Solving crystallization/precipitation population balance models in CADET, Part II: Size-based Smoluchowski coagulation and fragmentation equations in batch and continuous modes

被引：2

作者：

Zhang, Wendi ^{[1
]}

Przybycien, Todd ^{[1
]}

Breuer, Jan Michael ^{[2
]}

von Lieres, Eric ^{[2
,3
]}

机构：

[1] Rensselaer Polytech Inst, Dept Chem & Biol Engn, Troy, NY 12180 USA

[2] Forschungszentrum Julich, Biotechnol IBG 1, D-52428 Julich, Germany

[3] Rhein Westfal TH Aachen, Computat Syst Biotechnol, D-52074 Aachen, Germany

来源：

COMPUTERS & CHEMICAL ENGINEERING | 2025年 / 192卷

关键词：

Smoluchowski coagulation equation; Fragmentation equation; Analytical Jacobians; Open source CADET software; Stirred tank and dispersive plug flow reactors; Finite volume; FINITE-VOLUME SCHEME; NUMERICAL-SIMULATION; AGGREGATION; BREAKAGE; CONVERGENCE; GROWTH;

D O I：

10.1016/j.compchemeng.2024.108860

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A particle size-based Smoluchowski coagulation and fragmentation equation was solved in the free and open source process modeling package CADET. The WFV and MCNP schemes were selected to discretize the internal particle size coordinate. Weights in these schemes were modified to preserve and conserve the zeroth and third moments for size-based equations. Modified propositions and proofs for the scheme are provided. Analytical Jacobians were derived and implemented to reduce the solver's runtime. A twodimensional Smoluchowski coagulation and fragmentation equation with axial position as external coordinate was formulated and discretized to support simulations of continuous particulate processes in dispersive plug flow reactors. Five 1D and four 2D test cases were used to validate the implementation and benchmark the solver's performance. The runtime, L1 error norm, L1 error rate, particle size distribution moments up to sixth order and several scalar metrics were analyzed in detail.

引用

页数：19