An ab initio investigation of lead (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 Anzelj, Dijana
dc.date.accessioned 2016-06-09T13:46:21Z
dc.date.available 2016-06-09T13:46:21Z
dc.date.issued 2016
dc.identifier.other QD181 P3 A59 2016
dc.identifier.uri http://library2.smu.ca/handle/01/26515
dc.description vii, 169 leaves : ill. (chiefly col.) ; 29 cm.
dc.description Includes abstract.
dc.description Includes bibliographical references (leaves 161-169).
dc.description.abstract Supercritical Water Cooled Reactor (SCWR), direct-cycle pressure tube reactor, is the Generation IV conceptual design. SCWR operates at 25 MPa and 650 ºC and offers significant advances of sustainable energy production, safety, and proliferation resistance. Under extreme conditions, traces of heavy metals could dissolve from the construction material and form complexes with surrounding anions and deposit within reactor, causing corrosion. Lead is the metal of interest because it exists as an impurity within construction material and causes embrittlement. It is essential to predict and control water chemistry to ensure the sustainability of SCWR. Pressurized and heated solutions are challenging for experimental research; computational method becomes a key research tool. Comprehensive ab initio calculations were performed on lead (II) complexes containing water, chloride, hydroxide and ammonia ligands. Results compare favourably to literature data, where available. The best candidates for corrosion products are:[Pb(H[subscript 2]O)[subscript 8]] [superscript 2+]; [Pb(OH)[subscript 2] and [PbCl[subscript 2]] and their hydration products. en_CA
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dc.description.provenance Made available in DSpace on 2016-06-09T13:46:21Z (GMT). No. of bitstreams: 2 Anzelj_Dijana_MASTERS_2016.pdf: 1901557 bytes, checksum: 3442c96dfa14a81472e9a011c8c92cb6 (MD5) Anzelj_Dijana_MASTERS_2016_Supplementary_Materials.pdf: 1594461 bytes, checksum: ec097bd56158f2eaddfde649701e7a25 (MD5) Previous issue date: 2016-04-15 en
dc.language.iso en en_CA
dc.publisher Halifax, N.S. : Saint Mary's University
dc.subject.lcc QD181.P3
dc.subject.lcsh Lead compounds
dc.subject.lcsh CANDU reactors
dc.subject.lcsh Water cooled reactors -- Corrosion
dc.title An ab initio investigation of lead (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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