NSU Research Contributions
Title : Towards a rapid method for predicting the mechanical behaviour of active pharmaceutical ingredients
Authors : Mohammad Hossain Shariare & Frank J. J. Leusen & Marcel de Matas & Peter York & Jamshed Anwar
Abstract : 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, interplanar 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, interplanar 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.
|Journal :||Volume :||Year : 2011||Issue :|
|Pages :||City : Nottingham, UK (University of Nottingham)||Edition :||Editors :|
|Publisher : Academy of Pharmaceutical Sciences, UK||ISBN :||Book :||Chapter :|
|Proceeding Title : APS Materials by design conference||Institution :||Issuer :||Number :|