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Computational Techniques for Predicting Mechanical Properties of Organic Crystals: A Systematic Evaluation
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 c...
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Published in: | Molecular pharmaceutics 2019-04, Vol.16 (4), p.1732-1741 |
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Main Authors: | , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | 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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ISSN: | 1543-8384 1543-8392 |
DOI: | 10.1021/acs.molpharmaceut.9b00082 |