ICCM Conferences, The 13th International Conference on Computational Methods (ICCM2022)

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Multiresolution molecular mechanics: a generalized nonlocal Quasicontinuum framework
Qingcheng Yang, Albert C. To

Last modified: 2022-06-28

Abstract


This work presents a general mathmatical framework for the well-known nonlocal Quasicontinuum method, namely multiresolution molecular mechanics (MMM). The generalization is with respect to propose a novel summation rule SRMMM that is derived mathematically and consistently for general finite element type. The procedure for obtaining SRMMM is developed based on deriving and then fitting the atomic energy distribution within an finite element under the constraint of a given shape function. To validate the generalized framework, test problems including non-local harmonic and anharmonic models undergoing tensile, shear and bending deformations will be solved using linear, bilinear and quadratic elements, respectively. Results obtained using the proposed SRMMM is compared with Gauss-quadrature-like summation rule SRGQ for accuracy. Through error structure analyses, it is found that the proposed SRMMM outperforms SRGQ even when the latter employs more quadrature points than the former. In addition, SRMMM is consistently decomposed into bulk and surface summation rules SRB and SRS, with SRB for the bulk region and SRS to capture surface effects. Furthermore, the dynamics performance and adaptivity of MMM will also be discussed.


Keywords


Multiresolution Molecular Mechanics; Atomistic-to-Continuum Coupling; Multiscale Modeling; Quasicontinuum Method