A hybrid molecular continuum method using point wise coupling

Nikolaos Asproulis, Marco Kalweit, Dimitris Drikakis

Research output: Contribution to journalArticle

61 Citations (Scopus)

Abstract

Over the past decade, advances in micro and nanofluidics, have influenced a range of areas spanning from chemistry to semiconductor design. The phenomena observed at micro- and nano-scales are characterised by their inherent multiscale nature. Accurate numerical modelling of these phenomena is the cornerstone to enhance the applicability of micro and nanofluidics in the industrial environment. In this paper a novel multiscale approach, in the hybrid continuum-molecular framework, is presented. In this approach molecular models are employed as refinement for calculating data required by the continuum solver. The method has been applied to a number of test cases including Couette flows with slip boundary conditions, Couette flows with roughness and Poiseuille flows of polymeric fluids.
Original languageEnglish
Pages (from-to)85-92
Number of pages8
JournalAdvances in Engineering Software
Volume46
Issue number1
Early online date13 Nov 2010
DOIs
Publication statusPublished - 30 Apr 2012

Keywords

  • hybrid atomistic-continuum methods
  • multiscale modelling
  • slip boundary condition
  • nanofluidics
  • molecular dynamics
  • point wise coupling
  • molecular roughness

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