Multiscale simulation of coupled length-scales via meshless method and molecular dynamics

Wang, Q. X. ORCID: and Ng, T. Y. and Li, Hua and Lam, K. Y. (2009) Multiscale simulation of coupled length-scales via meshless method and molecular dynamics. Mechanics of Advanced Materials and Structures, 16 (1). pp. 1-11. ISSN 1537-6494


A novel numerical approach employing a meshless technique with molecular dynamics is proposed for coupled length-scale simulations spanning continuum to atomistic regions. In this multiscale simulation, the meshless Element-Free Galerkin (EFG) method is employed in the continuum region, and in the atomistic region, molecular dynamics (MD) is used for refined level simulation. This is the first instance whereby this meshless technique has been deployed for continuum/MD multiscale analysis. Another contribution of this work is the development of a handshaking algorithm, under the coupled EFG/MD framework, for the compatibility of both displacements and stresses on the interface region between the continuum and atomistic regions. This seamless coupling of the continuum to statistical mechanics is validated by several numerical examples, and the developed source codes were found to be robust and efficient in the implementation.

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Item Type: Article (Commonwealth Reporting Category C)
Refereed: Yes
Item Status: Live Archive
Additional Information: Files associated with this item cannot be displayed due to copyright restrictions.
Faculty/School / Institute/Centre: No Faculty
Faculty/School / Institute/Centre: No Faculty
Date Deposited: 13 Apr 2022 04:28
Last Modified: 13 Apr 2022 04:28
Uncontrolled Keywords: computational nano-science; multiscale simulation; meshless method; molecular dynamics; coupled length-scales; seamless coupling
Fields of Research (2020): 40 ENGINEERING > 4018 Nanotechnology > 401899 Nanotechnology not elsewhere classified
40 ENGINEERING > 4017 Mechanical engineering > 401706 Numerical modelling and mechanical characterisation
49 MATHEMATICAL SCIENCES > 4903 Numerical and computational mathematics > 490303 Numerical solution of differential and integral equations
49 MATHEMATICAL SCIENCES > 4901 Applied mathematics > 490105 Dynamical systems in applications
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