[N]pT Monte Carlo simulations of the cluster-crystal-forming penetrable sphere model.
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Certain models with purely repulsive pair interactions can form cluster crystals with multiply-occupied lattice sites. Simulating these models' equilibrium properties is, however, quite challenging. Here, we develop an expanded isothermal-isobaric [N]pT ensemble that surmounts this problem by allowing both particle number and lattice spacing to fluctuate. It is particularly efficient at high T, where particle insertion is facile. Using this expanded ensemble and thermodynamic integration, we solve the phase diagram of a prototypical cluster-crystal former, the penetrable sphere model, and compare the results with earlier theoretical predictions. At high temperatures and densities, the equilibrium occupancy n(c)(eq) of face-centered cubic crystal increases linearly. At low temperatures, although n(c)(eq) plateaus at integer values, the crystal behavior changes continuously with density. The previously ambiguous crossover around T ~ 0.1 is resolved.
Published Version (Please cite this version)10.1063/1.4723869
Publication InfoZhang, Kai; & Charbonneau, Patrick (2012). [N]pT Monte Carlo simulations of the cluster-crystal-forming penetrable sphere model. J Chem Phys, 136(21). pp. 214106. 10.1063/1.4723869. Retrieved from https://hdl.handle.net/10161/12601.
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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.
AssistantProfessor of Chemistry at Duke Kunshan University
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