(720h) Simulation Studies of Zwitterionic Materials for Antibiofouling from Quantum and Atomistic Scales

Biofouling occurs through the attachment of biomolecules and microorganisms, such as bacteria, mussels, barnacles, algae and seaweed, onto ship hulls, and gives rise to an increase in the hydrodynamic drag on vessels’ sailing, while causing pitting and crevice corrosion of vessels’ metal surfaces. Antibiofouling is also a critical issue in the applications of biomedical engineering. Zwitterionic materials, which contain an equal number of oppositely charged moieties with a net neutral charge, have emerged as a class of highly effective ultralow fouling biomedical and engineering materials. In this work, we performed ab initio and atomistic molecular dynamics simulations to study zwitterionic materials such as trimethylamine N-oxide (TMAO)-derived (pTMAO) and poly(phosphorylcholine) (pPC) zwitterionic polymers. Our study provided quantitative analyses of the zwitterionic materials’ interactions with water, electrolytes and proteins. Our study demonstrated electrostatically induced hydration layer, surfaces coated with zwitterionic polymers exhibit strong resistance to nonspecific protein adsorption. We also showed surface’s biofouling-combating functionality can be controlled by surface’s morphology and chemistry. Our fundamental study revealed antibiofouling mechanism of zwtterionic materials from both quantum and atomistic scales and also provided the guidance of the coating surface design.