AN ADAPTIVE COUPLING MOLECULAR DYNAMICS-SMOOTHED MOLECULAR DYNAMICS (MD- SMD) METHOD FOR NANOMECHANICS
NF He and Y Liu and X Zhang, M2D2015: PROCEEDINGS OF THE 6TH INTERNATIONAL CONFERENCE ON MECHANICS AND MATERIALS IN DESIGN, 2151-2152 (2015).
An effective molecular simulation method is proposed for nano-mechanics by adaptive coupling molecular dynamics (MD) method and smoothed molecular dynamics (SMD) method. MD is used for the region where atom disorders appear, and SMD region is used in the other regions. MD region can adaptively be enlarged or moved to incorporate the emergence and movement of atom disorders. A criterion based on the difference of MD force and SMD force is developed for adaptive process. The coupling between MD and SMD is simple and straightforward. No mesh size reduction is required near the interface, and a simple but effective scheme is proposed to eliminate possible reflection of phonons. A multiple time step algorithm is also employed. Numerical examples of wave propagation and nano-indentation validate the adaptive coupling MD-SMD method.
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