Atomwise force fields for molten alkali chlorides (LiCl and KCl) and their mixtures: efficient parameterization via genetic algorithms

AB Faheem, KK Lee - Journal of Nuclear Materials, 2023 - Elsevier
Over the last few decades, molten salts have gained significant attention in the field of green
energy production. One useful method that can accelerate the discovery and optimization of …

Theoretical Study of Ground-State Barium–Rare Gas Van der Waals Complexes: Combining Rule Modeling and Ab Initio Calculations

S Saidi, M Bejaoui, H Berriche - ACS omega, 2024 - ACS Publications
The present study aims to generate the potential energy curves (PECs) and spectroscopic
constants for barium alkaline earth (AE) atoms interacting with rare gas (RG) atoms (He, Ne …

Theoretical study of the spin–orbit coupled molecular states of the Mg–He dimer

K Alioua - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
The primary objective of this study is to conduct precise ab initio calculations of the spin–
orbit interaction between Mg and He atoms. Our investigation centers on identifying the first …

High-resolution photoelectron spectroscopy of the very weakly bound MgNe molecule

C Kreis, JR Schmitz, F Merkt - Molecular Physics, 2024 - Taylor & Francis
We report on the characterisation of the X+ 2 Σ+ ground electronic state of MgNe+ by
photoionisation, mass-analysed threshold-ionisation (MATI) and pulsed-field-ionisation zero …

[PDF][PDF] Automated Parameterization of Polarizable Force Fields for Molten Salts via Genetic Algorithms

AB Faheem, KK Lee - 2021 - kns.org
Recent developments on efficient energy conversion, such as those in nuclear reactors or
solar power plants, have sparked a renewed interest in using molten salts for heat transfer …