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

dc.contributor.author

Zhang, Kai

dc.contributor.author

Charbonneau, Patrick

dc.coverage.spatial

United States

dc.date.accessioned

2016-08-03T13:51:40Z

dc.date.issued

2012-06-07

dc.description.abstract

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.

dc.identifier

http://www.ncbi.nlm.nih.gov/pubmed/22697529

dc.identifier.eissn

1089-7690

dc.identifier.uri

https://hdl.handle.net/10161/12601

dc.language

eng

dc.publisher

AIP Publishing

dc.relation.ispartof

J Chem Phys

dc.relation.isversionof

10.1063/1.4723869

dc.title

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

dc.type

Journal article

duke.contributor.orcid

Charbonneau, Patrick|0000-0001-7174-0821

pubs.author-url

http://www.ncbi.nlm.nih.gov/pubmed/22697529

pubs.begin-page

214106

pubs.issue

21

pubs.organisational-group

Chemistry

pubs.organisational-group

Duke

pubs.organisational-group

Physics

pubs.organisational-group

Trinity College of Arts & Sciences

pubs.publication-status

Published

pubs.volume

136

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