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Applications of DL_POLY to modelling of mesoscopic particulate systems

Authors :
James A. Elliott
Mark Benedict
Meenakshi Dutt
Source :
Molecular Simulation. 32:1113-1121
Publication Year :
2006
Publisher :
Informa UK Limited, 2006.

Abstract

The molecular dynamics package DL_POLY has at its heart a number of versatile and efficient dynamics algorithms that can readily be adapted to extend the application of this code well beyond the time and length scales typically associated with atomistic simulations. In order to achieve this, it is necessary to substitute the appropriate interparticle potentials and forces in place of the default functional forms in DL_POLY, which are mainly suitable for molecular systems. To facilitate this, it may be required to incorporate additional factors, into the simulation, such as velocity-dependent dissipation effects (friction), rotational degrees of freedom and non-spherosymmetric forces. In this paper, we will discuss some of the practical details of implementing these changes to DL_POLY (version 2) together with applications of discrete particle dynamics methods, such as dissipative particle dynamics (DPD) and granular dynamics (GD) (also known as the discrete or distinct element method, DEM) to particle pac...

Details

ISSN :
10290435 and 08927022
Volume :
32
Database :
OpenAIRE
Journal :
Molecular Simulation
Accession number :
edsair.doi...........97a91d3c87b12d51fe091f083db0f623
Full Text :
https://doi.org/10.1080/08927020600978846