Related papers: High-precision molecular dynamics simulation of UO…
Valence band electronic structure of mixed uranium oxides (UO2, U4O9, U3O7, U3O8, UO3) has been studied by the resonant inelastic X-ray scattering (RIXS) technique at the U M5 edge and by computational methods. We show here that the RIXS…
Seismology of stars is strongly developing. To address this question we have formed an international collaboration OPAC to perform specific experimental measurements, compare opacity calculations and improve the opacity calculations in the…
Inertial confinement fusion fuel suffers increased X-ray radiation losses when carbon from the capsule ablator mixes into the hot-spot. Here we present one and two-dimensional ion Vlasov-Fokker-Planck simulations that resolve hot-spot self…
Kinetics of molecular oxygen / Au (001) surface interaction has been studied at high temperature and near atmospheric pressures of O2 gas with in situ x-ray scattering measurements. We find that the hexagonal reconstruction (hex) of Au…
Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, there are still significant challenges to overcome in these…
The RCo2Mn (R= Ho and Er) alloys, crystallizing in the cubic MgCu2-type structure, are isostructural to RCo2 compounds. The excess Mn occupies both the R and the Co atomic positions. Magnetic, electrical and heat capacity measurements have…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
This article is a continuation of the past three papers, arXiv:1711.04976 (2017), arXiv:1809.04291 (2018), and arXiv:2006.09673v2 (2020), in which configurations of the molecules around a vacancy in solid CO2 with the Pa3 structure (phase…
Machine-learned potential-driven molecular dynamics (MLMD) simulations are of great value in guiding the design and optimization of memory devices. Amorphous indium-tin-oxide (ITO) is widely used as transparent conducting oxide for…
Recent advance in calculations of energy levels of the 1s2$l$2$l^{\prime}$ core-excited states for ions along the Li isoelectronic sequence from carbon to uranium suggested that theoretical predictions for the 1s2$l$2$l^{\prime}$…
(Abstract is abridged for arXiv.) Identified mid-rapidity particle spectra and freeze-out properties are presented for 200 GeV pp, 200 GeV dAu and 62.4 GeV Au-Au collisions, measured in the STAR-TPC. Evolution of the identified particle…
A machine-learned interatomic potential (MLIP) for multilayer MoS2 was developed using the ultra-fast force field (UF3) framework. The UF3 MLIP reproduces key properties in strong agreement with DFT including lattice constants, interlayer…
This paper presents a new chemical kinetic model developed for the simulation of auto-ignition and combustion of engine surrogate fuel mixtures sensitized by the presence of NOx. The chemical mechanism is based on the PRF auto-ignition…
In the present work we compare reliability of several most widely used reduced detailed chemical kinetic schemes for hydrogen-air and hydrogen-oxygen combustible mixtures. The validation of the schemes includes detailed analysis of 0D and…
Solid State Nuclear Magnetic Resonance (NMR) experiments allow characterizing the local structure and dynamics of oxide glasses and melts. Thanks to the development of new experiments, it now becomes possible to evidence not only the…
Examination of thermal expansion of two-dimensional (2D) nanomaterials is a challenging theoretical task with either ab-initio or classical molecular dynamics simulations. In this regard, while ab-initio molecular dynamics (AIMD)…
Foundational machine learning interatomic potentials (MLIPs) are being developed at a rapid pace, promising closer and closer approximation to ab initio accuracy. This unlocks the possibility to simulate much larger length and time scales.…
Ammonia inversion lines are often used as probes of the physical conditions in the dense ISM. The excitation temperature between the first two para metastable (rotational) levels is an excellent probe of the gas kinetic temperature.…
We present a study of the structural phase transition, mechanical and thermodynamic properties of UO$_{2}$ by means of the local density approximation (LDA)$+U$ approach. A phase transition pressure of 40 GPa, which agrees well with the…
Reactive molecular dynamics simulations are computationally demanding. Reaching spatial and temporal scales where interesting scientific phenomena can be observed requires efficient and scalable implementations on modern hardware. In this…