title: Structure and dynamics of orientational defects in ice I.
abstract: Orientational defects in hexagonal ice were investigated using molecular dynamics simulations. Energy relaxation during L- and D-defect migration was shown to be associated with improved alignment of water molecules along the local electric fields. Two new forms of defects, an "L+D complex," and a "5+7 defect," were characterized. These forms appear in ice trajectories close to the melting point, and in the course of L- and D-pair recombination process. Defect pair recombination was shown to be a complex process, involving collective H-bond changes in groups of molecules.
authors.affiliation: The Fritz Haber Institute for Molecular Dynamics, The Hebrew University, Jerusalem 91904, Israel.
authors.forename: N
authors.initials: N
authors.lastname: Grishina
authors.forename: V
authors.initials: V
authors.lastname: Buch