Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature

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Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature. / Rijpstra, Kim; Deyne, Andy Van Yperen-De; Waroquier, Michel; Speybroeck, Veronique Van; Cottenier, Stefaan; Aerts, Alexander (Peer reviewer).

In: Journal of Nuclear Materials, Vol. 03, 18.12.2014, p. 288-295.

Research output: Contribution to journalArticle

Harvard

Rijpstra, K, Deyne, AVY-D, Waroquier, M, Speybroeck, VV, Cottenier, S & Aerts, A 2014, 'Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature', Journal of Nuclear Materials, vol. 03, pp. 288-295. https://doi.org/10.1016/j.jnucmat.2014.11.064

APA

Rijpstra, K., Deyne, A. V. Y-D., Waroquier, M., Speybroeck, V. V., Cottenier, S., & Aerts, A. (2014). Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature. Journal of Nuclear Materials, 03, 288-295. https://doi.org/10.1016/j.jnucmat.2014.11.064

Vancouver

Rijpstra K, Deyne AVY-D, Waroquier M, Speybroeck VV, Cottenier S, Aerts A. Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature. Journal of Nuclear Materials. 2014 Dec 18;03:288-295. https://doi.org/10.1016/j.jnucmat.2014.11.064

Author

Rijpstra, Kim ; Deyne, Andy Van Yperen-De ; Waroquier, Michel ; Speybroeck, Veronique Van ; Cottenier, Stefaan ; Aerts, Alexander. / Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature. In: Journal of Nuclear Materials. 2014 ; Vol. 03. pp. 288-295.

Bibtex - Download

@article{57d47aaf12904398a45f6bf822e2c69e,
title = "Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature",
abstract = "Quantum-chemical calculations at several levels of theory were used to assess the stability at different temperatures of a set of 13 binary and ternary Po-containing molecules that could possibly be formed in an environment with lead, bismuth, oxygen and water. The conclusions are that especially PoPb, PbPoO and PoOH and to a lesser extent Po2 and PoO are stable. These small molecules are therefore likely to be found near the Lead-Bismuth eutectic (LBE) coolant at operational temperatures in a heavy liquid metal cooled fission reactor. In contrast, Po3 and PoBi are unlikely to be present under the assumed conditions. Several stability criteria, such as the dissociation into free atoms or into molecular fragments at realistic Po-concentrations or in the thermodynamic limit are discussed at different temperatures. The results obtained with a medium level of theory (Density Functional Theory, PBE0 with relativistic effective core potentials) show good qualitative correspondence with calculations performed at a much higher level of theory (Multi Reference Configuration Interaction, with spin–orbit coupling and scalar relativistic Hamiltonian)",
keywords = "Ab initio methods, Po-containing molecules, MYRRHA, LBE, polonium-210",
author = "Kim Rijpstra and Deyne, {Andy Van Yperen-De} and Michel Waroquier and Speybroeck, {Veronique Van} and Stefaan Cottenier and Alexander Aerts",
note = "SCORE=10",
year = "2014",
month = "12",
day = "18",
doi = "10.1016/j.jnucmat.2014.11.064",
language = "English",
volume = "03",
pages = "288--295",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",

}

RIS - Download

TY - JOUR

T1 - Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature

AU - Rijpstra, Kim

AU - Deyne, Andy Van Yperen-De

AU - Waroquier, Michel

AU - Speybroeck, Veronique Van

AU - Cottenier, Stefaan

A2 - Aerts, Alexander

N1 - SCORE=10

PY - 2014/12/18

Y1 - 2014/12/18

N2 - Quantum-chemical calculations at several levels of theory were used to assess the stability at different temperatures of a set of 13 binary and ternary Po-containing molecules that could possibly be formed in an environment with lead, bismuth, oxygen and water. The conclusions are that especially PoPb, PbPoO and PoOH and to a lesser extent Po2 and PoO are stable. These small molecules are therefore likely to be found near the Lead-Bismuth eutectic (LBE) coolant at operational temperatures in a heavy liquid metal cooled fission reactor. In contrast, Po3 and PoBi are unlikely to be present under the assumed conditions. Several stability criteria, such as the dissociation into free atoms or into molecular fragments at realistic Po-concentrations or in the thermodynamic limit are discussed at different temperatures. The results obtained with a medium level of theory (Density Functional Theory, PBE0 with relativistic effective core potentials) show good qualitative correspondence with calculations performed at a much higher level of theory (Multi Reference Configuration Interaction, with spin–orbit coupling and scalar relativistic Hamiltonian)

AB - Quantum-chemical calculations at several levels of theory were used to assess the stability at different temperatures of a set of 13 binary and ternary Po-containing molecules that could possibly be formed in an environment with lead, bismuth, oxygen and water. The conclusions are that especially PoPb, PbPoO and PoOH and to a lesser extent Po2 and PoO are stable. These small molecules are therefore likely to be found near the Lead-Bismuth eutectic (LBE) coolant at operational temperatures in a heavy liquid metal cooled fission reactor. In contrast, Po3 and PoBi are unlikely to be present under the assumed conditions. Several stability criteria, such as the dissociation into free atoms or into molecular fragments at realistic Po-concentrations or in the thermodynamic limit are discussed at different temperatures. The results obtained with a medium level of theory (Density Functional Theory, PBE0 with relativistic effective core potentials) show good qualitative correspondence with calculations performed at a much higher level of theory (Multi Reference Configuration Interaction, with spin–orbit coupling and scalar relativistic Hamiltonian)

KW - Ab initio methods

KW - Po-containing molecules

KW - MYRRHA

KW - LBE

KW - polonium-210

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/19573331

U2 - 10.1016/j.jnucmat.2014.11.064

DO - 10.1016/j.jnucmat.2014.11.064

M3 - Article

VL - 03

SP - 288

EP - 295

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

ER -

ID: 1423038