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Lattice-switching Monte Carlo method for crystals of flexible molecules

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Bridgwater, Sally and Quigley, David (2014) Lattice-switching Monte Carlo method for crystals of flexible molecules. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Volume 90 (Number 6). Article number 063313. doi:10.1103/PhysRevE.90.063313

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Official URL: http://dx.doi.org/10.1103/PhysRevE.90.063313

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Abstract

We discuss implementation of the lattice-switching Monte Carlo method (LSMC) as a binary sampling between two synchronized Markov chains exploring separated minima in the potential energy landscape. When expressed in this fashion, the generalization to more complex crystals is straightforward. We extend the LSMC method to a flexible model of linear alkanes, incorporating bond length and angle constraints. Within this model, we accurately locate a transition between two polymorphs of n-butane with increasing density, and suggest this as a benchmark problem for other free-energy methods.

Item Type: Journal Article
Subjects: Q Science > QA Mathematics
Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software
Divisions: Faculty of Science > Physics
Faculty of Science > Centre for Scientific Computing
Library of Congress Subject Headings (LCSH): Lattice theory, Monte Carlo method, Markov processes
Journal or Publication Title: Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)
Publisher: American Physical Society
ISSN: 1539-3755
Official Date: 19 December 2014
Dates:
DateEvent
19 December 2014Published
17 September 2014Submitted
Volume: Volume 90
Number: Number 6
Article Number: Article number 063313
DOI: 10.1103/PhysRevE.90.063313
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access
Funder: Engineering and Physical Sciences Research Council (EPSRC)
Grant number: EP/H00341X/1 (EPSRC), EP/K000128/1 (EPSRC)

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