Poster: An ab initio investigation of the cellulose-ice interface: towards controlled ice nucleation

Controlling the ice formation is critical to safe infrastructure design across the globe, as unwanted ice formation and its subsequent thawing can lead to catastrophic structural failures. Cellulosic hydrogels have been experimentally shown to modify the ice-nucleation kinetics by disrupting the water structure as it cools down to crystalize into ice, but the mechanistic origins of the process remains unknown. In the present work, our goal is to develop a multiscale understanding of these processes at the ice-cellulose interface from the atomic scale to the mesoscale. Here, we discuss the energetics of the cellulose-ice interface in detail by focusing on the hexagonal ice—cellulose Iβ using ab initio density functional theory (DFT) calculations by first determining the interfacial energies for various adsorption sites. Secondly, we use our findings to inform a coarse-grained model of water-polymer system with around 10,000 water molecules to examine the water-polymer interaction at room temperatures and varying pressures. Our results show that the resulting coarse-grained models based on the DFT description of the cellulose-ice interface suggest that polymer interaction can impede ice formation to varying degrees depending on the length of the polymer chains in our coarse-grained simulations. Finally, we discuss how this finding could be used to control ice-formation.