽  
2009 ◽  
Vol 47 (7) ◽  
pp. 1617-1628 ◽  
Author(s):  
Alexander V. Neimark ◽  
Yangzheng Lin ◽  
Peter I. Ravikovitch ◽  
Matthias Thommes
Keyword(s):  
Density Functional Theory ◽  
Pore Size ◽  
Density Functional ◽  
Size Analysis ◽  
Mesoporous Carbons ◽  
Functional Theory ◽  
Solid Density ◽  
Pore Size Analysis

Pore Size Analysis of Activated Carbons from Argon and Nitrogen Porosimetry Using Density Functional Theory

Langmuir ◽  
2000 ◽  
Vol 16 (11) ◽  
pp. 5041-5050 ◽  
Author(s):  
Robert J. Dombrowski ◽  
Daniel R. Hyduke ◽  
Christian M. Lastoskie
Keyword(s):  
Density Functional Theory ◽  
Pore Size ◽  
Density Functional ◽  
Activated Carbons ◽  
Size Analysis ◽  
Functional Theory ◽  
Pore Size Analysis

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 Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

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