In Silico Investigation of the Impact of Reaction Kinetics on the Physico-Mechanical Properties of Coconut-Oil-Based Rigid Polyurethane Foam

Fortia Louise Adeliene M. Alfeche, Roger G. Dingcong, Leanne Christie C. Mendija, Harith H. Al-Moameri, Gerard G. Dumancas, Alona A. Lubguban, Roberto M. Malaluan, Arnold A. Alguno and Arnold A. Lubguban ()
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Fortia Louise Adeliene M. Alfeche: 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
Leanne Christie C. Mendija: 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
Alona A. Lubguban: Department of Mathematics, Statistics, and Computer Studies, University of the Philippines Rural High School, Laguna 4033, Philippines
Roberto M. Malaluan: Center for Sustainable Polymers, Mindanao State University—Iligan Institute of Technology, Iligan City 9200, Philippines
Arnold A. Alguno: Department of Physics, 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 9, 1-16

Abstract: Conventionally, designing rigid polyurethane foams (RPUFs) with improved physico-mechanical properties from new, bio-based polyols is performed by modifying foam formulations via experimentation. However, experimental endeavors are very resource-dependent, costly, cumbersome, time-intensive, waste-producing, and present higher health risks. In this study, an RPUF formulation utilizing a coconut-oil (CO)-based polyol with improved physico-mechanical properties was approximated through a computational alternative in the lens of the gel time of the RPUF formation. In the RPUF formation of most bio-based polyols, their very fast gel times negatively impact foam robustness. The computational alternative functioned by finding a CO-based RPUF formulation with a gel time in good agreement with a formulation based on commercial petroleum-derived polyol (control). The CO-based RPUF formulation with the best-fit catalyst loading was approximated by simulating temperature profiles using a range of formulations with modified catalyst loadings iteratively. The computational approach in designing RPUF with improved properties was found to effectively negate foam collapse (with a shrinkage decrease of >60%) and enhance foam strength (with a compressive strength increase of >300%). This study presents an economically and environmentally sustainable approach to designing RPUFs by enabling minimized utilization of material sources for experimentation and analysis and minimized dependence on waste-producing methods.

Keywords: bio-based polyol; polyurethane; simulation; gel time; sustainable process; coconut oil (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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