Solvent Effects on Catechol Crystal Habits and Aspect Ratios: A Combination of Experiments and Molecular Dynamics Simulation Study

Crystals

Pingping Cui¹  Jiayu Dai¹  Qiuxiang Yin¹  Ling Zhou¹  Chang Wang¹  Baohong Hou¹  Dan Zhu¹  Hongxun Hao¹  Shihao Zhang¹  Yaohui Huang¹  Lina Zhou¹ 

[1] School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China;

关键词: solvent effect;    crystal habit;    aspect ratio;    molecular dynamics (MD);    surface structure;   

DOI  :  10.3390/cryst10040316

来源: DOAJ

【 摘 要 】

This work could help to better understand the solvent effects on crystal habits and aspect ratio changes at the molecular level, which provide some guidance for solvent selection in industrial crystallization processes. With the catechol crystal habits acquired using both experimental and simulation methods in isopropanol, methyl acetate and ethyl acetate, solvent effects on crystal morphology were explored based on the modified attachment energy model. Firstly, morphologically dominant crystal faces were obtained with the predicted crystal habit in vacuum. Then, modified attachment energies were calculated by the molecular dynamics simulation to modify the crystal shapes in a real solvent environment, and the simulation results were in agreement with the experimental ones. Meanwhile, the surface properties such as roughness and the diffusion coefficient were introduced to analyze the solvent adsorption behaviors and the radial distribution function curves were generated to distinguish diverse types of interactions like hydrogen bonds and van der Waals forces. Results show that the catechol crystal habits were affected by the combination of the attachment energy, surface structures and molecular interaction types. Moreover, the changing aspect ratios of catechol crystals are closely related to the existence of hydrogen bonds which contribute to growth inhibition on specific faces.

【 授权许可】

Unknown