Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt

R Chahal, S Roy, M Brehm, S Banerjee, V Bryantsev… - JACS Au, 2022 - ACS Publications
LiF–NaF–ZrF4 multicomponent molten salts are promising candidate coolants for advanced
clean energy systems owing to their desirable thermophysical and transport properties …

AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures

J Guo, V Woo, DA Andersson, N Hoyt… - The Journal of …, 2023 - pubs.aip.org
Machine learning interatomic potentials have emerged as a powerful tool for bypassing the
spatiotemporal limitations of ab initio simulations, but major challenges remain in their …

Plutonium oxide melt structure and covalency

SK Wilke, CJ Benmore, OLG Alderman, G Sivaraman… - Nature Materials, 2024 - nature.com
Advances in nuclear power reactors include the use of mixed oxide fuel, containing uranium
and plutonium oxides. The high-temperature behaviour and structure of PuO2–x above …

Fitting the pair potentials for molten salts: A review in brief

DO Zakiryanov - Electrochemical Materials and Technologies, 2023 - journals.urfu.ru
In vitro and in silico studies should supplement each other in order to obtain reliable and
comprehensive data on physicochemical properties of molten salts. To attain the aim, the …

Applications of machine‐learning interatomic potentials for modeling ceramics, glass, and electrolytes: A review

S Urata, M Bertani, A Pedone - Journal of the American …, 2024 - Wiley Online Library
The emergence of artificial intelligence has provided efficient methodologies to pursue
innovative findings in material science. Over the past two decades, machine‐learning …

Best practices for fitting machine learning interatomic potentials for molten salts: A case study using NaCl-MgCl2

S Attarian, C Shen, D Morgan, I Szlufarska - Computational Materials …, 2025 - Elsevier
In this work, we developed a compositionally transferable machine learning interatomic
potential using atomic cluster expansion potential and PBE-D3 method for (NaCl) 1-x (MgCl …

Liquid–Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl3) Enabled by Machine Learning Interatomic Potentials

R Chahal, LD Gibson, S Roy… - The Journal of Physical …, 2025 - ACS Publications
Molten salts are promising candidates in numerous clean energy applications, where
knowledge of thermophysical properties and vapor pressure across their operating …

Influence of transmutation products on the thermophysical properties of eutectic NaCl-UCl3 fuel salt in a fast-spectrum molten salt reactor

S Paul, S Attarian, M Fratoni, D Morgan… - Journal of Nuclear …, 2025 - Elsevier
During the operation of fast-spectrum liquid-fueled molten salt reactors (MSRs), the salt
composition of the fuel salt changes due to the generation of transmutation products (TPs) …

Radical-pilot and parsl: Executing heterogeneous workflows on HPC platforms

A Alsaadi, L Ward, A Merzky, K Chard… - 2022 IEEE/ACM …, 2022 - ieeexplore.ieee.org
Workflows applications are becoming increasingly important to support scientific discovery.
That is leading to a proliferation of workflow management systems and, thus, to a …

Interatomic potential for sodium and chlorine in both neutral and ionic states

H Sun, C Maxwell, E Torres, LK Béland - Physical Review B, 2024 - APS
Molten salts could play an important role in energy storage, in the form of liquid batteries,
and heat storage for solar and nuclear power. However, their widespread application is …