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

Article

Wang, Q. X., Ng, T. Y., 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. https://doi.org/10.1080/15376490802540242
Article Title

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

ERA Journal ID36888
Article CategoryArticle
AuthorsWang, Q. X. (Author), Ng, T. Y. (Author), Li, Hua (Author) and Lam, K. Y. (Author)
Journal TitleMechanics of Advanced Materials and Structures
Journal Citation16 (1), pp. 1-11
Number of Pages11
Year2009
Place of PublicationUnited States
ISSN1075-9417
1537-6494
1537-6532
Digital Object Identifier (DOI)https://doi.org/10.1080/15376490802540242
Web Address (URL)https://www.tandfonline.com/doi/full/10.1080/15376490802540242
Abstract

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.

Keywordscomputational nano-science; multiscale simulation; meshless method; molecular dynamics; coupled length-scales; seamless coupling
ANZSRC Field of Research 2020401899. Nanotechnology not elsewhere classified
401706. Numerical modelling and mechanical characterisation
490303. Numerical solution of differential and integral equations
490105. Dynamical systems in applications
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Byline AffiliationsInstitute of High Performance Computing, Singapore
Nanyang Technological University, Singapore
Institution of OriginUniversity of Southern Queensland
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