Development of a Computational Tool for the Analysis and Synthesis of Crystallization Processes,Organic Process Research & Development

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Development of a Computational Tool for the Analysis and Synthesis of Crystallization Processes
Organic Process Research & Development ( IF 3.1 ) Pub Date : 2018-02-07 00:00:00 , DOI: 10.1021/acs.oprd.7b00364
Pascal Böwer _{1,

2} , Thomas Teusch _{1,

2} , Suresh Ramsuroop _{2,

3} , Jürgen Rarey _{1,

2,

4} , Deresh Ramjugernath ₂

Affiliation

A computational tool integrated into a commercial simulation software (CHEMCAD) is developed for the analysis and synthesis of crystallization processes. The tool utilizes the comprehensive thermodynamic models and the rigorous computational algorithms available. The crystallization calculations are formulated as multicomponent multiphase equilibrium phase calculations and support the analysis of various modes of crystallization, such as cooling, evaporative, and the use of mass separating agents such as antisolvents and cosolvents. The tool is demonstrated with applications related to the crystallization of API’s and LCD crystals.

中文翻译：

开发用于分析和合成结晶过程的计算工具

开发了一种集成到商业模拟软件（CHEMCAD）中的计算工具，用于分析和合成结晶过程。该工具利用了全面的热力学模型和严格的计算算法。结晶计算公式化为多组分多相平衡相计算，并支持各种结晶模式的分析，例如冷却，蒸发以及使用质量分离剂（例如反溶剂和助溶剂）。该工具已通过与API和LCD晶体结晶相关的应用进行了演示。

更新日期：2018-02-07

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