Unveiling the self-association and desolvation in crystal nucleation
Danning Li,
Yongli Wang,
Shuyi Zong,
Na Wang,
Xin Li,
Yuyuan Dong,
Ting Wang,
Xin Huang,
Hongxun Hao
Affiliations
Danning Li
National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin university, Tianjin 300072, People's Republic of China
Yongli Wang
National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin university, Tianjin 300072, People's Republic of China
Shuyi Zong
National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin university, Tianjin 300072, People's Republic of China
Na Wang
National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin university, Tianjin 300072, People's Republic of China
Xin Li
National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin university, Tianjin 300072, People's Republic of China
Yuyuan Dong
National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin university, Tianjin 300072, People's Republic of China
Ting Wang
National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin university, Tianjin 300072, People's Republic of China
Xin Huang
National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin university, Tianjin 300072, People's Republic of China
Hongxun Hao
National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin university, Tianjin 300072, People's Republic of China
As the first step in the crystallization process, nucleation has been studied by many researchers. In this work, phenacetin (PHEN) was selected as a model compound to investigate the relationship between the solvent and nucleation kinetics. Induction times at different supersaturation in six solvents were measured. FTIR and NMR spectroscopy were employed to explore the solvent–solute interactions and the self-association properties in solution. Density functional theory (DFT) was adopted to evaluate the strength of solute–solvent interactions and the molecular conformations in different solvents. Based on these spectroscopy data, molecular simulation and nucleation kinetic results, a comprehensive understanding of the relationship between molecular structure, crystal structure, solution chemistry and nucleation dynamics is discussed. Both the solute–solvent interaction strength and the supramolecular structure formed by the self-association of solute molecules affect the nucleation rate. The findings reported here shed new light on the molecular mechanism of nucleation in solution.
