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Determining the Ice-binding Planes of Antifreeze Proteins by Fluorescence-based Ice Plane Affinity
Published on: January 15, 2014
Structure and energetics of molecular point defects in ice Ih
Maurice de Koning1, Alex Antonelli, Antonio J R da Silva
1Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, Unicamp, Caixa Postal 6165, 13083-970 Campinas, São Paulo, Brazil.
Abstract:
We present a first-principles study of the molecular vacancy and three distinct molecular interstitial structures in ice Ih. The results indicate that, due to its bonding to the surrounding hydrogen-bond network, the bond-center (Bc) configuration is the favored molecular interstitial in ice Ih. A comparison between the vacancy and the Bc interstitial suggests that the former is the predominant molecular point defect for T approximately < 200K although a crossover scenario in which the latter becomes favored below the melting point is conceivable.
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