Two theoretical methods, self‐consistent Nývlt‐like approach and Sangwal's classical 3D nucleation theory‐based method, are employed to analyze the effects of additives (sodium sulfate) on the nucleation behavior of taurine. By correlating the measured metastable zone width of taurine containing different sodium sulfate concentrations, with saturation temperature and cooling rate, nucleation kinetic parameters in both two methods are determined. Fitting results demonstrate that higher sodium sulfate concentration results in the increase of solid–liquid interfacial energy γ, contrarily higher saturation temperature has the opposite effect thus changing of nucleation rate. The molecular modeling techniques are then applied to investigate the changes in the morphology of taurine which caused by the presence of sodium sulfate. Through molecular dynamic simulations, the interaction energy of sodium sulfate with taurine crystal faces are obviously larger than those of taurine and these differences on the (011) and (11‐1) are more significant than those on (021) and (111) faces. As a result, the growth of (011) and (11‐1) faces is inhibited and the morphology of taurine crystal is modified from needle to columnar. The influence of sodium sulfate on taurine studied in this work provides theoretical guidance for industrial production.

中文翻译：

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硫酸钠对牛磺酸成核行为和晶体形态的影响

两种理论方法，即自洽类Nývlt方法和基于Sangwal的经典3D成核理论方法，用于分析添加剂（硫酸钠）对牛磺酸成核行为的影响。通过将所测量的含有不同硫酸钠浓度的牛磺酸的亚稳态区宽度与饱和温度和冷却速率相关联，可以确定两种方法中的成核动力学参数。拟合结果表明，较高的硫酸钠浓度会导致固液界面能γ的增加反之，较高的饱和温度具有相反的作用，从而改变了成核速率。然后将分子建模技术应用于研究由于硫酸钠的存在而引起的牛磺酸形态的变化。通过分子动力学模拟，硫酸钠与牛磺酸晶面的相互作用能明显大于牛磺酸，并且（011）和（11-1）上的这些差异比（021）和（111）面上的差异更大。 。结果，（011）和（11-1）面的生长受到抑制，牛磺酸晶体的形态从针状变为柱状。本文研究的硫酸钠对牛磺酸的影响为工业生产提供了理论指导。