An Interactive Approach for Copolymer Design: Web-based Simulation and Analysis of Reactivity Ratios

In this study, three different methods, Mayo-Lewis, Fineman-Ross, and Kelen-Tüdös, were used together to determine monomer reactivity ratios in the copolymerization process. While the Mayo-Lewis method offers precise results with its optimization-based structure, the Fineman-Ross method draws attention with its simple and fast applicability. On the other hand, the Kelen-Tüdös method provides more stable and reliable estimates in large data sets. In addition, Runge-Kutta 4th-order numerical solution method was applied to model the time-dependent change of monomer concentrations. The developed web-based platform can work with both synthetic and real experimental data and provides comprehensive analysis and visualization to the user. In this way, copolymerization kinetics and reactivity ratios are better understood, and reliable estimates are obtained by comparing the results of different methods. In addition, this tool can be used as an important teaching material in polymer physics and chemistry education, so that students can better understand copolymerization kinetics and reactivity ratios. The web application used in the study was developed with HTML, CSS, and JavaScript, and open-source libraries such as PapaParse, Numeric.js, and Plotly.js were used for data processing and graphical visualization. In this way, a user-friendly and interactive environment was created.