University of Oulu

Temperature-dependent chemical shift in the aqueous solution of xenon

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Author: Peuravaara, Petri1
Organizations: 1University of Oulu, Faculty of Science, Physics
Format: ebook
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 1 MB)
Pages: 51
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Language: English
Published: Oulu : P. Peuravaara, 2017
Publish Date: 2017-05-23
Thesis type: Master's thesis
Tutor: Vaara, Juha
Lantto, Perttu
Reviewer: Vaara, Juha
Lantto, Perttu
At standard pressure, the chemical shift of Xe-129 in an aqueous solution of xenon exhibits a maximum as a function of temperature at 311 K, which is in contrast to the well-known density maximum of water at 277 K. In the present work, this phenomenon is studied by means of a molecular dynamics simulation, where the xenon chemical shift is computed quantum-chemically for snapshots of the simulation trajectory. Also, a simple semianalytical model is developed in which the water around the xenon atom is interpreted to form a shell of uniform density. Both approaches are found to be able to qualitatively reproduce the maximum. In addition, the chemical shift in the semianalytical model is seen to result as a product of the local water density around the xenon and a term corresponding to the xenon-water collision energetics. The latter term can be seen to shift the location of the maximum up in temperature, as compared to the temperature of maximum density.
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Copyright information: © Petri Peuravaara, 2017. This publication is copyrighted. You may download, display and print it for your own personal use. Commercial use is prohibited.