PolymInsight: An Open Process Simulation Software for Polymerization With Microstructural Quality Indices

Abstract

Modeling and optimization of polymerization processes incorporating microstructural quality indices are crucial for determining optimal design and operational strategies in polymer production. However, existing polymerization models that account for these indices are often characterized by large-scale, nonlinear, and coupled equations, presenting significant computational challenges. Moreover, limited research has been conducted on developing algorithms for accurately predicting polymer microscopic properties, and only a few software tools are capable of simulating and optimizing such complex processes. To address these challenges, this study introduces “PolymInsight,” an innovative software tool developed in an open-source Python environment, designed specifically for modeling polymerization processes with microstructural quality indices. PolymInsight supports both dynamic modeling of batch reactors and steady-state modeling of continuous stirred tank reactors across a variety of polymerization reactions. The software's logical architecture includes a graphical user interface, a robust data structure, a general modeling framework, model reduction techniques, and an adaptive solution strategy. Case studies demonstrate the effectiveness, accuracy, and generalizability of PolymInsight, highlighting its potential as a powerful tool for research and industrial applications in polymer science.