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Role Of Surface Factors On Heterogeneous Ice Nucleation, Brittany Glatz

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Heterogeneous ice nucleation is the primary pathway for ice formation. However, the detailed molecular mechanisms by which surfaces promote or hinder ice nucleation are not well understood. We present results from extensive molecular dynamics and forward flux sampling (FFS) simulations of ice nucleation near modified surfaces. The surfaces are modified to investigate the effects of different surface factors on the rate and mechanism of ice nucleation. We find that the surface charge distribution has significant effects on ice nucleation. We also investigate the interplay of surface lattice and hydrogen bonding properties in affecting ice nucleation. We find that lattice matching …