DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Studies of Ni-Cr complexation in FLiBe molten salt using machine learning interatomic potentials

Journal Article · · Journal of Molecular Liquids

Not Available

Sponsoring Organization:
USDOE Office of Nuclear Energy (NE)
OSTI ID:
2327039
Journal Information:
Journal of Molecular Liquids, Journal Name: Journal of Molecular Liquids Journal Issue: C Vol. 400; ISSN 0167-7322
Publisher:
ElsevierCopyright Statement
Country of Publication:
Netherlands
Language:
English

References (30)

Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential journal November 2020
Corrosion of Si, C, and SiC in molten salt journal January 2019
A Comparison of Methods to Compute the Potential of Mean Force journal January 2007
Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials journal January 2016
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Atomic cluster expansion for accurate and transferable interatomic potentials journal January 2019
Redox potential control in molten salt systems for corrosion mitigation journal November 2018
Metal Cation Complexation with Natural Organic Matter in Aqueous Solutions: Molecular Dynamics Simulations and Potentials of Mean Force journal October 2010
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Potential of mean force by constrained molecular dynamics: A sodium chloride ion-pair in water journal August 1991
Thermophysical properties of FLiBe using moment tensor potentials journal December 2022
Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set journal May 2024
A general approach for determination of acceptable FLiBe impurity concentrations in Fluoride-Salt Cooled High Temperature Reactors (FHRs) journal March 2019
Lithium chloride ionic association in dilute aqueous solution: a constrained molecular dynamics study journal February 2004
Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation journal January 2023
Molecular dynamics simulation on ion-pair association of NaCl from ambient to supercritical water journal October 2010
Observed Redox Potential Range of Li 2 BeF 4 Using a Dynamic Reference Electrode journal September 2016
Removing systematic errors in interionic potentials of mean force computed in molecular simulations using reaction-field-based electrostatics journal March 2009
Effect of metal fluorides on the corrosion of structural materials in molten LiF-NaF-KF journal April 2023
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons journal April 2010
Thermodynamic and Transport Properties of LiF and FLiBe Molten Salts with Deep Learning Potentials journal November 2021
Quadrupole Polarization in Simulations of Ionic Systems:  Application to AgCl journal January 1996
Investigation of impurity driven corrosion behavior in molten 2LiF-BeF2 salt journal September 2020
Active learning strategies for atomic cluster expansion models journal April 2023
Experimentally Consistent Ion Association Predicted for Metal Solutions from Free Energy Simulations journal June 2010
A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 2. Potential development and properties prediction of ZnCl2-NaCl-KCl ternary salt for CSP journal February 2021
Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I journal January 1964
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales journal February 2022
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal April 2007
Modeling LiF and FLiBe Molten Salts with Robust Neural Network Interatomic Potential journal May 2021