ProgramMaster Logo
Conference Tools for Materials Science & Technology 2020
Register as a New User
Submit An Abstract
Propose A Symposium
Presenter/Author Tools
Organizer/Editor Tools
About this Abstract
Meeting Materials Science & Technology 2020
Symposium Thermodynamics of Materials in Extreme Environments
Presentation Title Effect of Physically Determined Coordination-numbers for Modeling Molten Salt Fuels Using the Modified Quasi-chemical Model (MQM)
Author(s) Matthew Christian, Juliano Pinto, Theodore Besmann, Timothy Lynch, Wilson Chiu, Nancy Birkner, Kyle Brinkman
On-Site Speaker (Planned) Matthew Christian
Abstract Scope Accurately modeling the thermochemical properties of fuel-coolant in molten salt reactors (MSRs) is critical to simulating conditions under operating and accident scenarios. The modified quasi-chemical model (MQM) is frequently used to represent the molten salt’s thermochemical state as it accounts for short-range ordering that arises from strong ionic interactions via atomic coordination numbers. The values for each atomic species are typically approximated from representative crystalline phases and thus may not be reflective of the molten state. Therefore, the short-range ordering imposed by the coordination numbers may not accurately yield Gibbs energies for the liquid and result in incorrect phase relations for molten salt mixtures. In this presentation, we will show how using coordination numbers, predicted by density-functional theory (DFT) and confirmed with experiment, influences modeled phase diagrams generated using MQM for the melt.


Ab-initio Studies of Point Defects in Alumina under Electrochemical Conditions
Density Functional Theory Modeling on the Positive Effect of H2O in Hydrogen Oxidation Reaction on Perovskite Anode for Solid-oxide Fuel Cells
Effect of Physically Determined Coordination-numbers for Modeling Molten Salt Fuels Using the Modified Quasi-chemical Model (MQM)
Ellingham Diagram to Assess Synthesis Conditions and Chemical Stability of Ceramic Membranes under Operational Conditions
Exploring Extreme Environments via In-situ Electron Microscopy
Helium Irradiation of Gd2Zr2O7 Defect-fluorite Ceramics: Interfacial Phenomena and Radiation Resistance
Improved CMAS Resistance of Environmental Barrier Coatings via Tailoring Phase and Composition of Mixed Rare Earth Silicates
Molecular Modeling of Surface Exchange Mechanisms in Solid Oxide Fuel Cell Cathodes
Nanomaterials from Geopolymer, a Low-temperature Ceramics
Pressure-induced Anomalous Phase Transition Behavior in Layered Tellurene
Stabilities and Ultrafast Dynamics of Sub-nanometer Metal Oxide Clusters
The LiF–ZrF4 System Revisited - An Updated Thermodynamic Description Using New Information Data
Thermochemical Modeling of Molten Salt Systems for Reactors and Simulations with the Molten Salt Thermodynamic Database
Thermodynamic Modelling of Vacancies in Zirconium Carbide
Thermodynamics and Elastic Properties of Cerium Doped Yttrium Aluminum Garnets

Questions about ProgramMaster? Contact