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An Investigation into the Morphology Evolution of Ethyl Vanillin with the Presence of a Polymer Additive

机译：聚合物添加剂存在对乙基香草素形态演化的研究

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摘要

Ethyl vanillin (EVA) is an important synthetic chemical which is widely used in foods, spices, cosmetics, and pharmaceuticals. However, EVA shows a thin platelike habit in various solvents, and such a habit could bring a series of problems to the downstream process. In this paper, a detailed experimental and modeling investigation for the effect of solvent molecules and polyvinylpyrrolidone (PVP) on the morphology of EVA was conducted. The results show that the EVA crystals obtained in an ethanol-water solution with different supersaturations remain aggregated and have a thin platelike morphology. Adding a certain amount of PVP into the solution can not only improve the aggregation but also modify the crystal habit from thin platelike to blocklike. The inhibition ability of PVP is found to have a positive correlation with PVP molecular weight and concentration. In contrast, the morphology of EVA crystals obtained in the presence of PVP monomer and other structurally similar additives did not change. The underlying mechanism of solvent molecules and PVP in morphology changes was investigated by a molecular dynamics simulation. The modeling results reveal that the special "pocket" structure on the crystal face is also responsible for the thin platelike habit, apart from the interaction between the exposed functional groups on the crystal faces and the solvent molecules. The change in the crystal habit with the presence of PVP is attributed to the preferential adsorption of PVP on the crystal faces, which may affect the attraction and association of solvent or solute molecules and hence hinder the crystal growth process.
机译：乙基香草素（EVA）是一种重要的合成化学品，广泛用于食品，香料，化妆品和药品。然而，EVA在各种溶剂中显示出薄的塑料习惯，这种习惯可以为下游过程带来一系列问题。本文采用了对溶剂分子和聚乙烯吡咯烷酮（PVP）对EVA形态的影响的详细实验和建模研究。结果表明，在具有不同过饱和的乙醇水溶液中获得的EVA晶体保持聚集并具有薄的塑料形态。将一定量的PVP添加到溶液中不仅可以改善聚集，而且还可以将晶体习惯从薄的Platelike改变为块状。发现PVP的抑制能力与PVP分子量和浓度具有正相关性。相反，在PVP单体存在下获得的EVA晶体和其他结构相似的添加剂的形态没有变化。通过分子动力学模拟研究了形态变化中溶剂分子和PVP的潜在机制。建模结果表明，晶体面上的特殊“口袋”结构也负责薄的塑料习惯，除了晶体面和溶剂分子上的暴露官能团之间的相互作用之外。具有PVP的存在的晶体习惯的变化归因于PVP在晶体面上的优先吸附，这可能影响溶剂或溶质分子的吸引和结合，因此阻碍了晶体生长过程。

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  • 来源
    《Crystal growth & design》 |2020年第3期|共9页
  • 作者

    Zhang Shihao; Zhou Ling; Yang Wenchao; Xie Chuang; Wang Zhao; Hou Baohong; Hao Hongxun; Zhou Lina; Bao Ying; Yin Qiuxiang;

  • 作者单位

    Tianjin Univ Sch Chem Engn &

    Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

    Tianjin Univ Sch Chem Engn &

    Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

    Tianjin Univ Sch Chem Engn &

    Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

    Tianjin Univ Sch Chem Engn &

    Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

    Tianjin Univ Sch Chem Engn &

    Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

    Tianjin Univ Sch Chem Engn &

    Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

    Tianjin Univ Sch Chem Engn &

    Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

    Tianjin Univ Sch Chem Engn &

    Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

    Tianjin Univ Sch Chem Engn &

    Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

    Tianjin Univ Sch Chem Engn &

    Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

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  • 中图分类 晶体学;
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