Rational modification of xanthan gum based on assistance of molecular dynamics simulation

Graft copolymerization is an effective approach to improve performance of polysaccharide. However, selecting the most suitable modification strategy can be challenging due to the intricate molecular structure. Rational design through computer aided molecular dynamics (MD) simulations requires substantial computational resources. This study designed a simplified MD simulation strategy and suggested that grafting acrylamide (AM) could effectively adjust the molecular conformation of xanthan gum (XG) and its derivatives, thus regulating its viscosity and gelation properties. To rationally modify XG, a uniform experimental design was applied to tune the grafting ratios ranging from 72 % to 360 %, resulting in XG-AM solutions with viscosity ranging from 9 to 104 mPa•s at a concentration of 0.3 %. XG-AM was crosslinked by acid phenolic resin to generate gel with the viscosity of 7890 mPa·s in 3 days, which was 13 times the viscosity of unmodified XG. The controllable gelation will enhance the efficacy of XG-AM in oil recovery. By integrating rational selection of grafting strategies based on simplified MD simulation of polysaccharide derivatives and controllable grafting modification with specified grafting rates, customized production of polysaccharide derivatives can meet the requirements of a diverse range of applications.