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Conservation properties of the bridging domain method for coupled molecular/continuum dynamics
Author(s) -
Xu Mei,
Belytschko Ted
Publication year - 2008
Publication title -
international journal for numerical methods in engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.421
H-Index - 168
eISSN - 1097-0207
pISSN - 0029-5981
DOI - 10.1002/nme.2323
Subject(s) - bridging (networking) , molecular dynamics , statistical physics , classical mechanics , physics , computer science , quantum mechanics , computer network
An overlaid domain decomposition method, called the bridging domain method, for the coupled simulation of molecular/continuum systems is analyzed. In this method, compatibility between the atomistic and the continuum subdomains is enforced by Lagrange multipliers. Two forms are considered: (1) a consistent constraint form, which employs the exact non‐diagonal Lagrange multiplier equations and thus enforces compatibility exactly, but is computationally demanding and (2) a diagonalized constraint form, which is computationally more efficient. It is shown that the consistent constraint form conserves linear momentum, angular momentum and energy. The diagonalized constraint form dissipates energy. The diagonalized form is shown to be more effective in suppressing spurious reflections at the interface. Copyright © 2008 John Wiley & Sons, Ltd.