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

• DOI: 10.1021/acs.iecr.3c04411
• Publication Date: 2024-02-20T16:17:25Z
• Authors: Tianguang Lin; Qi Zhang; Ruili Liang; Xiangyang Zhang
• Keywords: Metastability; Dynamics

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