相关论文: The Structure of Molten FLiNaK
We introduce a method for classical trajectory calculations to simulate collisions between atoms and large rigid asymmetric-top molecules. Using this method, we investigate the formation of molecule-helium complexes in buffer-gas cooling…
The structure of aqueous CsCl solutions was investigated by classical molecular dynamics simulations (MD) at three salt concentrations (1.5, 7.5, and 15 mol %). Thirty interatomic potential sets, based on the 12-6 Lennard-Jones model,…
Structure of cold nuclear matter at subnuclear densities for the proton fraction $x=0.5$, 0.3 and 0.1 is investigated by quantum molecular dynamics (QMD) simulations. We demonstrate that the phases with slablike and rodlike nuclei, etc. can…
Modeling lithium's atomic-scale behavior is critical for its roles in plasma-facing fusion components and lithium-ion batteries, yet it remains challenging across phase regimes. This study benchmarks ReaxFF, 2NN-MEAM, and SNAP potentials…
High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
The high-temperature properties of the Al(111) surface are studied by molecular-dynamics simulation. This surface does not melt below the bulk melting point, but can be superheated. Superheating of metal surfaces has been recently observed…
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…
This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics…
The TlCl molecule has previously been investigated theoretically and proposed as promising candidates for laser cooling searches [X. Yuan et. al. J. Chem. Phys., 149, 094306, 2018]. From these results, the cooling process, which would…
We employ ab-initio electronic structure calculations and study the magnetic properties of CaN and SrN compounds crystallizing in the rocksalt structure. These alkaline-earth metal mononitrides are found to be half-metallic with a total…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
An interaction potential including chloride anion polarization effects, constructed from first-principles calculations, is used to examine the structure and transport properties of a series of chloroaluminate melts. A particular emphasis…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
We consider the prospect of using ultracold hydrogen atoms for sympathetic cooling of fluorine atoms to microkelvin temperatures. We carry out quantum-mechanical calculations on collisions between cold F and H atoms in magnetically…
The density-functional theory proves that an ion-electron mixture can be treated as a one-component liquid interacting only via a {\it pairwise} interaction in the evaluation of the ion-ion radial distribution function (RDF), and provides a…
Nucleon structure functions are studied within the chiral soliton approach to the bosonized Nambu-Jona-Lasinio model. The valence quark approximation is employed which is justified for moderate constituent quark masses ($\sim$ 400 MeV) as…
The low-temperature (up to about 100K) collisional (de)excitation cross sections are computed using the full coupled-channel (CC) quantum dynamics for both Li$_2$ and Li$_2^+$ molecular targets in collision with $^4$He. The interaction…
We express nuclear structure functions $F_i^A$ as generalized convolutions of the structure function of a nucleon and of a nucleus, composed of point-nucleons. In computations of the latter we include Final State Interactions and results…
Molten salts are promising candidates in numerous clean energy applications, where challenges in experimental methods limit knowledge of their safety-critical temperature-properties correlations. Herein, we developed and employed machine…