title: Predicting crystal growth via a unified kinetic three-dimensional partition model.
abstract: Understanding and predicting crystal growth is fundamental to the control of functionality in modern materials. Despite investigations for more than one hundred years, it is only recently that the molecular intricacies of these processes have been revealed by scanning probe microscopy. To organize and understand this large amount of new information, new rules for crystal growth need to be developed and tested. However, because of the complexity and variety of different crystal systems, attempts to understand crystal growth in detail have so far relied on developing models that are usually applicable to only one system. Such models cannot be used to achieve the wide scope of understanding that is required to create a unified model across crystal types and crystal structures. Here we describe a general approach to understanding and, in theory, predicting the growth of a wide range of crystal types, including the incorporation of defect structures, by simultaneous molecular-scale simulation of crystal habit and surface topology using a unified kinetic three-dimensional partition model. This entails dividing the structure into 'natural tiles' or Voronoi polyhedra that are metastable and, consequently, temporally persistent. As such, these units are then suitable for re-construction of the crystal via a Monte Carlo algorithm. We demonstrate our approach by predicting the crystal growth of a diverse set of crystal types, including zeolites, metal-organic frameworks, calcite, urea and l-cystine.
authors.affiliation: Centre for Nanoporous Materials, School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, UK.
authors.forename: Michael W
authors.initials: MW
authors.lastname: Anderson
authors.affiliation: Centre for Nanoporous Materials, School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, UK.
authors.forename: James T
authors.initials: JT
authors.lastname: Gebbie-Rayet
authors.affiliation: Centre for Nanoporous Materials, School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, UK.
authors.forename: Adam R
authors.initials: AR
authors.lastname: Hill
authors.affiliation: Centre for Nanoporous Materials, School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, UK.
authors.forename: Nani
authors.initials: N
authors.lastname: Farida
authors.affiliation: Centre for Nanoporous Materials, School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, UK.
authors.forename: Martin P
authors.initials: MP
authors.lastname: Attfield
authors.affiliation: Centre for Nanoporous Materials, School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, UK.
authors.forename: Pablo
authors.initials: P
authors.lastname: Cubillas
authors.affiliation: Samara Center for Theoretical Materials Science (SCTMS), Samara University, Academician Pavlov Street 1, Samara 443011, Russia.|School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, China.
authors.forename: Vladislav A
authors.initials: VA
authors.lastname: Blatov
authors.affiliation: Samara Center for Theoretical Materials Science (SCTMS), Samara University, Academician Pavlov Street 1, Samara 443011, Russia.|Università degli Studi di Milano, Dipartimento di Chimica, Via Camillo Golgi 19, 20133 Milano, Italy.
authors.forename: Davide M
authors.initials: DM
authors.lastname: Proserpio
authors.affiliation: SINTEF Materials and Chemistry, PO Box 124, Blindern, 0314 Oslo, Norway.
authors.forename: Duncan
authors.initials: D
authors.lastname: Akporiaye
authors.affiliation: SINTEF Materials and Chemistry, PO Box 124, Blindern, 0314 Oslo, Norway.
authors.forename: Bjørnar
authors.initials: B
authors.lastname: Arstad
authors.affiliation: Curtin Institute for Computation, Department of Chemistry, Curtin University, GPO Box U1987, Perth, Western Australia 6845, Australia.
authors.forename: Julian D
authors.initials: JD
authors.lastname: Gale
mesh_terms: D000465:Algorithms; D002119:Calcium Carbonate / Q000737:chemistry; D003460:Crystallization; D003553:Cystine / Q000737:chemistry; D007700:Kinetics; D008956:Models, Chemical; D009010:Monte Carlo Method; D014508:Urea / Q000737:chemistry; D017641:Zeolites / Q000737:chemistry
chemical_list: D017641:Zeolites; D003553:Cystine; D014508:Urea; D002119:Calcium Carbonate