Determination of the elastic constants of oriented polycrystalline Ti3SiC2 via coherent inelastic neutron scattering and ab-initio Molecular Dynamics – Density Functional Theory calculations

2018 ◽  
Vol 551 ◽  
pp. 9-11 ◽  
Author(s):  
O. Kirstein ◽  
V. Gray ◽  
A.P.J. Stampfl ◽  
E.H. Kisi
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Density Functional Theory Calculations ◽  
Inelastic Neutron ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Oriented Polycrystalline

scholarly journals Solid wetting-layers in inorganic nano-reactors: the water in imogolite nanotube case

2020 ◽  
Vol 2 (5) ◽  
pp. 1869-1877 ◽  
Author(s):  
Geoffrey Monet ◽  
Erwan Paineau ◽  
Ziwei Chai ◽  
Mohamed S. Amara ◽  
Andrea Orecchini ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Neutron Scattering ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Original Structure ◽  
Functional Theory ◽  
Inner Surface ◽  
Wetting Layers

The discovery of an original structure of the water at the inner surface of inorganic aluminogermanate nanotubes and its specific dynamics are reported, based on density functional theory molecular dynamics and inelastic neutron scattering.

Inelastic Neutron Scattering and Density Functional Theory-Molecular Dynamics Study of Si Dynamics in Ti3 SiC2

2013 ◽  
Vol 97 (3) ◽  
pp. 916-922 ◽  
Author(s):  
Gordon J. Kearley ◽  
Veronica Gray ◽  
Daniel P. Riley ◽  
Oliver Kirstein ◽  
Ramzi Kutteh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Neutron Scattering ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Functional Theory

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.

scholarly journals Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers

2019 ◽  
Author(s):  
Rocco Peter Fornari ◽  
Piotr de Silva
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Lone Pair ◽  
Localized States ◽  
Ab Initio Molecular Dynamics ◽  
Coupling Mechanism ◽  
Functional Theory ◽  
Pi Interactions

Directly linked polyanthraquinones have relatively large electronic couplings between charge-localized states despite near-orthogonality of the monomer units. By using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations, we investigate this unusual coupling mechanism and show that this is due to strong lone pair-pi interactions, which are maximized around orthogonal conformations. We find that such materials are largely resilient to dynamic disorder and are promising for organic electronics applications.

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