摘要
采用激光法测定了赤藓糖醇(ERT)在不同极性溶析剂[N,N-二甲基甲酰胺(DMF)、乙醇、丙酮]-水体系中的介稳区和诱导期。结果表明,ERT溶析结晶过程的介稳区宽度随饱和温度的降低、溶析剂滴加速率的增大以及初始溶液极性的增大而变宽;诱导期随着溶析剂极性的降低、过饱和度的增大而减小。采用Materials Studio计算了ERT成核过程中的径向分布函数(RDF),发现随着溶析剂含量的增大,水分子和ERT分子之间的氢键作用强度增大,ERT脱溶剂过程需要越过更高的成核能垒,成核过程需要克服的能垒越高,ERT成核也就越困难。基于均相成核理论计算了ERT在(DMF、乙醇、丙酮)-水体系中的表面张力,其固液界面能分别为0.88、0.54和0.43 mJ·m^(-2)。
The metastable zone width(MSZW)and induction period of erythritol(ERT)were deter-mined by laser method in aqueous systems containing anti-solvents(DMF,ethanol,acetone)of different polarity.The results showed that the MSZW of ERT widened with the decrease of saturation temperature,the increase of droplet acceleration rate of antisolvent and initial solution polarity.The induction period decreased with the decrease of polarity of antisolvent and the increase of supersaturation.The radial dis-tribution function(RDF)has been calculated via Materials Studio,indicating that the hydrogen bonding strength between ERT and water molecules increases with the increase of antisolvent content in the initial solution,ERT desolvation process needs to pass a higher barrier of nucleation,and the higher the barrier that nucleation has to overcome,the more difficult ERT nucleation will be.The surface tension of ERT in water systems with different antisolvents were calculated based on homogeneous nucleation theory.The re-sults showed that the interfacial energies of ERT in water system with DMF,ethanol and acetone were 0.88,0.54 and 0.43 mJ·m^(-2),respectively.
作者
徐玉超
李宗奇
梁文懂
毛磊
欧阳金波
张春桃
XU Yuchao;LI Zhongqi;LIANG Wendong;MAO Lei;OUYANG Jinbo;ZHANG Chuntao(School of Chemistry and Chemical Engineering,Wuhan University of Science and Technology,Wuhan 430081,China;School of Chemical Biology and Materials Science,East China University of Technology,Nanchang 330013,China)
出处
《化学工业与工程》
北大核心
2025年第3期133-141,共9页
Chemical Industry and Engineering
基金
国家自然科学基金(21776225,22178054)。
关键词
溶析结晶
成核
分子模拟
诱导期
antisolvent crystallization
nucleation
molecular simulation
induction period
作者简介
徐玉超(1997-),女,硕士研究生,研究方向为工业结晶;通信作者:张春桃,教授,zhangchuntao@wust.edu.cn。
