Ice Nucleation and Zwitterionic Polymers: Ab Initio Investigations of Molecular Interactions

Ice formation and accumulation on solid surfaces have long presented a formidable challenge across a range of applications. To address this, anti-icing coatings have emerged as a promising solution, effectively reducing ice formation and adhesion. Notably, the recent development of zwitterionic polymer coatings has gained significant attention due to their outstanding anti-icing performance, making them prime candidates for anti-icing applications. In our study, we used Density Functional Theory (DFT) to gain a comprehensive understanding of ice nucleation and its structural properties when interacting with zwitterionic polymers. We delved into various ice clusters, exploring the spectrum of ice structures in the nucleation process. Our focus was on four zwitterionic polymers: poly-sulfobetaine (polySB), structural quasi-isomers of poly-sulfobetaine methacrylates (polySBi), poly-phosphorylcholine (polyMPC), and poly(carboxybetaine acrylamide) (polyCBAA). Our findings reveal the intricate molecular mechanisms responsible for their anti-icing prowess, shedding light on the fundamental interactions between ice and these polymers. This research sets the stage for the development of next-generation anti-icing materials, offering valuable insights to the materials science community.