DOI: 10.1063/1.4767529. Crystal-structure prediction via the Floppy-Box Monte Carlo algorithm: Method and application to hard (non)convex particles

Crystal-structure prediction via the Floppy-Box Monte Carlo algorithm: Method and application to hard (non)convex particles

10.1063/1.4767529

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In this paper, we describe the way to set up the floppy-box Monte Carlo (FBMC) method [L. Filion, M. Marechal, B. van Oorschot, D. Pelt, F. Smallenburg, and M. Dijkstra, Phys. Rev. Lett. 103, 188302 (2009)10.1103/PhysRevLett.103.188302] to predict crystal-structure candidates for colloidal particles. The algorithm is explained in detail to ensure that it can be straightforwardly implemented on the basis of this text. The handling of hard-particle interactions in the FBMC algorithm is given special attention, as (soft) short-range and semi-long-range interactions can be treated in an analogous way. We also discuss two types of algorithms for checking for overlaps between polyhedra, the method of separating axes and a triangular-tessellation based technique. These can be combined with the FBMC method to enable crystal-structure prediction for systems composed of highly shape-anisotropic particles. Moreover, we present the results for the dense crystal structures predicted using the FBMC method for 159 (non)convex faceted particles, on which the findings in [J. de Graaf, R. van Roij, and M. Dijkstra, Phys. Rev. Lett. 107, 155501 (2011)10.1103/PhysRevLett.107.155501] were based. Finally, we comment on the process of crystal-structure prediction itself and the choices that can be made in these simulations.

Bibliography

de Graaf, J., Filion, L., Marechal, M., van Roij, R., & Dijkstra, M. (2012). Crystal-structure prediction via the Floppy-Box Monte Carlo algorithm: Method and application to hard (non)convex particles. The Journal of Chemical Physics, 137(21).

Authors 5

Joost de Graaf (first)
Laura Filion (additional)
Matthieu Marechal (additional)
René van Roij (additional)
Marjolein Dijkstra (additional)

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See supplementary material at http://dx.doi.org/10.1063/1.4767529 for a database (REPOSITORY.zip) containing crystal structures for 159 (non)convex polyhedral particles and a document visualizing the associated unit cells (unit_cells.pdf).
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Dates

Type	When
Created	12 years, 9 months ago (Dec. 4, 2012, 4:01 a.m.)
Deposited	2 years, 2 months ago (June 25, 2023, 4:39 p.m.)
Indexed	1 month, 1 week ago (July 30, 2025, 6:59 a.m.)
Issued	12 years, 9 months ago (Dec. 3, 2012)
Published	12 years, 9 months ago (Dec. 3, 2012)
Published Online	12 years, 9 months ago (Dec. 3, 2012)
Published Print	12 years, 8 months ago (Dec. 7, 2012)

Funders 0

None

BibTeX

@article{de_Graaf_2012, title={Crystal-structure prediction via the Floppy-Box Monte Carlo algorithm: Method and application to hard (non)convex particles}, volume={137}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4767529}, DOI={10.1063/1.4767529}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={de Graaf, Joost and Filion, Laura and Marechal, Matthieu and van Roij, René and Dijkstra, Marjolein}, year={2012}, month=dec }

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