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Simulation of mixing effects in antisolvent crystallization using a coupled CFD-PDF-PBE approach

机译：使用耦合的CFD-PDF-PBE方法模拟反溶剂结晶中的混合效应

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Antisolvent crystallization is widely used in the production of pharmaceuticals. Although it has been observed experimentally that the crystal size distribution is strongly influenced by the imperfect mixing of the antisolvent with the solution, these effects have not been adequately quantified. In this work, a turbulent computational fluid dynamics (CFD) code was coupled with a multienvironment probability density function (PDF) model, which captures the micromixing in the subgrid scale, and the population balance equation, which models the evolution of the crystal size distribution. The population balance equation (PBE) was discretized along the internal coordinate using a high-resolution central scheme. The presence of solids was addressed by treating the suspension as a pseudo-homogeneous phase with a spatial variation in the effective viscosity. This coupled CFD-PDF-PBE algorithm was applied to an antisolvent crystallization process in an agitated semibatch vessel, where the rising liquid level was modeled by a dynamic mesh. The effects of agitation speed, addition mode, and scale-up on the local primary nucleation and size-dependent growth and dissolution rates, as well as the crystal size distribution, were numerically investigated.
机译：反溶剂结晶广泛用于药物生产。尽管已通过实验观察到，反溶剂与溶液的不完全混合会严重影响晶体的尺寸分布，但尚未充分量化这些影响。在这项工作中，将湍流计算流体动力学（CFD）代码与多环境概率密度函数（PDF）模型（该模型捕获了亚网格规模的微混合）以及人口平衡方程（该模型模拟了晶体尺寸分布的演化）相结合。 。人口平衡方程（PBE）使用高分辨率中央方案沿内部坐标离散。通过将悬浮液作为具有有效粘度的空间变化的假均质相来解决固体的存在。这种耦合的CFD-PDF-PBE算法被应用于搅拌的半间歇式容器中的反溶剂结晶过程，其中上升的液面通过动态网格进行建模。数值研究了搅拌速度，添加方式和放大比例对局部初级成核，尺寸依赖性生长和溶解速率以及晶体尺寸分布的影响。

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