文献类型：期刊文献

英文题名：Nucleation behavior investigation of cinnamic acid in pure organic solvents: Induction time, metastable zone width and molecular dynamics simulations

作者：Lu, Xuechun[1];Yan, Yizhen[1];Zhang, Qi[1];Cui, Xiujian[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：397

外文期刊名：JOURNAL OF MOLECULAR LIQUIDS

收录：;EI(收录号：20240615523485);WOS:【SCI-EXPANDED(收录号:WOS:001178661500001)】；

基金：This work was financially supported by the National Natural Science Foundation of China (NSFC, No. 22078093).

语种：英文

外文关键词：Cinnamic acid; Induction time; Metastable zone width; Nucleation kinetics; Molecular dynamic simulation

摘要：In this paper, the induction time and the metastable zone widths (MSZWs) of cinnamic acid in four pure solvents methanol, ethanol, acetone, and ethyl acetate were determined. Driven by the same supersaturation, the induction time is ethyl acetate > methanol > ethanol > acetone in descending order, then the effect of solvent on nucleation was further investigated by model fitting and molecular dynamic (MD) simulation. The MSZWs were fitted with the Nyvlt's approach and Modified Sangwal's theory to investigate its nucleation kinetics. The results show that the fitted interfacial energy gamma increases with decreasing saturation temperature and increasing cooling rate, which explains why nucleation is more likely to occur at high saturation temperatures and low cooling rates. Also, the pre-exponential factor A exhibits a strong correlation with the solvent and cooling rate. Further calculations of the key nucleation parameters (r(crit), Delta G(crit), J) show a positive relationship between the critical nucleation radius r(crit) and the critical Gibbs free energy Delta G(crit). The nucleation rate J is equilibrated under the combined constraints of saturation temperature and driving force Delta mu. Finally, the intermolecular forces in the lattice were analyzed using Hirshfeld surface (HS) and 2D fingerprinting to probe the self-assembly process of molecules. And the hydrogen bonding sites between solute and solvent were predicted by molecular electrostatic potential surface (MEPs). The solute-solvent interaction was visualized by radial distribution function (RDF) and then quantified by calculating the interaction energy. The results show that the stronger hydrogen bonding interactions lead to lower nucleation rates, revealing the important role of solute-solute and solute-solvent interactions in solute desolvation and nucleation process.