Computationally developed acrylated epoxidized methyl ester based pressure-sensitive adhesives

Abstract

Healthcare sector is increasingly demanding pressure-sensitive adhesives (PSAs) to be bio-sourced and biodegradable to replace petro-based PSAs, which are neither renewable nor sustainable. This investigation employs MD simulations to develop bio-based PSAs by replacing low Tg monomers such as 2-ethylhexyl acrylate partially and fully with acrylated epoxidized methyl ester (AEME). The simulation procedures used in this study were verified by comparing specific properties with published literature. The glass transition temperatures of all developed systems show insignificant differences and are well below application as desirable for developing PSA products. Also, these values closely match Fox equation estimates and are in good accord with experimental values. Surface characteristics like surface energy and interfacial adhesion with Al substrate have been predicted. A ∼79 % increment in surface energy with AEME content ensures good substrate wettability and thermodynamic work of adhesion. The interaction energy with Al substrate has been increased by ∼365 % with addition of AEME reflecting improved adhesion strength and enhanced tackiness of the PSA copolymer. AEME provides polar groups like acrylate and hydroxyl groups, which helps improve adhesion strength. The polar groups associated with AEME and increased crosslinking density enhanced mechanical properties of developed PSA systems. This computational research lays the path for developing innovative bio-based PSAs used in adhesive bandages and transdermal patches.