Type
Text
Type
Thesis
Advisor
Dawber, Matthew | Fernandez-Serra, Maria V | Allen, Philip | Kiryluk, Joanna.
Date
2014-12-01
Keywords
Physics | Direct Method, Hexagonal Ice, Molecular Dynamics, Thermal Conductivity, TIP4P/2005f
Department
Department of Physics.
Language
en_US
Source
This work is sponsored by the Stony Brook University Graduate School in compliance with the requirements for completion of degree.
Identifier
http://hdl.handle.net/11401/76728
Publisher
The Graduate School, Stony Brook University: Stony Brook, NY.
Format
application/pdf
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. | 77 pages
Recommended Citation
Siebert, Jonathan Tammo, "The Influence of Proton Order on the Thermal Conductivity of Ice" (2014). Stony Brook Theses and Dissertations Collection, 2006-2020 (closed to submissions). 2609.
https://commons.library.stonybrook.edu/stony-brook-theses-and-dissertations-collection/2609