Ab Initio Materials Science and Engineering using the Molecular Dynamics Method for Total Energy Pseudopotential Calculations

1989 ◽  
Vol 4 (1-3) ◽  
pp. 79-94 ◽  
Author(s):  
M. C. Payne ◽  
E. Tarnow ◽  
P. D. Bristowe ◽  
J. D. Joannopoulos
Keyword(s):  
Molecular Dynamics ◽  
Total Energy ◽  
Ab Initio ◽  
Materials Science ◽  
Molecular Dynamics Method ◽  
Science And Engineering ◽  
Pseudopotential Calculations ◽  
Materials Science And Engineering ◽  
Dynamics Method

Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface

2008 ◽  
Vol 139 ◽  
pp. 23-28 ◽  
Author(s):  
Simone Giusepponi ◽  
Massimo Celino ◽  
Fabrizio Cleri ◽  
Amelia Montone
Keyword(s):  
Molecular Dynamics ◽  
Total Energy ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Level Structure ◽  
Atomic Level ◽  
Work Of Adhesion ◽  
Ab Initio Study ◽  
Dynamics Method ◽  
Good Agreement

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

An ab initio molecular dynamics method for cocrystal prediction: validation of the approach

CrystEngComm ◽  
2019 ◽  
Vol 21 (47) ◽  
pp. 7233-7248 ◽  
Author(s):  
Harsh Barua ◽  
Anilkumar Gunnam ◽  
Balvant Yadav ◽  
Ashwini Nangia ◽  
Nalini R. Shastri
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Experimental Results ◽  
Molecular Dynamics Method ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Method

Cocrystal formation prediction by ab initio molecular dynamics and validation based on the experimental results of 145 coformers for six drugs.

Sign in / Sign up

Export Citation Format

Share Document