A multiscale transport model for Lennard-Jones binary mixtures based on interfacial friction

Ravi Bhadauria, N. R. Aluru

Research output: Contribution to journalArticlepeer-review


We propose a one-dimensional isothermal hydrodynamic transport model for non-reacting binary mixtures in slit shaped nanochannels. The coupled species momentum equations contain viscous dissipation and interspecies friction term of Maxwell-Stefan form. Species partial viscosity variations in the confinement are modeled using the van der Waals one fluid approximation and the local average density method. Species specific macroscopic friction coefficient based Robin boundary conditions are provided to capture the species wall slip effects. The value of this friction coefficient is computed using a species specific generalized Langevin formulation. Gravity driven flow of methane-hydrogen and methane-argon mixtures confined between graphene slit shaped nanochannels are considered as examples. The proposed model yields good quantitative agreement with the velocity profiles obtained from the non-equilibrium molecular dynamics simulations. The mixtures considered are observed to behave as single species pseudo fluid, with the interfacial friction displaying linear dependence on molar composition of the mixture. The results also indicate that the different species have different slip lengths, which remain unchanged with the channel width.

Original languageEnglish (US)
Article number074115
JournalJournal of Chemical Physics
Issue number7
StatePublished - Aug 21 2016

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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