#Thermodynamics calculator program code#

â–º A hybrid approach of CALPHAD and first-principles calculations is recommended. â–º Thermodynamic parameters for Snâ€“Sr system are obtained by CALPHAD method. â–º First-principles calculation of enthalpy of formation is carried out for each compound. Highlights: â–º All the literature data of Snâ€“Sr system is critically reviewed. Zhao, Jingrui Du, Yong Zhang, Lijun Wang, Aijun Zhou, Liangcai Zhao, Dongdong Liang, Jianlie Thermodynamic assessment of the Snâ€“Sr system supported by first-principles calculations Also included are descriptions of available databases for use in chemical thermodynamic studies and commercial codes for performing complex equilibrium calculations. The basic concepts for chemical thermodynamics are described and various current models for complex crystalline and liquid phases are illustrated. This chapter considers methods and techniques for computational modeling for nuclear materials with a focus on fuels. 33 Modeling: Computational Thermodynamics In order to calculate the inventory of chemical elements in the fuel, the list of nuclides and nuclear isomers modelled in SC11 had to be expanded from the list used by SOURCE 2.0. The Gibbs energy minimization requires the system temperature (T) and pressure (P), and the inventory of chemical elements (n) in the system. A prototype computer program (referred to as SC11) has been developed that uses a thermodynamic subroutine library to calculate thermodynamic equilibria using Gibbs energy minimization. This thesis is the result of extensive work based on these three factors. In the intervening years, the RMC model has been improved, the power of computers has increased significantly, and thermodynamic subroutine libraries have become available. To overcome the limitations of computers of that time, the implementation of the RMC model employed lookup tables to pre- calculated equilibrium conditions. SOURCE 2.0 has employed an early thermochemical model of irradiated uranium dioxide fuel developed at the Royal Military College of Canada. Starting in 1995, the computer program SOURCE 2.0 was developed by the Canadian nuclear industry to model fission-product release from fuel during such accidents. The chemistry of this interaction is an important mechanism to model in order to assess fission-product releases from fuel. Gases and steam from the coolant can enter the broken fuel sheath and interact with the fuel pellet surfaces and the fission-product inclusion on the fuel surface (including material at the surface of the fuel matrix). After fuel sheath failure, the barrier between the coolant and the fuel pellets is lost or impaired, gases and vapours from the fuel-to-sheath gap and other open voids in the fuel pellets can be vented. In such cases, the fuel heats up and the subsequent increased fission-gas release from the fuel to the gap may result in fuel sheath failure.

Implementation of a Thermodynamic Solver within a Computer Program for Calculating Fission-Product Release Fractionsĭuring some postulated accidents at nuclear power stations, fuel cooling may be impaired. No calculations were made for the supercritical region

#Thermodynamics calculator program code#

The code NASUPER calculates thermodynamic properties for super-heated sodium vapor only for low (< 1644 K) temperatures. Thermodynamic properties of saturated sodium vapor are calculated in the code NAVAPOR.

In the code SODIPROP, these properties are calculated for saturated and subcooled liquid sodium. The following thermodynamic properties have been calculated in these codes: enthalpy, heat capacity, entropy, vapor pressure, heat of vaporization, density, volumetric thermal expansion coefficient, compressibility, and thermal pressure coefficient. These calculations incorporate new critical parameters (temperature, pressure, and density) and recently derived single equations for enthalpy and vapor pressure. Three computer codes - SODIPROP, NAVAPOR, and NASUPER - were written in order to calculate a self-consistent set of thermodynamic properties for saturated, subcooled, and superheated sodium. International Nuclear Information System (INIS) Partial functions and derivatives from formulas based on statistical mechanics are provided by the program which is written in FORTRAN 4 and MAP.Ĭomputer codes used in the calculation of high-temperature thermodynamic properties of sodium Computer program for calculation of ideal gas thermodynamic dataĬomputer program calculates ideal gas thermodynamic properties for any species for which molecular constant data is available.