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Prediction of the mechanical behaviour of crystalline solids

Shariare, Mohammad H.
; 
Leusen, Frank J.J.
; 
de Matas, Marcel
; 
York, Peter
; 
Anwar, Jamshed
Publication Date
2012
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Keywords
Acetaminophen, Chemistry, Albuterol, Anisotropy, Chromatography, Gas, Crystallization, Ibuprofen, Lactose, Particle size, Powders, Stress, Mechanical, Surface properties, Thermodynamics, REF 2014
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Peer-Reviewed
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Life Sciences Publications
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Abstract
PURPOSE: 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.
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http://hdl.handle.net/10454/6184
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Shariare, 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.
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https://doi.org/10.1007/s11095-011-0543-1
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