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

Alessio Alexiadis, Duncan A. Lockerby, Matthew K. Borg, Jason M. Reese

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article number091010
Number of pages6
JournalJournal of Heat Transfer
Volume137
Issue number9
DOIs
Publication statusPublished - Sep 2015

Keywords

  • microfluidics
  • nanofluidics
  • atomistic-continuum hybrid methods
  • molecular dynamics
  • computational fluid dynamics
  • heat transfer
  • GRAND-CANONICAL ENSEMBLE
  • MOLECULAR-DYNAMICS SIMULATIONS
  • MULTISCALE METHOD
  • HEAT-TRANSFER
  • NANO-FLOWS
  • FLUIDS

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