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Rationalising crystal nucleation of organic molecules in solution using artificial neural networks

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dc.contributor.author Hjorth, Timothy
dc.contributor.author Svärd, Michael
dc.contributor.author Rasmuson, Åke C.
dc.date.accessioned 2019-02-13T10:10:40Z
dc.date.available 2019-02-13T10:10:40Z
dc.date.issued 2019
dc.identifier.uri http://hdl.handle.net/10344/7584
dc.description peer-reviewed en_US
dc.description.abstract In this study, the method of artificial neural networks (ANNs) is applied to analyse the effect of various solute, solvent, and solution properties on the difficulty of primary nucleation, without bias towards any particular nucleation theory. Sets of ANN models are developed and fitted to data for 36 binary systems of 9 organic solutes in 11 solvents, using Bayesian regularisation without early stopping and 6-fold cross validation. An initial model set with 21 input parameters is developed and analysed. A refined model set with 10 input parameters is then evaluated, with an overall improvement in accuracy. The results indicate partial qualitative consistency between the ANN models and the classical nucleation theory (CNT), with the nucleation difficulty increasing with an increase in mass transport resistance and a reduction in solubility. Notably, some parameters not included in CNT, including solute molecule bond rotational flexibility, the entropy of melting of the solute, and intermolecular interactions, also exhibit explanatory importance and significant qualitative effect relationships. A high entropy of melting and solute bond rotational flexibility increase the nucleation difficulty. Stronger solute–solute or solvent–solvent interactions are correlated with a facilitated nucleation, which is reasonable in the context of desolvation. A dissimilarity between solute and solvent hydrophobicities is connected with an easier nucleation. en_US
dc.language.iso eng en_US
dc.publisher Royal Society of Chemistry en_US
dc.relation.ispartofseries CrystEngComm;21, pp. 449-461
dc.relation.uri http://dx.doi.org/10.1039/c8ce01576g
dc.subject artificial neural networks (ANNs) en_US
dc.subject molecules en_US
dc.title Rationalising crystal nucleation of organic molecules in solution using artificial neural networks en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.identifier.doi 10.1039/c8ce01576g
dc.contributor.sponsor Swedish Research Council en_US
dc.relation.projectid 2015-5240 en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US


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