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Applications of DL_POLY to modelling of mesoscopic particulate systems
- 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...
- Subjects :
- Physics
Mesoscopic physics
General Chemical Engineering
Dissipative particle dynamics
Dynamics (mechanics)
General Chemistry
Molecular systems
Dissipation
Condensed Matter Physics
Discrete element method
Molecular dynamics
Modeling and Simulation
Particle
General Materials Science
Statistical physics
Information Systems
Subjects
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