文献类型：期刊文献

英文题名：Systematic Study on Nucleation Behaviors of Ferulic Acid in Four Solvents: Solubility, Metastable Zone Width, and Molecular Dynamics Simulation

作者：Lin, Tianguang[1];Zhang, Qi[1];Liang, Ruili[1];Zhang, Xiangyang[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2024

卷号：63

期号：9

起止页码：4113

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20240915647108);WOS:【SCI-EXPANDED(收录号:WOS:001174832700001)】；

基金：This work was financially supported by the National Natural Science Foundation of China (NSFC, no. 22078093) and the Natural Science Foundation of Shanghai Municipality (no. 23ZR1417100).

语种：英文

外文关键词：Acetone - Chemical potential - Crystallization - Distribution functions - Free energy - Gibbs free energy - Hydrogen bonds - Nucleation - Solubility - Solvents

摘要：Understanding the nucleation behaviors is of significance to control the crystal properties. The nucleation process of ferulic acid (FA) has been investigated by measuring the solubility and metastable zone width (MSZW) in four organic solvents. Results indicated that the order of MSZW of FA was ethyl acetate > acetone > ethanol > methanol at temperatures from 293.15 to 323.15 K. To further analyze the nucleation process, the Nyvlt and modified Sangwal's models were utilized to correct MSZW data and calculate nucleation kinetic parameters, wherein interfacial energy increased with decreasing saturation temperature and rising cooling rate. The critical nucleation radius, critical Gibbs free energy, and nucleation rate were then analyzed by classical nucleation theory, resulting in the fact that critical nucleation radius and Gibbs free energy decreased with increasing chemical potential, and the nucleation rate depended on the combination of saturation temperature and chemical potential. Lastly, molecular dynamics simulation was used to evaluate the hydrogen bond interactions between FA and solvent molecules by the radial distribution function. Results indicated the same order of hydrogen bond interaction and MSZW in different solvents, suggesting that solute-solvent hydrogen bond interaction affected the MSZW and therefore nucleation behaviors of FA.