A particle-continuum hybrid framework for transport phenomena and chemical reactions in multicomponent systems at the micro and nanoscale

Abstract

The particle-continuum hybrid Laplacian method is extended as a framework for modeling all transport phenomena in fluids at the micro and nanoscale including multicomponent mass transfer and chemical reactions. The method is explained, and the micro-to-macro and macro-to-micro coupling steps are discussed. Two techniques for noise reduction (namely, the bonsai box (BB) and the seamless strategy) are discussed. Comparisons with benchmark full-molecular dynamics (MD) cases for micro and nano thermal and reacting flows show excellent agreement and good computational efficiency