Effect of interfacial dipole on heterogeneous ice nucleation

Abstract

In this work, we performed molecular dynamics simulations of ice nucleation on a rigid surface model of cubic zinc blende structure with different surface dipole strength and orientation. Our results show that, although substrates are excellently lattice-matched to cubic ice, ice nucleation merely occurred as the interfacial water molecules (IWs) show identical or similar orientations to that of water molecules in cubic ice. Free energy landscapes revealed that, as substrates have non-suitable dipole strength/orientation, there exist large free energy barriers for rotating dipole IWs to the right orientation to trigger ice formation. This study stresses that, beyond the traditional view of lattice match and the similarity of lattice length between the substrate and new-formed crystal, the similarity between molecular orientations of interfacial component and component in the specific new-formed crystalline face is also critical for promoting ice nucleation.

Keywords: heterogeneous ice nucleation; interfacial dipole; interfacial water molecules.