Research

Accurate simulation estimates of phase behavior in ternary mixtures with prescribed composition


Reference:

Wilding, N. B., 2011. Accurate simulation estimates of phase behavior in ternary mixtures with prescribed composition. Journal of Statistical Physics, 144 (3), pp. 652-662.

Related documents:

[img]
Preview
PDF (Wilding_JSP_2011_144_3_652.pdf) - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
Download (1052kB) | Preview

    Official URL:

    http://dx.doi.org/10.1007/s10955-011-0250-7

    Abstract

    This paper describes an isobaric semi-grand canonical ensemble Monte Carlo scheme for the accurate study of phase behavior in ternary fluid mixtures under the experimentally relevant conditions of prescribed pressure, temperature and overall composition. It is shown how to tune the relative chemical potentials of the individual components to target some requisite overall composition and how, in regions of phase coexistence, to extract accurate estimates for the compositions and phase fractions of individual coexisting phases. These estimates have finite-size errors that are exponentially small in the system size even when the phase fraction of one phase is vanishingly small, as occurs at the coexistence boundary. The method is illustrated by tracking a path through the composition space of a model ternary Lennard-Jones mixture.

    Details

    Item Type Articles
    CreatorsWilding, N. B.
    DOI10.1007/s10955-011-0250-7
    Uncontrolled Keywordsfluid mixtures, monte carlo simulation methods, phase behavior
    DepartmentsFaculty of Science > Physics
    Publisher StatementWilding_JSP_2011_144_3_652.pdf: The original publication is available at www.springerlink.com
    RefereedYes
    StatusPublished
    ID Code25815

    Export

    Actions (login required)

    View Item

    Document Downloads

    More statistics for this item...