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    [N]pT ensemble and finite-size-scaling study of the critical isostructural transition in the generalized exponential model of index 4.

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    Date
    2012-10
    Authors
    Charbonneau, Patrick
    Zhang, K
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    Abstract
    First-order transitions of system where both lattice site occupancy and lattice spacing fluctuate, such as cluster crystals, cannot be efficiently studied by traditional simulation methods, which necessarily fix one of these two degrees of freedom. The difficulty, however, can be surmounted by the generalized [N]pT ensemble [J. Chem. Phys. 136, 214106 (2012)]. Here we show that histogram reweighting and the [N]pT ensemble can be used to study an isostructural transition between cluster crystals of different occupancy in the generalized exponential model of index 4 (GEM-4). Extending this scheme to finite-size scaling studies also allows us to accurately determine the critical point parameters and to verify that it belongs to the Ising universality class.
    Type
    Journal article
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    https://hdl.handle.net/10161/12607
    Published Version (Please cite this version)
    10.1103/PhysRevE.86.042501
    Publication Info
    Charbonneau, Patrick; & Zhang, K (2012). [N]pT ensemble and finite-size-scaling study of the critical isostructural transition in the generalized exponential model of index 4. Phys Rev E Stat Nonlin Soft Matter Phys, 86(4 Pt 1). pp. 042501. 10.1103/PhysRevE.86.042501. Retrieved from https://hdl.handle.net/10161/12607.
    This is constructed from limited available data and may be imprecise. To cite this article, please review & use the official citation provided by the journal.
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    Scholars@Duke

    Charbonneau

    Patrick Charbonneau

    Associate Professor of Chemistry
    Professor Charbonneau studies soft matter. His work combines theory and simulation to understand the glass problem, protein crystallization, microphase formation, and colloidal assembly in external fields.
    Open Access

    Articles written by Duke faculty are made available through the campus open access policy. For more information see: Duke Open Access Policy

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