Effect of interfacial dipole on heterogeneous ice nucleation

In this letter, we performed molecular dynamics simulations of ice nucleation on a rigid surface model cubic zinc blende structure with different dipole strength and orientation. It follows that, despite the excellent lattice match between substrates, happened only when interfacial water molecules (IWs) have same or similar orientations as that in ice. The free energy landscapes revealed for substrates improper strength/orientation, large barriers arose to prevent IWs rotating right orientation trigger formation. Our results suggest traditional concept match, similarity length substrate new-formed crystalline, should be extended broader include component specific crystalline face.