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

Preview	PDF (Accepted Version) Mai-Duy_Tran-Cong_Phan-Thien_CMES_2011_AV.pdf Download (119kB)
Preview	PDF (Documentation) ver_20234.pdf Download (340kB)

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.

Statistics for this ePrint Item

Item Type:	Article (Commonwealth Reporting Category C)
Refereed:	Yes
Item Status:	Live Archive
Additional Information:	Authors' Accepted Version deposited.
Faculty/School / Institute/Centre:	Historic - Faculty of Engineering and Surveying - Department of Mechanical and Mechatronic Engineering (Up to 30 Jun 2013)
Faculty/School / Institute/Centre:	Historic - Faculty of Engineering and Surveying - Department of Mechanical and Mechatronic Engineering (Up to 30 Jun 2013)
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 (2008):	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
Fields of Research (2020):	49 MATHEMATICAL SCIENCES > 4903 Numerical and computational mathematics > 490303 Numerical solution of differential and integral equations 40 ENGINEERING > 4012 Fluid mechanics and thermal engineering > 401204 Computational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics) 40 ENGINEERING > 4017 Mechanical engineering > 401706 Numerical modelling and mechanical characterisation
Socio-Economic Objectives (2008):	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:	https://doi.org/10.3970/cmes.2011.079.223
URI:	http://eprints.usq.edu.au/id/eprint/20234

Actions (login required)

Archive Repository Staff Only