Calculating Thermochemical Equilibrium for Multiphysics Simulations of Nuclear Material

Speaker: Parikshit Bajpai (MCSC)

Abstract: Modelling and simulation is playing a key role in design and development of advanced nuclear reactors and computational thermodynamics is an important part of such simulations as it provides the driving forces, material properties and boundary conditions for many physical phenomena such as corrosion. A new equilibrium thermodynamic solver, Yellowjacket-GEM, has been developed to add native equilibrium thermodynamic capability to the multiphysics simulation framework MOOSE. Mathematically, computing thermodynamic equilibrium is a non-linear, non-convex optimisation problem and this presentation will focus on the challenges faced in the development with a focus on the global optimisation algorithms used in the research.