Computational screening of renewably sourced polyalkylene glycol plasticizers for nylon polyamides

Abstract

A high-throughput computational method is used to screen new plasticizers for nylon polyamides. Condensed-phase molecular dynamic simulations are used to describe the interaction of the plasticizer and the polymer. A radial distribution function is utilized to quantify the degree of hydrogen bonding between plasticizer and polymer and to correlate it to the reduction in flexular (flex) modulus of the plasticized polymer. Hildebrand and Hansen solubility parameters are obtained from simulations on pure single-component systems to quantify the compatibility of plasticizer and polymer. We have screened 27 candidates within nine classes of polyalkylene glycol polyamide plasticizers (including monobenzoate and dibenzoate esters) and compared them with n-butylbenzenesulfonamide. The validity of the theoretical predictions is verified experimentally. The water soluble, low-molecular weight poly(1,3-propanediol) is shown to be an effective plasticizer, which reduces flex modulus of both nylon-6 and nylon-12, while maintaining polymer compatibility. Poly(1,3-propanediol) is a renewably sourced, biodegradable plasticizer that offers a sustainable solution to both fossil fuel and renewably sourced polyamides. Copyright © 2015 John Wiley & Sons, Ltd.