[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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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.
Published Version (Please cite this version)10.1103/PhysRevE.86.042501
Publication InfoCharbonneau, Patrick; & Zhang, Kai (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). 10.1103/PhysRevE.86.042501. Retrieved from https://hdl.handle.net/10161/17097.
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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.