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

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 was approximated through computational alternative in the lens of gel time formation. formation most polyols, their fast times negatively impact robustness. The functioned finding CO-based good agreement based on commercial petroleum-derived (control). best-fit catalyst loading simulating temperature profiles using range modified loadings iteratively. approach found to effectively negate collapse (with shrinkage decrease >60%) enhance strength compressive increase >300%). This study presents economically environmentally sustainable RPUFs enabling minimized utilization material sources for experimentation analysis dependence waste-producing methods.