Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm
Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm
Polymorphism in molecular crystals has important consequences for the control of materials properties and our understanding of crystallization. Computational methods, including crystal structure prediction, have provided important insight into polymorphism, but have usually been limited to assessing the relative energies of structures. We describe the implementation of the Monte Carlo threshold algorithm as a method to provide an estimate of the energy barriers separating crystal structures. By sampling the local energy minima accessible from multiple starting structures, the simulations yield a global picture of the crystal energy landscapes and provide valuable information on the depth of the energy minima associated with crystal structures. We present results from applying the threshold algorithm to four polymorphic organic molecular crystals, examine the influence of applying space group symmetry constraints during the simulations, and discuss the relationship between the structure of the energy landscape and the intermolecular interactions present in the crystals.
Yang, Shiyue
84a0b201-e9ff-4a05-9287-388e7a99eb49
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
28 July 2022
Yang, Shiyue
84a0b201-e9ff-4a05-9287-388e7a99eb49
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Yang, Shiyue and Day, Graeme M.
(2022)
Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm.
Communications Chemistry, 5 (1), [86].
(doi:10.1038/s42004-022-00705-4).
Abstract
Polymorphism in molecular crystals has important consequences for the control of materials properties and our understanding of crystallization. Computational methods, including crystal structure prediction, have provided important insight into polymorphism, but have usually been limited to assessing the relative energies of structures. We describe the implementation of the Monte Carlo threshold algorithm as a method to provide an estimate of the energy barriers separating crystal structures. By sampling the local energy minima accessible from multiple starting structures, the simulations yield a global picture of the crystal energy landscapes and provide valuable information on the depth of the energy minima associated with crystal structures. We present results from applying the threshold algorithm to four polymorphic organic molecular crystals, examine the influence of applying space group symmetry constraints during the simulations, and discuss the relationship between the structure of the energy landscape and the intermolecular interactions present in the crystals.
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s42004-022-00705-4
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Accepted/In Press date: 15 July 2022
e-pub ahead of print date: 28 July 2022
Published date: 28 July 2022
Additional Information:
Funding Information:
S.Y. acknowledges the financial support from the China Scholarship Council (No. 201706230229). We acknowledge the use of the IRIDIS High Performance Computing Facility, and associated support services at the University of Southampton.
Funding Information:
S.Y. acknowledges the financial support from the China Scholarship Council (No. 201706230229). We acknowledge the use of the IRIDIS High Performance Computing Facility, and associated support services at the University of Southampton.
Publisher Copyright:
© 2022, The Author(s).
Identifiers
Local EPrints ID: 468619
URI: http://eprints.soton.ac.uk/id/eprint/468619
ISSN: 2399-3669
PURE UUID: 1509e81a-72e6-475d-b055-b06db61ea459
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Date deposited: 18 Aug 2022 17:09
Last modified: 06 Jun 2024 01:50
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Author:
Shiyue Yang
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