Thermochemical calculations predictive power

Tetranuclear clusters, 815-816 Thermal ellipsoids, 234, 724 Thermochemical calculations, predictive power of, 127-129 Thermochemical radii. 117 Thermodynamics, and chelate effect. 523... 

Thermochemical Equilibrium Predictions. As described in the Plasma Composition section, above, a full range of composition calculations were made assuming thermochemical equilibrium. These calculations predicted that the plasma composition within the RF. coil would be dominated by atomic species for the specific power input used in this study. Perhaps the following additional consideration of these theoretical predictions can elucidate the processes occurring during rapid quench. 

The principal feature of this relationship is that F values are derived solely from molecular formulae and chemical structures and require no prior knowledge of any physical, chemical or thermochemical properties other than the physical state of the explosive that is, explosive is a solid or a liquid [72]. Another parameter related to the molecular formulae of explosives is OB which has been used in some predictive schemes related to detonation velocity similar to the prediction of bri-sance, power and sensitivity of explosives [35, 73, 74]. Since OB is connected with both, energy available and potential end products, it is expected that detonation velocity is a function of OB. As a result of an exhaustive study, Martin etal. established a general relation that VOD increases as OB approaches to zero. The values of VOD calculated with the use of these equations for some explosives are given in the literature [75] and deviations between the calculated and experimental values are in the range of 0.46-4.0%. 

As shown in Table 4.2, large break LOCA events involve the most physical phenomena and, therefore, require the most extensive analysis methods and tools. Typically, 3D reactor space-time kinetics physics calculation of the power transient is coupled with a system thermal hydraulics code to predict the response of the heat transport circuit, individual channel thermal-hydraulic behavior, and the transient power distribution in the fuel. Detailed analysis of fuel channel behavior is required to characterize fuel heat-up, thermochemical heat generation and hydrogen production, and possible pressure tube deformation by thermal creep strain mechanisms. Pressure tubes can deform into contact with the calandria tubes, in which case the heat transfer from the outside of the calandria tube is of interest. This analysis requires a calculation of moderator circulation and local temperatures, which are obtained from computational fluid dynamics (CFD) codes. A further level of analysis detail provides estimates of fuel sheath temperatures, fuel failures, and fission product releases. These are inputs to containment, thermal-hydraulic, and related fission product transport calculations to determine how much activity leaks outside containment. Finally, the dispersion and dilution of this material before it reaches the public is evaluated by an atmospheric dispersion/public dose calculation. The public dose is the end point of the calculation. 

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