Transferability and accuracy of ionic liquid simulations with equivariant machine learning interatomic potentials
Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from
energy storage to solvents, where they have been touted as “designer solvents” as they can …
energy storage to solvents, where they have been touted as “designer solvents” as they can …
Applications and training sets of machine learning potentials
Recently, machine learning potentials (MLPs) have been attracting interest as an alternative
to the computationally expensive density-functional theory (DFT) calculations. The data …
to the computationally expensive density-functional theory (DFT) calculations. The data …
Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table
CM Andolina, WA Saidi - Digital Discovery, 2023 - pubs.rsc.org
Machine learning atomistic potentials trained using density functional theory (DFT) datasets
allow for the modeling of complex material properties with near-DFT accuracy while …
allow for the modeling of complex material properties with near-DFT accuracy while …
Complex Structure of Molten FLiBe (2–) Examined by Experimental Neutron Scattering, X-Ray Scattering, and Deep-Neural-Network Based Molecular …
The use of molten salts as coolants, fuels, and tritium breeding blankets in the next
generation of fission and fusion nuclear reactors benefits from furthering the characterization …
generation of fission and fusion nuclear reactors benefits from furthering the characterization …
Compositional transferability of deep potential in molten LiF–BeF 2 and LaF 3 mixtures: prediction of density, viscosity, and local structure
X Li, T Xu, Y Gong - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
The accumulation of lanthanide fission products carries the risk of altering the structure and
properties of the nuclear fuel carrier salt LiF–BeF2 (Flibe), thereby downgrading the …
properties of the nuclear fuel carrier salt LiF–BeF2 (Flibe), thereby downgrading the …
Influence of ZrF4 additive on the local structures and thermophysical properties of molten NaF-BeF2
X Li - Journal of Molecular Liquids, 2024 - Elsevier
Abstract Molten NaF-BeF 2 (FNaBe) eutectic salt containing a small amount of ZrF 4 additive
has attracted extensive attention in the application of fuel salt carriers for the Gen IV nuclear …
has attracted extensive attention in the application of fuel salt carriers for the Gen IV nuclear …
Deep Learning Potential Assisted Prediction of Local Structure and Thermophysical Properties of the SrCl2–KCl–MgCl2 Melt
J Zhao, T Feng, G Lu - Journal of Chemical Theory and …, 2024 - ACS Publications
The local structure and thermophysical properties of SrCl2–KCl–MgCl2 melt were revealed
by deep potential molecular dynamicsdriven by machine learning to facilitate the …
by deep potential molecular dynamicsdriven by machine learning to facilitate the …
Deep-Learning Interatomic Potential Connects Molecular Structural Ordering to the Macroscale Properties of Polyacrylonitrile
R Chahal, MD Toomey, LT Kearney… - … Applied Materials & …, 2024 - ACS Publications
Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry
resulting from nonselective radical polymerization. As such, an accurate, fundamental …
resulting from nonselective radical polymerization. As such, an accurate, fundamental …
Tracing mechanistic pathways and reaction kinetics toward equilibrium in reactive molten salts
In the dynamic environment of multi-component reactive molten salts, speciation unfolds as
a complex process, involving multiple competing reaction pathways that are likely to face …
a complex process, involving multiple competing reaction pathways that are likely to face …
Machine learning model to efficiently predict the structure and properties of MgCl2–NaCl–KCl melts
T Feng, J Zhao, G Lu - Solar Energy Materials and Solar Cells, 2024 - Elsevier
Abstract MgCl 2–NaCl–KCl ternary melts hold great promise as thermal energy storage and
heat transfer fluid for the next generation of concentrating solar power (CSP), offering major …
heat transfer fluid for the next generation of concentrating solar power (CSP), offering major …