Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 120, Issue 11, Pages 5217-5225Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1647523
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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. (C) 2004 American Institute of Physics.
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