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Modeling Crystal Shape of Polar Organic Materials: Applications to Amino Acids

机译：极性有机材料的晶体形状建模：在氨基酸中的应用

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摘要

Models for predicting the shape of organic crystals use geometrical rules and intermolecular interaction energies between the building blocks of the crystal but often ignore the environment in which the crystal grows. The resulting shapes predicted by these models may differ from the actual grown shapes since shape can be influenced by the solvent, impurities, and additional external factors. We present a model to predict the shape of polar organic materials crystallized from solution. The model is based on a Burton, Cabrera, and Frank Growth mechanism and accounts for the solute-solvent interactions at the interface. Using this model, we have successfully predicted the shape of amino acids crystallized from solution. Amino acids were chosen as model compounds not only because they are biologically important but also because they are small organic molecules that exhibit various functional groups and have strong electrostatic interactions. Their modeling raised fundamental issues discussed in this article, including the description of charge density, determination of growth unit, selection of a force field, and estimation of crystal-solution interfacial free energy. The shape of α-glycine, when grown from the vapor and from aqueous solution, was predicted and compared with actual growth shapes and with predictions by others. The shape of L-alanine, when grown from aqueous solution, was predicted and compared with the experimental growth shape.
机译：预测有机晶体形状的模型使用了几何规则和晶体构件之间的分子间相互作用能，但常常忽略了晶体生长的环境。这些模型预测的最终形状可能与实际生长的形状有所不同，因为形状可能会受到溶剂，杂质和其他外部因素的影响。我们提出了一个模型来预测从溶液中结晶出来的极性有机材料的形状。该模型基于伯顿（Burton），卡布雷拉（Cabrera）和弗兰克（Frank）增长机制，并说明了界面处的溶质-溶剂相互作用。使用该模型，我们已经成功地预测了从溶液中结晶出来的氨基酸的形状。选择氨基酸作为模型化合物，不仅因为它们在生物学上很重要，而且因为它们是具有各种官能团并具有强静电相互作用的有机小分子。他们的建模提出了本文讨论的基本问题，包括电荷密度的描述，生长单位的确定，力场的选择以及晶体溶液界面自由能的估计。当从蒸汽和水溶液中生长时，可以预测到α-甘氨酸的形状，并将其与实际的生长形状以及其他人的预测进行比较。当从水溶液中生长时，可以预测L-丙氨酸的形状，并将其与实验生长形状进行比较。

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