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Multiresolution Molecular Mechanics: Dynamics
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DOI：10.1016/j.cma.2014.02.007.png)
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Abstract
En 中文
A new static concurrent atomistic/continuum coupling method under the Multiresolution Molecular Mechanics (MMM) framework has been presented in the first part of this paper (Yang et al., 2013 [28]). The present paper presents the dynamic coupling method under the MMM framework called the Multiresolution Molecular Dynamics (MMD) method. First, the derivation of the governing MMD equations from a Hamiltonian that approximates the energy of the original system of atoms under the MMM framework is presented. The method is then tested numerically with these four problems: (i) 1-D wave propagation; (ii) 2-D wave propagation; (iii) 2-D crack propagation; and (iv) modal analysis. Numerical results obtained from MMD compare favorably with the true solutions obtained through full-atomistic simulations, even without any special handshake zone design to eliminate spurious wave reflections. A convergence study is run through the modal analysis of a 2-D beam. Overall, the proposed method demonstrates very good accuracy and convergence in numerical tests. (c) 2014 Elsevier B.V. All rights reserved.
Keywords:
Multiscale modeling
Interface compatibility
Molecular dynamics
Atomistic/continuum method
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