[N]pT Monte Carlo simulations of the cluster-crystal-forming penetrable sphere model

被引:16
作者
Zhang, Kai [1 ]
Charbonneau, Patrick [1 ,2 ]
机构
[1] Duke Univ, Dept Chem, Durham, NC 27708 USA
[2] Duke Univ, Dept Phys, Durham, NC 27708 USA
基金
美国国家科学基金会;
关键词
PHASE-TRANSITIONS; COMPUTER-SIMULATION; SOFT MATTER; FREE-ENERGY; FLUID; MIXTURES; ENSEMBLE; PARTICLE;
D O I
10.1063/1.4723869
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 similar to 0.1 is resolved. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4723869]
引用
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页数:11
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