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Title: The Influence of Proton Order on the Thermal Conductivity of Ice
Authors: Fernandez-Serra, Maria V
Siebert, Jonathan Tammo
Department of Physics.
Dawber, Matthew
Allen, Philip
Kiryluk, Joanna.
Issue Date: 1-Dec-2014
Publisher: The Graduate School, Stony Brook University: Stony Brook, NY.
Abstract: Water is one of the most important reasons for the possibility of life on earth. Even though water and ice have been in the focus of countless studies they are far from being understood. Despite their simple molecular structure, especially the ability of the molecule to form hydrogen bonds leads to a variety of interesting properties. One of them is the density maximum of water in its liquid state. This is caused by the hydrogen bound hexagonal structure of low pressure ice. In this work the influence of proton ordering on the thermal conductivity of hexagonal ice is examined. It is experimentally impossible to achieve a pure sample of proton ordered hexagonal ice because of the frozen proton mobility at low temperatures. Therefore, in this work, proton ordered and unordered ice is studied using non-equilibrium molecular dynamics simulations. Proton ordered and unordered cells are simulated at different tempera- tures. The used empirical force field model is shown to reproduce the ex- perimentally expected increase of the thermal conductivity for the ordered cells. Also the increase of thermal conductivity for lower temperatures is reproduced qualitatively.
Description: 77 pg.
Appears in Collections:Stony Brook Theses and Dissertations Collection

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