An Atomistic-Continuum Hybrid Approach for Modelling Transport Phenomena at the Micro- and Nano-Scale

In this work, the atomistic-continuum hybrid model called the Laplacian method is introduced as a framework for modeling transport phenomena at the micro and nano-scale. The method is explained and the micro-to-macro and macro-to-micro coupling steps discussed. Three techniques for noise reduction (namely the bonsai box, the seamless strategy and the continuum estimation) are discussed. Comparison with benchmark full-MD cases shows very accurate results.Copyright © 2013 by ASME