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Prediction of the Mechanical Behaviour of Crystalline Solids
- Source :
- Pharmaceutical Research. 29:319-331
- Publication Year :
- 2011
- Publisher :
- Springer Science and Business Media LLC, 2011.
-
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. 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. 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. 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.
- Subjects :
- Chromatography, Gas
Surface Properties
Pharmaceutical Science
Thermodynamics
Ibuprofen
Lactose
law.invention
Stress (mechanics)
Crystal
law
Inverse gas chromatography
Albuterol
Pharmacology (medical)
Particle Size
Crystallization
Anisotropy
Acetaminophen
Pharmacology
Organic Chemistry
Interaction energy
Surface energy
Crystallography
Molecular Medicine
Stress, Mechanical
Powders
Deformation (engineering)
Biotechnology
Subjects
Details
- ISSN :
- 1573904X and 07248741
- Volume :
- 29
- Database :
- OpenAIRE
- Journal :
- Pharmaceutical Research
- Accession number :
- edsair.doi.dedup.....302861c4a0b5fb24ff88467ff45419d3