相关论文: Improved Ionic Model of Liquid Uranium Dioxide

Room temperature ionic liquids are attractive to numerous applications and particularly, to renewable energy devices. As solvent free electrolytes, they demonstrate a paramount connection between the material morphology and Coulombic…

An isospin and spin dependent form of the equation of state for nuclear matter is presented. This form is used for the description of nucleon interaction in a new dynamic model. Preliminary calculations show that the new approach makes…

A model of dense plasmas relying on the superconfiguration approximation is presented. In each superconfiguration the nucleus is totally screened by the electrons in a Wigner-Seitz sphere (ion-sphere model). Superconfigurations of the same…

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…

We present long-time simulations of expanding ultracold neutral plasmas, including a full treatment of the strongly coupled ion dynamics. Thereby, the relaxation dynamics of the expanding laser-cooled plasma is studied, taking into account…

A comprehensive investigation on point defects and their clustering behavior in nonstoichiometric uranium dioxide UO2+x is carried out using LSDA+U method based on density functional theory. Accurate energetic information and charge…

Liquid-gas equilibrium is considered using the global isomorphism with the Ising-like (lattice gas) model. Such an approach assumes the existence of the order parameter in terms of which the symmetry of binodal is restored not only in the…

Modeling plasmas in terms of atoms or ions is theoretically appealing for several reasons. When it is relevant, the notion of atom or ion in a plasma provides us with an interpretation scheme of the plasma's internal functioning. From the…

We present a suite of one-dimensional spherically-symmetric hydrodynamic simulations that study the atomic ionization structure of galactic outflows. We track the ionization state of the outflowing gas with a non-equilibrium atomic…

The global coronal model COCONUT was originally developed to replace models such as the WSA model in space weather forecasting to improve the physical accuracy of the predictions. This model has, however, several simplifications implemented…

The numerous combinations of cations and anions turn out possible to produce ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to…

A uniform distribution of point defects in an otherwise perfect crystallographic structure usually describes a unique pseudo phase of that state of a non-stoichiometric material. With off-stoichiometric uranium dioxide as a prototype, we…

We introduce a simplified model of the electron-beam/plasma system to model the electrical breakdown caused by the inductive electric field created by a rapidly rising electron beam current. The rigid-beam model is a reduction to the…

The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy at the UN(001) surface, sub-surface or central layers. For calculations on the corresponding slab models both the relativistic pseudopotentials and…

We review recent developments in the modelling of the phase diagram and the kinetics of crystallization of carbon. In particular, we show that a particular class of bond-order potentials (the so-called LCBOP models) account well for many of…

A parameter of the P,T-odd Hamiltonian characterizing interaction of the nuclear Schiff moment with the gradient of electronic density on the Xe nucleus is calculated for an isolated Xe atom and for liquid xenon. We use more realistic model…

Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…

The movement of ionic solutions is an essential part of biology and technology. Fluidics, from nano- to micro- to microfluidics, is a burgeoning area of technology which is all about the movement of ionic solutions, on various scales. Many…

The behavior of H-like ions embedded in astrophysical plasmas in the form of \emph{dense, strongly and weakly coupled} plasmas are investigated. In these, the increase and decrease in temperature is impacted with a change in confinement…

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble.…