Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Prediction of the Mechanical Behaviour of Crystalline Solids
AU - Shariare, Mohammad Hossain
AU - Leusen, Frank J. J.
AU - de Matas, Marcel
AU - York, Peter
AU - Anwar, Jamshed
PY - 2012/1
Y1 - 2012/1
N2 - 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.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.
AB - 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.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.
KW - particle deformation
KW - molecular modelling
KW - PHASES
KW - mechanical properties
KW - inter-planar interaction energy
KW - slip plane
KW - POWDERS
KW - COMPACTION
KW - ORGANIC-CRYSTALS
KW - SIMULATIONS
KW - FORCE-FIELD
KW - MORPHOLOGY
KW - ATTACHMENT ENERGY
U2 - 10.1007/s11095-011-0543-1
DO - 10.1007/s11095-011-0543-1
M3 - Journal article
VL - 29
SP - 319
EP - 331
JO - Pharmaceutical Research
JF - Pharmaceutical Research
SN - 0724-8741
IS - 1
ER -