A numerical technique based on integrated RBFs for the system evolution in molecular dynamics

Mai-Duy, N. and Tran-Cong, T. and Phan-Thien, N. (2011) A numerical technique based on integrated RBFs for the system evolution in molecular dynamics. CMES: Computer Modeling in Engineering and Sciences, 79 (4). pp. 223-236. ISSN 1526-1492

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Abstract

This paper presents a new numerical technique for solving the evolution equations in molecular dynamics (MD). The variation of the MD system is represented by radial-basis-function (RBF) equations which are constructed using integrated multiquadric basis functions and point collocation. The proposed technique requires the evaluation of forces once per time step. Several examples are given to demonstrate the attractiveness of the present implementation.


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Item Type: Article (Commonwealth Reporting Category C)
Refereed: Yes
Item Status: Live Archive
Additional Information: Authors' Accepted Version deposited.
Depositing User: Dr Nam Mai-Duy
Faculty / Department / School: Historic - Faculty of Engineering and Surveying - Department of Mechanical and Mechatronic Engineering
Date Deposited: 29 Jan 2012 03:13
Last Modified: 26 Aug 2014 04:12
Uncontrolled Keywords: molecular dynamics; time evolution equation; numerical solver; radial basis functions
Fields of Research (FOR2008): 01 Mathematical Sciences > 0103 Numerical and Computational Mathematics > 010302 Numerical Solution of Differential and Integral Equations
09 Engineering > 0915 Interdisciplinary Engineering > 091501 Computational Fluid Dynamics
09 Engineering > 0913 Mechanical Engineering > 091307 Numerical Modelling and Mechanical Characterisation
Socio-Economic Objective (SEO2008): E Expanding Knowledge > 97 Expanding Knowledge > 970109 Expanding Knowledge in Engineering
E Expanding Knowledge > 97 Expanding Knowledge > 970101 Expanding Knowledge in the Mathematical Sciences
Identification Number or DOI: doi: 10.3970/cmes.2011.079.223
URI: http://eprints.usq.edu.au/id/eprint/20234

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