Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling

Meisam Pourali, Simone Meloni, Francesco Magaletti, Ali Maghari, Carlo Massimo Casciola, Giovanni Ciccotti

    Research output: Contribution to journalArticlepeer-review

    Abstract

    We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non-uniform density profile. Results match quite well as long as the lengthscale of density nonuniformities are greater than the molecular scale (∼10 times the molecular size). In presence of molecular scale features some of the continuum fields (e.g., density and momentum) are in good agreement with atomistic counterparts, but are smoother. On the contrary, other fields, such as the temperature field, present very large difference with respect to reference (atomistic) ones. This is due to the limited accuracy of some of the empirical relations used in continuum models, the equation of state of the fluid in the present example.

    Original languageEnglish
    Article number154107
    JournalJournal of Chemical Physics
    Volume141
    Issue number15
    DOIs
    Publication statusPublished - 20 Oct 2014

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