Using computational steering to explore the parameter space of stability in a suspension

M. Hecht, J.D.R. Harting

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    Abstract

    We simulate a suspension of model colloidal particles interacting via DLVO (Derjaguin, Landau, Vervey, Overbeek) potentials. The interaction potentials can be related to experimental conditions, defined by the pH-value, the salt concentration and the volume fraction of solid particles suspended in the acqueous solvent. Depending on these parameters, the system shows different structural properties, including cluster formation, a glass-like repulsive structure, or a stable suspension. To explore the parameter space many simulations are required. In order to reduce the computational effort and data storage requirements, we developed a steering approach to control a running simulation and to detect interesting transitions from one region in the configuration space to another. In this article we describe the implementation of the steering in the simulation program and illustrate its applicability by several example cases.
    Original languageEnglish
    Title of host publicationHigh Performance Computing in Science and Engineering '09
    EditorsW.E. Nagel, D.B. Kröner, M.M. Resch
    Place of PublicationBerlin
    PublisherSpringer
    Pages33-48
    Number of pages16
    ISBN (Print)978-3-642-04664-3
    DOIs
    Publication statusPublished - 2009

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