The Improvement of Generalized Particle Method for Nano-Materials Molecular Dynamics Simulation

Zhen Qing Wang; Zeng Jie Yang; Yong Jun Wang

doi:10.4028/www.scientific.net/AMR.97-101.2159

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 97-101The Improvement of Generalized Particle Method for...

The Improvement of Generalized Particle Method for Nano-Materials Molecular Dynamics Simulation

Abstract:

A generalized particle molecular dynamics simulation (GP) method has been proposed by J. Fan to solve the multi-scale problems in nano-materials. Although the method has attractive features, its acceleration equivalency hypothesis doesn’t meet the actual situation. In this paper an improved GP method is proposed. It assumes that the potential energy of generalized particles is equal to the potential energy of corresponding atomic groups in nano-materials. The parameters of improved GP method rest with the atomic structural details and corresponding atomic potential energy function. And by using open-source molecular simulation software DL-POLY, an example to compare the MD and the improved GP methods has been proposed, in which the Improved GP method presents sufficient accuracy

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Periodical:

Advanced Materials Research (Volumes 97-101)

Pages:

2159-2162

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.97-101.2159

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Online since:

March 2010

Authors:

Zhen Qing Wang, Zeng Jie Yang, Yong Jun Wang

Keywords:

Generalized Particle, Molecular Simulation, Multi-Scale, Nanomaterial

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