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

Abstract

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.

Keywords

• Reactivity Ratios
• Copolymerization
• Mayo-Lewis Method
• Kinetic Simulation
• Runge-Kutta Method

Kopolimer Tasarımı için İnteraktif Bir Yaklaşım: Reaktivite Oranlarının Web Tabanlı Simülasyonu ve Analizi

Abstract

Bu çalışmada, kopolimerizasyon sürecindeki monomer reaktivite oranlarının belirlenmesi için Mayo-Lewis, Fineman-Ross ve Kelen-Tüdös olmak üzere üç farklı yöntem bir arada kullanılmıştır. Mayo-Lewis yöntemi optimizasyona dayalı yapısı ile hassas sonuçlar sunarken, Fineman-Ross yöntemi basit ve hızlı uygulanabilirliği ile dikkat çekmektedir. Öte yandan Kelen-Tüdös yöntemi büyük veri setlerinde daha kararlı ve güvenilir tahminler sağlamaktadır. Ayrıca monomer konsantrasyonlarının zamana bağlı değişimini modellemek için Runge-Kutta 4. dereceden sayısal çözüm yöntemi uygulanmıştır. Geliştirilen web tabanlı platform hem sentetik hem de gerçek deneysel verilerle çalışabilmekte ve kullanıcıya kapsamlı analiz ve görselleştirme sağlamaktadır. Bu sayede kopolimerizasyon kinetiği ve reaktivite oranları daha iyi anlaşılmakta ve farklı yöntemlerin sonuçları karşılaştırılarak güvenilir tahminler elde edilmektedir. Ayrıca bu araç polimer fiziği ve kimyası eğitiminde önemli bir öğretim materyali olarak kullanılabilir, böylece öğrencilerin kopolimerizasyon kinetiğini ve reaktivite oranlarını daha iyi anlamaları sağlanabilir. Çalışmada kullanılan web uygulaması HTML, CSS ve JavaScript ile geliştirilmiş olup veri işleme ve grafiksel görselleştirme için PapaParse, Numeric.js ve Plotly.js gibi açık kaynaklı kütüphaneler kullanılmıştır. Bu sayede kullanıcı dostu ve interaktif bir ortam oluşturulmuştur. Translated with DeepL.com (free version)

Keywords

• Kopolimerizasyon
• Reaktivite Oranları
• Mayo-Lewis Metodu
• Kinetik Simülasyon
• Ruge-Kutta Metodu

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