A Thermodynamic Approach for the Prediction of Oiling Out Boundaries from Solubility Data

被引:5
作者
Bhamidi, Venkateswarlu [1 ]
Abolins, Brendan P. [2 ]
机构
[1] Eastman Chem Co, Scale Up & Proc Innovat, 200 S Wilcox Dr, Kingsport, TN 37662 USA
[2] Eastman Chem Co, Corp Innovat, 200 S Wilcox Dr, Kingsport, TN 37662 USA
关键词
liquid-liquid phase separation; LLPS; oiling out; phase diagrams; phase diagram prediction; prediction of oiling out; binodal; spinodal; gel boundary; EQUATION-OF-STATE; LIQUID PHASE-SEPARATION; PERTURBATION-THEORY; MONTE-CARLO; SOLUTION CRYSTALLIZATION; CRYSTAL NUCLEATION; FLUIDS; VANILLIN; BEHAVIOR; DIAGRAM;
D O I
10.3390/pr7090577
中图分类号
TQ [化学工业];
学科分类号
0817 ;
摘要
Many pharmaceutical molecules, fine chemicals, and proteins exhibit liquid-liquid phase separation (LLPS, also known as oiling out) during solution crystallization. LLPS is of significant concern in crystallization process development, as oiling out can compromise the effectiveness of a crystallization and can lead to operational problems. A comprehensive methodology that allows a process scientist/engineer to characterize the various phase boundaries relevant to oiling out is currently lacking. In this work, we present a modeling framework useful in predicting the binodal, spinodal, and gelation boundaries starting from the solubility data of a solute that is prone to oiling out. We collate the necessary theoretical concepts from the literature and describe a unified approach to model the phase equilibria of solute-solvent systems from first principles. The modeling effort is validated using experimental data reported in the literature for various solute-solvent systems. The predictive methods presented in this work can be easily implemented and help a process engineer establish the design space for a crystallization process that is affected by liquid-liquid phase separation.
引用
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页数:18
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