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

• Main Authors: Alfeche, F.L.A.M (Author), Alguno, A.A (Author), Al-Moameri, H.H (Author), Dingcong, R.G., Jr (Author), Dumancas, G.G (Author), Lubguban, A.A (Author), Malaluan, R.M (Author), Mendija, L.C.C (Author)
• Format: Article
• Language: English
• Published: MDPI 2023
• Subjects: bio-based polyol; coconut oil; gel time; polyurethane; simulation; sustainable process
• Online Access: View Fulltext in Publisher; View in Scopus
• ISBN: 20711050 (ISSN)
• DOI: 10.3390/su15097148

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. © 2023 by the authors.