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Proceedings ArticleDOI

Thermodynamic data to model the interaction between coolant and fuel in gen IV sodium cooled fast reactors

TLDR
In this paper, the authors show examples of where calculations of chemical and phase equilibria have been applied successfully to the long term storage of nuclear waste, phase formation during core meltdown and prediction of fission product release into the atmosphere.
Abstract
Understanding the behaviour of nuclear fuels in various environments is vital to the design and safe operation of nuclear reactors. While this is true if the reactor is operating within its design specification, it is even more so if accidents occur and the fuel is exposed to unexpected temperatures, pressures or chemical environments. It is clearly hazardous and costly to explore all such scenarios experimentally and therefore it is necessary to undertake modelling where possible using well-grounded theoretical approaches. This paper will show examples of where calculations of chemical and phase equilibria have been applied successfully to the long term storage of nuclear waste, phase formation during core meltdown and prediction of fission product release into the atmosphere. It will also highlight the development of thermodynamic data carried out during the European Metrology Research Project Metrofission required to model the potential interaction between the coolant, nuclear fuel, containment materials and atmosphere of a sodium cooled fast reactor.

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Citations
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Journal ArticleDOI

Metrology for new generation nuclear power plants - MetroFission

TL;DR: In this article, the authors presented the results of a multidisciplinary project, MetroFission, focused on improved temperature measurements, investigation of thermal properties of advanced materials, determination of new and relevant nuclear data and development of measurement techniques for radionuclides suitable for Generation IV power plants.
References
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Journal ArticleDOI

Ab initio molecular dynamics for liquid metals.

TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI

NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations

TL;DR: An overview of NWChem is provided focusing primarily on the core theoretical modules provided by the code and their parallel performance, as well as Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures.
Journal ArticleDOI

SGTE data for pure elements

TL;DR: In this article, the authors present the data for the condensed phases of 78 elements as currently used by SGTE (Scientific Group Thermodata Europe) as a sound basis for the critical assessment of thermodynamic data, thereby, perhaps, limiting unnecessary duplication of effort.
Book

Chemical thermodynamics of uranium

TL;DR: The NEA-TDB data base system as discussed by the authors is used for the extraction of the NEA TDB data set and its associated auxiliary data sets, such as ammonium, oxide, hydride and hydroxide species.
Book

Update on the chemical thermodynamics of uranium, neptunium, plutonium, americium and technetium

TL;DR: The NEA TDB Project Phase II Phase II Editor's note as discussed by the authors discusses new data selection for neptunium, plutonium, and technetium and discusses new auxiliary data selection.