相关论文: Improved Ionic Model of Liquid Uranium Dioxide
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
The microscopic transport model UrQMD and a micro+macro hybrid model are used to calculate direct photon spectra from U+U-collisions at Elab = 35 AGeV as will be measured by the CBM-collaboration at FAIR. In the hybrid model, the…
We have studied the neutral-ionic transition in organic mixed-stack compounds. A unified model has been derived which, in limiting cases, is equivalent to the models proposed earlier, the donor-acceptor model and the ionic Hubbard model.…
Uranium dioxide (UO2) is a prototypical nuclear fuel material, yet predicting its thermophysical properties across a wide temperature range remains challenging. One factor contributing to this difficulty is the complex magnetic ordering at…
We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes bound state wavefunctions. Using hydrogen as a…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
A mathematical model has been developed to simulate the kinetic and thermal behaviour of a porous solid pellet undergoing chemical reaction with a gas. The model describes the chemical reaction itself, the transfer of the gaseous species…
The ionization equation of state (IEOS) for a cloud of the dust particles in the low-pressure gas discharge under microgravity conditions is proposed. IEOS relates pairs of the parameters specific for the charged components of dusty plasma.…
This report describes a new equation of state (EOS) for helium. The PANDA code was used to construct separate EOS tables for the solid and fluid phases. The solid and fluid EOS were then assembled into a multiphase EOS table using the PANDA…
Within the problem of the finding of the mean potential energy of the charged particle in the plasma in this work a classification of physical systems (electrolytes, dusty plasmas, plasmas) is made based on consideration, or lack thereof,…
Molecular dynamics (MD) simulations of ions (K$^+$, Na$^+$, Ca$^{2+}$ and Cl$^-$) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and…
We study stable axially and spherically symmetric spatial solitons in plasma with diatomic ions. The stability of a soliton against the collapse is provided by the interaction of induced electric dipole moments of ions with rapidly…
A mean field theory is developed for the calculation of the surface free energy of the staggered BCSOS, (or six vertex) model as function of the surface orientation and of temperature. The model approximately describes surfaces of crystals…
Nonlinear regimes of one-dimensional parametric instabilities of long-wave plasma waves are considered for the cases when the average plasma field energy density is less (Zakharov's model) or greater (Silin's model) than the plasma thermal…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
The ion sphere model introduced long ago by Salpeter is placed in a rigorous theoretical setting. The leading corrections to this model for very highly charged but dilute ions in thermal equilibrium with a weakly coupled, one-component…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
The instantaneous charge state of uranium ions traveling through a fully ionized hydrogen plasma has been theoretically studied and compared with one of the first energy loss experiments in plasmas, carried out at GSI-Darmstadt by Hoffmann…
A nonlinear time dependent fluid simulation model is developed that describes the evolution of magnetohydrodynamic waves in the presence of collisional and charge exchange interactions of a partially ionized plasma. The partially ionized…