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Prediction of the Mechanical Behaviour of Crystalline Solids

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Prediction of the Mechanical Behaviour of Crystalline Solids. / Shariare, Mohammad Hossain; Leusen, Frank J. J.; de Matas, Marcel et al.
In: Pharmaceutical Research, Vol. 29, No. 1, 01.2012, p. 319-331.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Shariare, MH, Leusen, FJJ, de Matas, M, York, P & Anwar, J 2012, 'Prediction of the Mechanical Behaviour of Crystalline Solids', Pharmaceutical Research, vol. 29, no. 1, pp. 319-331. https://doi.org/10.1007/s11095-011-0543-1

APA

Shariare, M. H., Leusen, F. J. J., de Matas, M., York, P., & Anwar, J. (2012). Prediction of the Mechanical Behaviour of Crystalline Solids. Pharmaceutical Research, 29(1), 319-331. https://doi.org/10.1007/s11095-011-0543-1

Vancouver

Shariare MH, Leusen FJJ, de Matas M, York P, Anwar J. Prediction of the Mechanical Behaviour of Crystalline Solids. Pharmaceutical Research. 2012 Jan;29(1):319-331. doi: 10.1007/s11095-011-0543-1

Author

Shariare, Mohammad Hossain ; Leusen, Frank J. J. ; de Matas, Marcel et al. / Prediction of the Mechanical Behaviour of Crystalline Solids. In: Pharmaceutical Research. 2012 ; Vol. 29, No. 1. pp. 319-331.

Bibtex

@article{a9fef0d4f6ad442da985c5abac4b6e13,
title = "Prediction of the Mechanical Behaviour of Crystalline Solids",
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.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.",
keywords = "particle deformation, molecular modelling, PHASES, mechanical properties, inter-planar interaction energy, slip plane, POWDERS, COMPACTION, ORGANIC-CRYSTALS, SIMULATIONS, FORCE-FIELD, MORPHOLOGY, ATTACHMENT ENERGY",
author = "Shariare, {Mohammad Hossain} and Leusen, {Frank J. J.} and {de Matas}, Marcel and Peter York and Jamshed Anwar",
year = "2012",
month = jan,
doi = "10.1007/s11095-011-0543-1",
language = "English",
volume = "29",
pages = "319--331",
journal = "Pharmaceutical Research",
issn = "0724-8741",
publisher = "Springer New York",
number = "1",

}

RIS

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 -