Topological defects and bulk melting of hexagonal ice.

Donadio D; Raiteri P; Parrinello M

doi:10.1021/jp050690z

Back

Journal article

Topological defects and bulk melting of hexagonal ice.

Donadio D Computational Science, Department of Chemistry and Applied Biosciences, ETH Zürich, USI Campus, Via Buffi 13, CH-6900 Lugano, Switzerland. ddonadio@phys.chem.ethz.ch
Raiteri P
Parrinello M

2006-07-21

Published in:

The journal of physical chemistry. B. - 2005

English We use classical molecular dynamics combined with the recently developed metadynamics method [Laio, A.; Parrinello, M. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 20] to study the process of bulk melting in hexagonal ice. Our simulations show that bulk melting is mediated by the formation of topological defects which preserve the coordination of the tetrahedral network. Such defects cluster to form a defective region involving about 50 molecules with a surprisingly long lifetime. The subsequent formation of coordination defects triggers the transition to the liquid state.

Language