Related papers: The Structure of Molten FLiNaK
Molten salts are crucial for clean energy applications, yet exploring their thermophysical properties across diverse chemical space remains challenging. We present the development of a machine learning interatomic potential (MLIP) called…
We model sympathetic cooling of ground-state CaF molecules by ultracold Li and Rb atoms. The molecules are moving in a microwave trap, while the atoms are trapped magnetically. We calculate the differential elastic cross sections for CaF-Li…
The thermodynamic mixing properties of alkali feldspar solid solutions between the Na and K end members were computed through atomistic simulations using a neural network potential. We performed combined molecular dynamics and Monte Carlo…
We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and…
Investigations of the phase transitions and self-organization in the magnetic aggregates are of the fundamental and applied interest. The long-range ordering structures described in the Tom\'anek's systematization (M. Yoon, and D.…
Rapid progress in the experimental control and interrogation of molecules, combined with developments in precise calculations of their structure, are enabling new opportunities in the investigation of nuclear and particle physics phenomena.…
We test common fluence diagnostics in the regime of very low burnup natural uranium reactor samples. The fluence diagnostics considered are the uranium isotopics ratios $^{235}$U/$^{238}$U and $^{236}$U/$^{235}$U, for which we find simple…
We used a thermodynamics-informed first principles scheme, to calculate the temperature-dependent surface energies of nickel oxide (NiO) and nickel ferrite (NiFe2O4), two compounds that are known to deposit on the fuel rods in nuclear…
Synthesizing new metal-organic frameworks (MOFs) is a challenging task, as the size, morphology, polymorph and type and number of defects present on the synthesis product may depend on many variables, including temperature, solvent,…
Ultracold collisions between spin-polarized Na atoms and vibrationally excited Na_2 molecules are investigated theoretically, using both an inelastic formalism (neglecting atom exchange channels) and a reactive formalism (including atom…
The LiFr diatomic represents a promising candidate for indirect laser cooling that has not yet been investigated not theoretically or experimentally. The potential energy curves of the ground and low_lying excited states of the LiFr…
Steric hindered frustrated Lewis pairs (FLPs) have been shown to activate hydrogen molecules, and their reactivity is strongly determined by the geometric parameters of the Lewis acid s and bases. A recent experimental study showed that…
Electron transport through amorphous monatomic metallic structures generated earlier by molecular dynamics simulations is studied numerically. The interference of electronic trajectories backscattered by the structural disorder probes the…
The low-temperature (LT) superstructure of $\alpha'$-NaV$_2$O$_5$ was determined by synchrotron radiation x-ray diffraction. Below the phase transition temperature associated with atomic displacement and charge ordering at 34K, we observed…
Analogous to the aqueous solution where the pH of the solvent affects its multiple behaviors, the Lewis acidity-basicity of molten salts also greatly influences their thermophysical and thermochemical properties. In the study, we develop…
Interatomic potentials of uranium dioxide are investigated on their applicability to model structural stabilities beyond fluorite phase by comparing with ab-initio results. A high pressure cotunnite phase and loosely stacking virtual…
In this work, we use molecular dynamics simulations to study the thermodynamics, structure and dynamics of the Li$_2$CO$_3$-K$_2$CO$_3$ (62:38 mol%) eutectic mixture. We present a new classical non-polarizable force field for this molten…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…