Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Modeling LiF and FLiBe Molten Salts with Robust Neural Network Interatomic Potential

Journal Article · · ACS Applied Materials and Interfaces
 [1];  [2];  [3];  [2];  [3]
  1. Department of Chemical Engineering, University of Massachusetts Lowell, Lowell, Massachusetts 01854, United States, Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
  2. Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
  3. Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States, Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
Not Available
Research Organization:
Univ. of Massachusetts, Lowell, MA (United States)
Sponsoring Organization:
USDOE; USDOE Office of Nuclear Energy (NE)
Grant/Contract Number:
NE0008751
OSTI ID:
1784404
Alternate ID(s):
OSTI ID: 1785626
Journal Information:
ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 21 Vol. 13; ISSN 1944-8244
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (51)

First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems journal August 2017
Second generation Car-Parrinello molecular dynamics: Second-generation Car-Parrinello molecular dynamics journal July 2014
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Including many-body effects in models for ionic liquids journal February 2012
Molten fluorides for nuclear applications journal December 2010
Strong scaling of general-purpose molecular dynamics simulations on GPUs journal July 2015
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics journal July 2018
PANNA: Properties from Artificial Neural Network Architectures journal November 2020
Molten carbonates for advanced and sustainable energy applications: Part II. Review of recent literature journal November 2016
First-principles molecular dynamics modeling of the molten fluoride salt with Cr solute journal June 2014
A new approach for coupled modelling of the structural and thermo-physical properties of molten salts. Case of a polymeric liquid LiF-BeF2 journal February 2020
Corrosion mechanisms in molten salt thermal energy storage for concentrating solar power journal October 2019
Thermodynamic study of reconstructed crystal surfaces. journal February 2015
Development of robust neural-network interatomic potential for molten salt journal March 2021
The Art of Molecular Dynamics Simulation book January 2004
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields journal May 2019
Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials journal January 2019
Machine Learning Force Fields: Construction, Validation, and Outlook journal December 2016
A First-Principles Description of Liquid BeF2 and Its Mixtures with LiF:  1. Potential Development and Pure BeF2 journal May 2006
A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer journal January 2021
Current understanding and challenges of solar-driven hydrogen generation using polymeric photocatalysts journal September 2019
Studies of the local structures of molten metal halides journal January 2011
Comparing induced point-dipoles and Drude oscillators journal January 2015
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost journal January 2017
The impact of hydrogen valence on its bonding and transport in molten fluoride salts journal January 2021
Diffraction pattern and structure of molten BeF 2 –LiF solutions journal November 1973
A Quantum‐Mechanical Calculation of the Surface Energy of Crystalline Lithium Fluoride journal March 1954
Molten Salts: Volume 4, Part 1, Fluorides and Mixtures Electrical Conductance, Density, Viscosity, and Surface Tension Data journal January 1974
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges journal February 2012
B1 to B2 structural phase transition in LiF under pressure
  • Jain, Aayushi; Dixit, R. C.
  • 2ND INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2017), AIP Conference Proceedings https://doi.org/10.1063/1.5032633
conference January 2018
Molten Salts Data: Diffusion Coefficients in Single and Multi‐Component Salt Systems journal July 1982
Pressure and Density Series Equations of State for Steam as Derived from the Haar–Gallagher–Kell Formulation journal January 1988
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations journal May 2020
Melting points of alkali chlorides evaluated for a polarizable and non-polarizable model journal July 2020
The Compressibility of Media under Extreme Pressures journal September 1944
Polarization effects in ionic solids and melts journal October 2011
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals journal October 2013
The effect of dispersion interactions on the properties of LiF in condensed phases journal May 2014
The effect of crystal-size on lattice-dimensions journal January 1936
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Finite Elastic Strain of Cubic Crystals journal June 1947
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide journal April 2011
Crystal Structure of Lithium at 4.2 K journal July 1984
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal April 2007
Bonding in lithium tetrafluoroberyllate(II) journal June 1983
Diffraction study of the electron density distribution in beryllium metal journal June 1984
Estimation of ionicity coefficients in Li 2 BeF 4 crystals by X-ray diffraction journal April 1993
A new solvent system: Hydrothermal molten salt journal April 2020
Assessment of Candidate Molten Salt Coolants for the Advanced High Temperature Reactor (AHTR) report March 2006

Similar Records

Development of robust neural-network interatomic potential for molten salt
Journal Article · Sun Feb 28 19:00:00 EST 2021 · Cell Reports Physical Science · OSTI ID:1769501

TeaNet: Universal neural network interatomic potential inspired by iterative electronic relaxations
Journal Article · Sat Apr 30 20:00:00 EDT 2022 · Computational Materials Science · OSTI ID:1855842