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首页> 外文期刊>Crystal growth & design >Computer-aided solvent selection for improving the morphology of needle-like crystals: A case study of 2,6-dihydroxybenzoic acid
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Computer-aided solvent selection for improving the morphology of needle-like crystals: A case study of 2,6-dihydroxybenzoic acid

机译：计算机辅助溶剂选择以改善针状晶体的形态：以2,6-二羟基苯甲酸为例

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摘要

We developed a computer-aided rational solvent selection procedure for improving the morphology of needle-like crystals and applied it to 2,6-dihydroxybenzoic acid (DHB) form 2 crystals. In our procedure, a simple morphology prediction model, the Bravais-Friedel-Donnay-Harker (BFDH) model, was first applied to identify the needle tips and the major faces parallel to the needle direction (the surrounding faces). After that, a more sophisticated model, the modified attachment energy (MAE) model which incorporates solvent effects, was applied to the needle tips and the surrounding faces to estimate the aspect ratios of the DHB crystals obtained from various single solvents. Identifying the key interactions between chemical groups on solvent molecules and chemical groups on different crystal faces via analysis of molecular dynamics trajectories and using MAE values for mixed solvents, we were able to propose a specific solvent mixture for improving morphology. Specifically, our computer-aided solvent selection procedure suggested that a mixture of toluene and diethylether (mole ratio 4:1) should give DHB crystals with the smallest aspect ratios. We then successfully confirmed this experimentally by slurry aging experiments. DHB crystals aged in the mixture mentioned above exhibit significantly reduced aspect ratios. The solvent selection procedure developed in this work goes significantly beyond trial and error and has the potential to aid in the rational selection of solvents for improving the morphology of other needle-like organic crystals.
机译：我们开发了一种计算机辅助的合理溶剂选择程序，以改善针状晶体的形态，并将其应用于2,6-二羟基苯甲酸（DHB）2型晶体。在我们的程序中，首先应用了简单的形态预测模型Bravais-Friedel-Donnay-Harker（BFDH）模型来识别针尖和与针方向平行的主面（周围面）。之后，将一个更复杂的模型，即结合了溶剂效应的修正附着能（MAE）模型应用于针尖和周围表面，以估算从各种单一溶剂获得的DHB晶体的长宽比。通过分析分子动力学轨迹并使用混合溶剂的MAE值来确定溶剂分子上的化学基团与不同晶面上的化学基团之间的关键相互作用，我们能够提出一种特定的溶剂混合物来改善形态。具体来说，我们的计算机辅助溶剂选择程序建议，甲苯和二乙醚的混合物（摩尔比4：1）应使DHB晶体的长径比最小。然后，我们通过浆液老化实验成功地证实了这一点。在上述混合物中老化的DHB晶体的纵横比大大降低。在这项工作中开发的溶剂选择程序远远超出了反复试验，并且有可能有助于合理选择溶剂以改善其他针状有机晶体的形态。

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