Conservation properties of the bridging domain method for coupled molecular/continuum dynamics

Abstract

Abstract 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.