Elucidating the Impact of Polyol Functional Moieties on Exothermic Poly(urethane-urea) Polymerization: A Thermo-Kinetic Simulation Approach

Leanne Christie C. Mendija, Roger G. Dingcong, Fortia Louise Adeliene M. Alfeche, Harith H. Al-Moameri, Gerard G. Dumancas, Noel Peter B. Tan, Roberto M. Malaluan, Arnold C. Alguno and Arnold A. Lubguban ()
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Leanne Christie C. Mendija: Center for Sustainable Polymers, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines
Roger G. Dingcong: Center for Sustainable Polymers, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines
Fortia Louise Adeliene M. Alfeche: 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
Noel Peter B. Tan: Center for Advanced New Materials, Engineering, and Emerging Technologies, University of San Agustin, Iloilo City 5000, Philippines
Roberto M. Malaluan: Center for Sustainable Polymers, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines
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, 2024, vol. 16, issue 11, 1-23

Abstract: The pursuit of sustainable polyurethane (PU) product development necessitates a profound understanding of precursor materials. Particularly, polyol plays a crucial role, since PU properties are heavily influenced by the type of polyol employed during production. While traditional PUs are solely derived from hydroxyl functionalized polyols, the emergence of amine-hydroxyl hybrid polyols has garnered significant attention due to their potential for enhancing PU product properties. These hybrid polyols are characterized by the presence of both amine and hydroxyl functional groups. However, characterizing these polyols remains a daunting challenge due to the lack of established experimental testing standards for properties, such as fractional hydroxyl and amine moieties and thermo-kinetic parameters for amine reactions with isocyanates. Additionally, characterization methods demand extensive time and resources and pose risks to health and the environment. To bridge these gaps, this study employed computational simulation via MATLAB to determine the moieties’ fractions and thermo-kinetic parameters for hybrid polyols. The computational method integrated energy balance and reaction kinetics analysis for various polyols to elucidate the influence of functional moieties on the thermo-kinetic behavior of PU formations. Validation of the simulated results was conducted by comparing their experimental and simulated prepolymer and foam temperature profiles, highlighting the direct influence of fractional moieties on PU formations. The comparisons revealed an average relative error of less than 5%, indicating the accuracy and credibility of the simulation. Thus, this study represents a pivotal opportunity for advancing knowledge and driving sustainable developments in bio-based polyol characterization for PU production streamlining and formulation optimization.

Keywords: bio-based polyol; sustainable process; polyurethane; polyurea; simulation; polymerization modeling; amine–hydroxyl hybrid polyol (search for similar items in EconPapers)
JEL-codes: O13 Q Q0 Q2 Q3 Q5 Q56 (search for similar items in EconPapers)
Date: 2024
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