openCrys: Open-Source Software for the Multiscale Modeling of Combined Antisolvent and Cooling Crystallization in Turbulent Flow,Industrial & Engineering Chemistry Research

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openCrys: Open-Source Software for the Multiscale Modeling of Combined Antisolvent and Cooling Crystallization in Turbulent Flow
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2018-08-15 , DOI: 10.1021/acs.iecr.8b01849
Cezar A. da Rosa ₁ , Richard D. Braatz ₂

Affiliation

The open-source software, called openCrys, is provided for the multiscale simulation of antisolvent and combined antisolvent-cooling crystallization. It simulates the macro- and micromixing scales, and the complete energy and population balance equations during crystal nucleation and growth. The model is based on the Reynolds-Averaged-Navier–Stokes equation, coupled with a three-environment presumed probability density function model, and the spatially varying population balance equation semidiscretized using a high resolution finite-volume method. openCrys is implemented in C++ object oriented programming language using the open-source CFD package OpenFOAM. The software is used to compare the performance of dual impinging jet, coaxial, and radial crystallizers. It is shown that improving the micromixing does not necessarily result in a narrower crystal size distribution when temperature effects are taken into account. The complex interplay of crystallizer kinetics and momentum, mass, and heat transfer makes the selection of the best mixer for a particular application to be nonobvious, which motivates the development and application of high-fidelity multiscale simulations for the design of antisolvent crystallizers.

中文翻译：

openCrys：用于在湍流中组合反溶剂和冷却结晶的多尺度建模的开源软件

提供了名为openCrys的开源软件，用于反溶剂和组合的反溶剂冷却结晶的多尺度模拟。它模拟了晶体的成核和生长过程中的宏观和微观混合尺度，以及完整的能量和种群平衡方程。该模型基于Reynolds-Averaged-Navier-Stokes方程，结合三环境假定的概率密度函数模型，以及使用高分辨率有限体积方法半离散的空间变化人口平衡方程。openCrys使用开源CFD包OpenFOAM以C ++面向对象的编程语言实现。该软件用于比较双撞击射流，同轴和径向结晶器的性能。已经表明，当考虑到温度效应时，改善微混合不一定导致较窄的晶体尺寸分布。结晶器动力学，动量，质量和传热的复杂相互作用使得针对特定应用的最佳混合器的选择变得不那么容易了，这推动了反溶剂结晶器设计的高保真多尺度模拟的开发和应用。

更新日期：2018-08-16

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