Titanium-hydrogen interaction at megabar pressure

The process of transport of metal particles ($\mathit{ejecta}$) in gases is the subject of recent works in the field of nuclear energetics. We studied the process of dissolution of titanium ejecta in warm dense hydrogen at megabar pressure. Thermodynamic and kinetic properties of the process were investigated using classical and quantum molecular dynamics methods. We estimated the dissolution time of ejecta, the saturation limit of titanium atoms with hydrogen and the heat of dissolution. It was found that particles with a radius of 1 $\mu m$ dissolve in hydrogen in time of $1.5 \cdot 10^{-2} \ \mu s$, while the process of mixing can be described by diffusion law. The presented approach demonstrates the final state of the titanium-hydrogen system as a homogenized fluid with completely dissolved titanium particles. This result can be generalized to all external conditions under which titanium and hydrogen are atomic fluids

Closure Models for Lagrangian Gas Dynamics and Elastoplasticity Equations in Multimaterial Cells

Mixed cells (multicomponent cells) emerging in the development of Lagrangian‐Eulerian (ALE) or Eulerian numerical techniques for solving the gas dynamics and elastoplasticity equations in multicomponent media contain either interfaces between materials or a mixture of materials. There is a problem of correctly approximation of the equations in such cells and the ALE code accuracy and performance depend on how the problem is resolved. Many approximation methods use the equation splitting into two stages, one of which consists in solving a given equation in Lagrangian variables. If mixed cells are simulated, the system of equations describing the gas dynamics and elastoplasticity is unclosed and there is a need to introduce additional closure relations that will allow determining the thermodynamic parameters of components using the available data for the mixture of components, as a whole. The chapter presents a review of the equation closure methods and results of the methods verification using several test problems having exact solutions

Benchmarks for Non-Ideal Magnetohydrodynamics

The paper presents an overview of benchmarks for non-ideal magnetohydrodynamics. These benchmarks include dissipative processes in the form of heat conduction, magnetic diffusion, and the Hall effect

A Monotonic Method of Split Particles

The problem of correct calculation of the motion of a multicomponent (multimaterial) medium is the most serious problem for Lagrangian–Eulerian and Eulerian techniques, especially in multicomponent cells in the vicinity of interfaces. There are two main approaches to solving the advection equation for a multicomponent medium. The first approach is based on the identification of interfaces and determining their position at each time step by the concentration field. In this case, the interface can be explicitly distinguished or reconstructed by the concentration field. The latter algorithm is the basis of widely used methods such as VOF. The second approach involves the use of the particle or marker method. In this case, the material fluxes of substances are determined by the particles with which certain masses of substances bind. Both approaches have their own advantages and drawbacks. The advantages of the particle method consist in the Lagrangian representation of particles and the possibility of” drawbacks. The main disadvantage of the particle method is the strong non-monotonicity of the solution caused by the discrete transfer of mass and mass-related quantities from cell to cell. This paper describes a particle method that is free of this drawback. Monotonization of the particle method is performed by spliting the particles so that the volume of matter flowing out of the cell corresponds to the volume calculated according to standard schemes of Lagrangian–Eulerian and Eulerian methods. In order not to generate an infinite chain of spliting, further split particles are re-united when certain conditions are met. The method is developed for modeling 2D and 3D gas-dynamic flows with accompanying processes, in which it is necessary to preserve the history of the process at Lagrangian points

Anthracene mediated electrochemical synthesis of metallic cobalt nanoparticles in solution

© 2015 Elsevier Ltd. All rights reserved. The metallic cobalt nanoparticles in the bulk solution were obtained by antracene mediated reduction of [CoCl4]2- in the potentiostatic electrolysis in an undivided cell at the potential of the anthracene reduction to radical anion at room temperature in DMF/0.1 M Bu4NCl media. [CoCl4]2- ions are generated by the sacrificial cobalt anode dissolution during the electrolysis. The metal particles are oxidized upon contact with the air to form the oxidized cobalt nanoparticles with a low dispersity (20-30 nm)

Simulation of Ion Irradiation of Nuclear Materials and Comparison with Experiment

Radiation defects generated in various nuclear materials such as Mo and CeO2, used as a surrogate material for UO2, formed by sub-MeV Xe and Kr ion implantations were studied via TRIM and MD codes. Calculated results were compared with defect distributions in CeO2 crystals obtained from experiments by implantation of these ions at the doses of 11017 ions/cm2 at several temperatures. A combination of in situ TEM (Transmission Electron Microscopy) and ex situ TEM experiments on Mo were used to study the evolution of defect clusters during implantation of Xe and Kr ions at energies of 150-700 keV, depending on the experimental conditions. The simulation and irradiation were performed on thin film single crystal materials. The formation of defects, dislocations, and solid-state precipitates were studied by simulation and compared to experiment. Void and bubble formation rates are estimated based on a new mesoscale approach that combines experiment with the kinetic models validated by atomistic and Ab-initio simulations. Various sets of quantitative experimental results were obtained to characterize the dose and temperature effects of irradiation. These experimental results include size distributions of dislocation loops, voids and gas bubble structures created by irradiation

Electron transfer and subsequent reactions during electrochemical oxidation of aryl- and alkylthio derivatives of mucochloric acid

The electrochemical oxidation of aryl- and alkylthio derivatives of mucochloric acid (3,4-dichloro-5-hydroxyfuran-2(5H)-one) in MeCN-Bu 4NBF4 (0.1 mol L-1) was investigated. It was shown that all sulfides are electrochemically active, from one to five oxidation steps of sulfur-containing groups were observed for them. The ease and direction of oxidation of the thio group depend on its nature and position in the furanone ring. 3-Substituted 2(5H)-furanones possess the lowest oxidation potential. 4-Substituted 2(5H)-furanones are predominantly oxidized to sulfoxides, 5-aryl- and -alkylthio derivatives undergo fragmentation to give mucochloric acid, and 3-arylthio derivative gives complex unidentified mixture of products. In the case of 3,4-bis(4-methylphenylthio) derivative, the oxidation product of the arylthio group at the 3 position to the corresponding sulfoxide was isolated. Based on the data from cyclic voltammetry with different concentrations of a substrate and water added, the results of preparative electrolysis and quantum chemical calculations, possible mechanisms of electrochemical oxidation of mucochloric acid-derived sulfides are discussed. The initial common step is a reversible single-electron transfer from the substrate molecule to form highly reactive radical cation. © 2009 Springer Science+Business Media, Inc

Methylviologen mediated electrosynthesis of palladium nanoparticles stabilized with CTAC

© 2016 The Electrochemical Society. All rights reserved.Efficient electrosynthesis of ultrasmall palladium nanoparticles stabilized with CTA+ cetyltrimethylammonium cations (Pd@CTA+) was carried out in an aqueous medium by methylviologen mediated electroreduction of poorly soluble aggregates ([PdCl4]2·2CTA+)n of [PdCl4]2- anionic complex with CTA+ cations on a glassy carbon electrode at potentials of theMV2+/MV·+ redox couple. ([PdCl4]2- ·2CTA+)n aggregates are reduced directly on the electrode at a low rate and the generated metal is deposited on the electrode. In the case of mediated reduction, the metal is not deposited on the cathode, and after passing of Q = 2 F quantitative conversion from [PdCl4]2- to Pd@CTA+ nanoparticles occurs in the solution bulk. These particles are positively charged (zeta-potential is 66.8 mV) and their hydrodynamic diameter is 18 nm. Separated Pd@CTAC nanoparticles are combined into larger aggregates due to coalescence of the organic shell. The predominant shape of metal nanoparticles is an imperfect sphere with a diameter of 5 ± 3 nm, and the average size of the metal crystallites is 4.66 nm