Selective damping method for the weak‐Arlequin coupling of molecular dynamics and finite element method

Abstract

SUMMARYAn artificial damping force is introduced in the weak coupling between the molecular dynamics (MD) and finite element (FE) models, to reduce the reflection of the high‐frequency motion that cannot be transmitted from the MD domain to the FE domain. We take advantage of the orthogonal property of the decomposed velocity in the weak coupling method and apply the damping force only to the high‐frequency part, therefore minimizing its effect on the low‐frequency part, which can be transmitted into the FE domain. The effectiveness of the damping method will be demonstrated by 1D numerical examples with linear force field applied to the atomistic model. In addition, we emphasize the importance of using the Arlequin energy interpolation, which is usually ignored in the weak coupling literature. Non‐uniform rational basis spline functions have been used to interpolate the MD data for the weak coupling method, and the influence of changing the number and order of basis functions on the interpolation accuracy has been investigated numerically. For this work, we restrict our discussion to mechanical problems only, involving only mechanical energy terms (e.g., strain potential and kinetic energy). Copyright © 2013 John Wiley & Sons, Ltd.