An ab initio study of Cobalt(II) complexes as possible corrosion products in a CANDU supercritical water-cooled reactor (SCWR)

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dc.contributor.advisor Pye, Cory C.
dc.creator Whynot, Daniel Charles Murray
dc.date.accessioned 2013-02-18T19:39:18Z
dc.date.available 2013-02-18T19:39:18Z
dc.date.issued 2012
dc.identifier.other QD181 C6 W48 2012
dc.identifier.uri http://library2.smu.ca/xmlui/handle/01/24828
dc.description ix, 122 leaves : ill. (some col.) ; 29 cm. + 1 computer disk en_CA
dc.description Includes abstract and appendices.
dc.description Includes bibliographical references (leaves 120-122).
dc.description.abstract Atomic Energy of Canada Limited and CANDU are currently developing a Gen-IV Supercritical Water-cooled Reactor (SCWR). The SCWR offers advantages of increased thermal efficiency and sustainability, but at the cost of operating under extreme conditions (650°C and 25 MPa). Under these conditions, transition metals from the construction materials could dissolve and form complexes with surrounding anions and reprecipitate on the pipes and valves of the reactor, causing corrosion. Cobalt is one transition metal of interest because it exists in small quantities in many metal alloys and becomes highly reactive when bombarded with neutrons. Comprehensive ab initio computational studies were performed on cobalt(II) complexes containing water, chloride, hydroxide and ammonia ligands. For all molecules studied, optimized geometries were obtained as well as vibrational stretching frequencies, which were compared to experimental data, where possible, so that the most likely species to exist inside the reactor could be predicted. en_CA
dc.description.provenance Submitted by Dianne MacPhee (dianne.macphee@smu.ca) on 2013-02-18T19:39:18Z No. of bitstreams: 0 en
dc.description.provenance Made available in DSpace on 2013-02-18T19:39:18Z (GMT). No. of bitstreams: 0 Previous issue date: 2012 en
dc.language.iso en en_CA
dc.publisher Halifax, N.S. : Saint Mary's University en_CA
dc.subject.lcc QD181.C6
dc.subject.lcsh Cobalt compounds
dc.subject.lcsh Water cooled reactors -- Corrosion
dc.title An ab initio study of Cobalt(II) complexes as possible corrosion products in a CANDU supercritical water-cooled reactor (SCWR) en_CA
dc.type Text en_CA
thesis.degree.name Master of Science in Applied Science
thesis.degree.level Masters
thesis.degree.discipline Chemistry
thesis.degree.grantor Saint Mary's University (Halifax, N.S.)
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