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Ab initio模拟从溶液中重新生长青的分子晶体

Huanyu Zhou¹, Giuseppe Mallia¹, Nicholas M Harrison¹

¹Department of Chemistry and Institute for Molecular Science and Engineering, Imperial College London, White City Campus, 80 Wood Lane, London, W12 0BZ, UK. huanyu.zhou20@imperial.ac.uk.

Materials horizons

|May 14, 2025

概括

密度函数理论与有效的屏幕介质-参考交互站点模型 (DFT/ESM-RISM) 成功地模拟了对醇晶体的再生. 动力因素,如结合和硬质阻碍,显著影响晶体形态,提供新的控制策略.

科学领域:

材料科学材料科学材料科学
计算化学的计算化学
晶体学晶体学是指结晶学.

背景情况:

分子晶体形态是由热力学稳定性和生长动力学决定的,受分子间相互作用的影响.
这些因素的准确建模在传统的初始方法中具有挑战性.
了解晶体再生对于控制材料特性至关重要.

研究的目的:

通过使用联合DFT/ESM-RISM方法,研究破裂后I型甲醇晶体的快速再生.
阐明影响晶体形态的热力学和动力学因素.
探索分子间相互作用的作用和溶剂对晶体生长的影响.

主要方法:

利用密度函数理论与有效的屏幕介质-参考交互站点模型 (DFT/ESM-RISM).
模拟了I型甲醇晶体的再生,考虑了外部方面和内部生长平面.
分析了表面热力学,接近表面的溶剂结构和键相互作用.

主要成果:

DFT/ESM-RISM准确地捕获了影响胺醇晶体再生的热力学和动力学因素,计算成本低.
当包括所有外部方面时,热力学预测与观察到的形态学保持一致.
包括快速生长的 (010) 平面揭示了动力效应,突出了不和键和乙醇对生长率的硬质阻碍的影响.

结论:

这项研究证明了DFT/ESM-RISM在模拟分子晶体中复杂的固体-液体接口方面的有效性.
动力机制,特别是结合竞争和固体阻碍,显著影响胺醇晶体形态.
研究结果表明,通过操纵生长动力学和溶剂相互作用来控制分子晶体形态的新策略.

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