[N]pT ensemble and finite-size-scaling study of the critical isostructural transition in the generalized exponential model of index 4.
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 articlePermalink
https://hdl.handle.net/10161/12607Published Version (Please cite this version)
10.1103/PhysRevE.86.042501Publication 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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Show full item recordScholars@Duke
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.

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