AB INITIO INVESTIGATION OF CHLOROAQUALEAD (II) COMPLEXES AS POSSIBLE CORROSION PRODUCTS IN SUPER CRITICAL WATER COOLED REACTOR (SCWR)
39th Annual CNS-CNA Student Conference - 2015 June 01


Presented at:
39th Annual CNS-CNA Student Conference
2015 June 01
Location:
Toronto, Canada
Session Title:
Student Session

Authors:
D. Anzelj (Saint Mary's Univeristy)
C. Pye (Saint Mary's Universty)
  

Abstract

One of the undesirable processes hindering development of Generation IV SCWR is the possibility of corrosion of construction material. Formation of corrosion products such as metal-ligand complexes is poorly understood both experimentally and computationally. It is essentialto predict and control its water chemistry to ensure sustainability of SCWR. Pressurized and heated solutions are challenging for experimental research; computational method becomes an important research tool. A series of ab initio calculations of chloroaqualead (II) complexes have been performed at HF, MP2 and B3LYP levels of theory with CEP-121G, LANL2DZ, SDD basis sets for Pb and 6-31G*, 6-31+G*, 6-311+G* for water.

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