通过二维群体平衡建模进行农用化学品结晶过程的数字化设计,Organic Process Research & Development

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通过二维群体平衡建模进行农用化学品结晶过程的数字化设计
Organic Process Research & Development ( IF 3.1 ) Pub Date : 2024-01-23 , DOI: 10.1021/acs.oprd.3c00373
Wei-Lee Wu ₁ , Christopher Chappelow ₂ , Navraj Hanspal ₂ , Paul A. Larsen ₃ , Jasson Patton ₂ , Aaron Shinkle ₃ , Zoltan K. Nagy ₁

Affiliation

溶液结晶通常用于农业化学工业中来分离和纯化活性成分（AI）。生成的颗粒的特征（在农化行业中通常为针状形状）会影响后续单元操作（过滤、洗涤和干燥）的性能。先前的实验结果强调了不良结晶控制对后续装置操作的影响。通过遵循无模型的质量控制 (QbC) 框架，改进的结晶过程突出了温度循环对于改善颗粒特性和过滤时间的有效性。然而，无模型 QbC 方法通常会导致流程性能不佳。为了进一步优化工艺，同时减少实验时间、成本和工作量，本文将基于模型的 QbC 框架应用于商业农用化学品结晶工艺。该系统的数字模型是使用二维群体平衡模型（2D-PBM）开发的，该模型通过精心设计的参数估计实验进行校准，以估计二维动力学。通过不同方法进行敏感性分析，突出某些参数的可估计性，评估估计参数的质量，检验模型的可靠性。最后，将数字模型应用于优化框架，以执行计算机实验和最佳操作程序的数字设计。通过实验验证优化结果，标称温度曲线通过减小尺寸分布跨度并最大限度地减少细颗粒的产生，提高了晶体产品的含量均匀性。

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Digital Design of an Agrochemical Crystallization Process via Two-Dimensional Population Balance Modeling

Solution crystallization is commonly used in the agrochemical industry to isolate and purify the active ingredient (AI). The generated particles’ characteristics, typically needle-like shape in the agrochemical industry, can affect the performance of subsequent unit operations (filtration, washing, and drying). Previous experimental findings highlighted the impact of poor crystallization control on subsequent unit operations. By following the model-free Quality-by-Control (QbC) framework, the improved crystallization process highlighted the effectiveness of temperature cycling to improve particle properties and filtration time. However, the model-free QbC approach generally leads to suboptimal process performance. To further optimize the process while reducing experimental time, cost, and efforts, in this paper, a model-based QbC framework was applied to a commercial agrochemical crystallization process. A digital model of the system was developed using a two-dimensional population balance model (2D-PBM), which was calibrated with carefully designed parameter estimation experiments to estimate the 2D kinetics. Sensitivity analysis via different methods highlighted the estimability of certain parameters, assessed the quality of the estimated parameters, and tested the reliability of the model. Lastly, the digital model was applied to an optimization framework to perform in silico experiments and digital design of an optimal operating procedure. By validating the optimization results experimentally, the nominal temperature profile improved the content uniformity of the crystal product by reducing the size distribution span and minimizing the generation of fine particles.

更新日期：2024-01-23

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