Computational modeling of polydecanediol-co-citrate using benzalkonium chloride-based hydrophobic eutectic solvents: COSMO-RS, reactivity, and compatibility insights

Abstract

Eutectic solvents (ESs) have been extensively explored in polymer chemistry. Nevertheless, studies utilizing ESs as a constituent of biodegradable poly(diol-co-citrate) (PDCA) polyesters are lacking in the literature. In this work, we propose utilizing benzalkonium chloride (BAC) based hydrophobic eutectic solvents (HESs) as a constituent of PDCAs. Spotting the light on the molecular-level interactions and mechanisms, a theoretical computational study was conducted to evaluate the feasibility of the process by exploiting a combination of geometrical optimizations, COSMO-RS quantum chemical calculations, density functional theory (DFT) calculations, reactivity calculations, and a blends compatibility study. The studied HES is comprised of dodecyldimethylbenzyl ammonium chloride (DDBAC) as an HBA and 1,10-decanediol (D10DO) as the diol HBD at a 1:3 M ratio. Based on the obtained results, it was found that DDBAC-based HESs can be considered as potential solvents for antimicrobial PDCAs. Additionally, the modeling framework reported in this work can be utilized for screening new types of ESs promoting an efficient design approach of new PDCAs with tailored properties based on the choice of the ES’s HBA.