An Iterative Method for the Simulation of Rice Straw-Based Polyol Hydroxyl Moieties

Roger G. Dingcong, Daryl B. Radjac, Fortia Louise Adeliene M. Alfeche, Arniel Ching O. Dizon, Kassandra Jayza Gift D. Tejas, Roberto M. Malaluan, Harith H. Al-Moameri, Gerard G. Dumancas, Arnold C. Alguno and Arnold A. Lubguban ()
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Roger G. Dingcong: Center for Sustainable Polymers, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines
Daryl B. Radjac: Department of Chemical Engineering and Technology, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines
Fortia Louise Adeliene M. Alfeche: Materials Science and Engineering Program, Graduate School of Engineering, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines
Arniel Ching O. Dizon: Department of Chemical Engineering and Technology, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines
Kassandra Jayza Gift D. Tejas: Center for Sustainable Polymers, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines
Roberto M. Malaluan: Center for Sustainable Polymers, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines
Harith H. Al-Moameri: Department of Materials Engineering, Mustansiriyah University, Baghdad 10052, Iraq
Gerard G. Dumancas: Department of Chemistry, The University of Scranton, Scranton, PA 18510, USA
Arnold C. Alguno: Center for Sustainable Polymers, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines
Arnold A. Lubguban: Center for Sustainable Polymers, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines

Sustainability, 2023, vol. 15, issue 15, 1-13

Abstract: Bio-derived polyol products have gained global interest as a green and sustainable substitute for fossil-based polyols in a diverse range of polyurethane (PU) applications. According to previous studies, PU properties are highly influenced by the reaction kinetics during their formation. One major factor affecting this is the reactivity of their polyol’s functional hydroxyl moieties that are classified as primary, secondary, and hindered-secondary. However, experimental quantitative characterization of these polyol hydroxyl moieties remains a challenge in the field due to various factors affecting them, including extensive time requirements, the need for substantial and expensive resources, large potential errors, and the generation of wastes, as well as health and safety considerations. In this study, the molar fraction of primary, secondary, and hindered-secondary hydroxyl moieties of a petroleum-based polyol (V490) and a rice straw-based polyol were determined via an iterative computational method. The method employed a MATLAB script that can simultaneously solve multiple differential equations involving PU gelling reaction kinetics and thermodynamics. In this manner, numerical combinations of the fraction of each type of hydroxyl moiety are generated by looping together the respective numerical fractions for each moiety. The best-fit combinations of the fractions of the mixed polyol’s hydroxyl moieties were successfully found via curve fitting of the simulated and experimental gelling temperature profile with an average numerical deviation of less than 1%. Thus, the method presented in this study offers a faster and more reliable characterization of the polymeric reaction kinetics than the experimental and conventional computational methods for product property enhancement and development in the field.

Keywords: MATLAB; polyol; polyurethane; simulation; kinetics (search for similar items in EconPapers)
JEL-codes: O13 Q Q0 Q2 Q3 Q5 Q56 (search for similar items in EconPapers)
Date: 2023
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