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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Insight into the role of pre-assembly and desolvation in crystal nucleation: a case of p-nitrobenzoic acid
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Insight into the role of pre-assembly and desolvation in crystal nucleation: a case of p-nitrobenzoic acid

机译：洞察晶体成核预组装和脱溶解的作用：P-硝基苯甲酸的情况

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摘要

As one of the most important phenomena in crystallization, the crystal nucleation process has always been the focus of research. In this work, influences of pre-assembly species and the desolvation process on the crystal nucleation process were studied. p-Nitrobenzoic acid (PNBA) was taken as a model compound to investigate the relationship between solution chemistry and nucleation kinetics in seven different solvents. One unsolvated form and four solvates of PNBAwere obtained and one of the solvates was newly discovered. The nucleation behaviours and nucleation kinetics of PNBA in the seven solvents were studied and analyzed. Density functional theory (DFT) and solvation energy calculation were adopted to evaluate the strength of solute- solvent interactions. Vibrational spectroscopy combined with molecular simulation was applied to reveal the pre-assembly species in the solution. Based on these results, a comprehensive understanding of the relationship between molecular structure, crystal structure, solution chemistry and nucleation dynamics was proposed and discussed. It was found that the structural similarity between solution chemistry and crystal structure, the interaction between specific sites and the overall strength of solvation will jointly affect the nucleation process.
机译：作为结晶最重要的现象之一，晶体成核过程一直是研究的重点。在这项工作中，研究了预组装物种的影响和对晶体成核法的脱溶解方法。将p-硝基苯甲酸（PNBA）作为模型化合物，以研究七种不同溶剂溶液化学和成核动力学之间的关系。获得的一种未经许可溶剂的形式和新发现的Pnbawere的四种溶剂化物，并进行了一种溶剂化物。研究并分析了七种溶剂中PNBA的成核行为和成核动力学。采用密度函数理论（DFT）和溶剂化能量计算来评价溶质溶剂相互作用的强度。应用振动光谱与分子模拟相结合，以显示溶液中的组装预组装物种。基于这些结果，提出并讨论了对分子结构，晶体结构，溶液化学和成核动力学之间关系的全面理解。发现溶液化学和晶体结构之间的结构相似性，特定位点之间的相互作用和溶剂的总体强度将共同影响成核过程。

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  • 作者

    Shuyi Zong; Jingkang Wang; Hao Wu; Qi Liu; Yunhui Hao; Xin Huang; Dehui Wu; Guanchen Zhou; Hongxun Haoa;

  • 作者单位

    School of Chemical Engineering and Technology Tianjin University Tianjin 300072 People's Republic of China;

    School of Chemical Engineering and Technology Tianjin University Tianjin 300072 People's Republic of China;

    School of Chemical Engineering and Technology Tianjin University Tianjin 300072 People's Republic of China;

    School of Chemical Engineering and Technology Tianjin University Tianjin 300072 People's Republic of China;

    School of Chemical Engineering and Technology Tianjin University Tianjin 300072 People's Republic of China;

    School of Chemical Engineering and Technology Tianjin University Tianjin 300072 People's Republic of China;

    China Nuclear Power Engineering Co. Ltd Beijing Institute of Nulcear Chemistry Engineering Beijing 100840 People's Republic of China.;

    China Nuclear Power Engineering Co. Ltd Beijing Institute of Nulcear Chemistry Engineering Beijing 100840 People's Republic of China.;

    Collaborative Innovation Center of Chemical Science and Engineering Tianjin 300072 People's Republic of China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
  • 关键词

    crystal nucleation; solution chemistry; solute-solvent interaction; desolvation; nucleation dynamics;

    机译：水晶成核;溶液化学;溶质 - 溶剂相互作用;脱溶解;成核动力学;

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