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dc.contributor.authorShariare, Mohammad H.*
dc.contributor.authorLeusen, Frank J.J.*
dc.contributor.authorde Matas, Marcel*
dc.contributor.authorYork, Peter*
dc.contributor.authorAnwar, Jamshed*
dc.date.accessioned2014-04-28T11:20:03Z
dc.date.available2014-04-28T11:20:03Z
dc.date.issued2012
dc.identifier.citationShariare, M. H., Leusen, F. J., de Matas, M., York, P., Anwar, J. (2012) Prediction of the mechanical behaviour of crystalline solids. Pharmaceutical Research, 29 (1), 319-331.
dc.identifier.urihttp://hdl.handle.net/10454/6184
dc.description.abstractPURPOSE: To explore the use of crystal inter-planar d-spacings and slip-plane interaction energies for predicting and characterising mechanical properties of crystalline solids. METHODS: Potential relationships were evaluated between mechanical properties and inter-planar d-spacing, inter-planar interaction energy, and dispersive surface energy as determined using inverse gas chromatography (IGC) for a set of pharmaceutical materials. Inter-planar interaction energies were determined by molecular modelling. RESULTS: General trends were observed between mechanical properties and the largest inter-planar d-spacing, inter-planar interaction energies, and IGC dispersive surface energy. A number of materials showed significant deviations from general trends. Weak correlations and outliers were rationalised. CONCLUSIONS: Results suggest that the highest d-spacing of a material could serve as a first-order indicator for ranking mechanical behaviour of pharmaceutical powders, but with some reservation. Inter-planar interaction energy normalised for surface area shows only a weak link with mechanical properties and does not appear to capture essential physics of deformation. A novel framework linking mechanical properties of crystals to the distinct quantities, slip-plane energy barrier and inter-planar interaction (detachment) energy is proposed.en
dc.relation.isreferencedbyhttp://dx.doi.org/10.1007/s11095-011-0543-1
dc.subjectAcetaminophen; Chemistry;
dc.subjectAlbuterol;
dc.subjectAnisotropy;
dc.subjectChromatography; Gas;
dc.subjectCrystallization;
dc.subjectIbuprofen;
dc.subjectLactose;
dc.subjectParticle size;
dc.subjectPowders;
dc.subjectStress; Mechanical
dc.subjectSurface properties;
dc.subjectThermodynamics
dc.subjectREF 2014
dc.titlePrediction of the mechanical behaviour of crystalline solids
dc.typeArticle


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