Computational Techniques for Predicting Mechanical Properties of Organic Crystals: A Systematic Evaluation.
Mol Pharm
; 16(4): 1732-1741, 2019 04 01.
Article
em En
| MEDLINE
| ID: mdl-30835128
ABSTRACT
Understanding of the structure-mechanical properties relationship in organic crystals can potentially facilitate the design of crystals with desired mechanical properties through crystal engineering. To understand and predict crystal mechanical properties, including tableting behavior, a number of computational methods have been developed to analyze crystal structure. These include visualization, attachment energy calculation, topological analysis, energy framework, and elasticity tensor calculation. However, different methods often lead to conflicting predictions. There is a need for a computational tool kit for predicting crystal mechanical properties from crystal structures. Using α-oxalic acid anhydrous (OAA) and dihydrate (OAD) as a model system, we have systematically compared their predictive accuracy of the mechanical properties, experimentally determined using powder compaction and nanoindentation. We have found that crystal plasticity can be accurately predicted based on energy framework combined with topological analysis and DFT calculated elasticity tensor. Although very useful in characterizing crystal packing features, structure visualization, topology analysis, and attachment energy calculations alone are insufficient for accurately identifying the slip planes and predicting mechanical properties and tableting behavior of organic crystals.
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Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Pós
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Química Farmacêutica
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Ácido Oxálico
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Composição de Medicamentos
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Química Computacional
Tipo de estudo:
Evaluation_studies
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Prognostic_studies
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Risk_factors_studies
Idioma:
En
Ano de publicação:
2019
Tipo de documento:
Article