Force Field Optimization for Molten Salts

ORAL

Abstract

With the inclusion of Molten Salt Reactors (MSRs) in the selection of Generation IV Nuclear Reactors (Gen IV - a selection of nuclear reactor designs to be researched for commercial applications), molten salts have come into focus. The primary use of molten salts is as coolant for MSRs. In-lab testing of various salt mixtures has proven to be difficult with issues including safety hazards and time constraints. Due to these complications, simulation techniques, like molecular dynamics (MD), are a viable option for testing. Atomic level simulations are a well-researched field primarily due to its heavy use in biophysical and material science research, but the necessary forcefields for molten salts are still lacking in quality. Here, we will discuss current shortcomings in available molten salt forcefields and approaches that will lead to better parametrization. We will also present how improved MD can be used to derive relevant thermodynamical properties, necessary for MSR design regulatory approval.

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Authors

  • Talmage Porter

    Brigham Young University

  • Dennis Della Corte

    Brigham Young University

  • Barry Ritchie

    University of New Mexico, Ion Linac Systems, Tech-X Corporation, Los Alamos National Laboratory, Ronald Reagan UCLA Medical Center, Brigham Young University, Brigham Young University - Provo, United States Air Force Academy, university of Michigan, SISSA, Trieste, Stanford University, Worcester Polytechnic Institute, Grinnell College, Department of Physics, Arizona State University, Brookhaven National Laboratory, University of Southern California, Argonne National Laboratory, Department of Electrical and Computer Engineering, University of New Mexico, Department of Electrical and Computer Engineering and Department of Mechanical Engineering, University of New Mexico, Lock Haven University, Illinois State University, Department of Physics, Utah State University, Logan, Utah, 84322, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003, USA, Department of Materials, Devices, and Energy Technologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA, Kyoto University, University of Guadalajara, University of Florida, Embry-Riddle Aeronautical University, Air Force Research Laboratory, Space Vehicles Directorate, Assurance Technology Corporation, Carlisle, MA, Georgia Tech Research Institute, Atlanta, GA, Utah State University, Georgia Institute of Technology, University of Tennessee, Knoxville, Arizona State University, Department of Physics, United States Air Force Academy, 80840 USAFA, CO, USA, Shaffer Consulting Inc, Max Planck Institute for Astrophysics, Harvard University, Max Planck Institute for Gravitational Physics, Albert Einstein Institute, ASU