Rearrangement of cluster structure during fission processes

Results of molecular dynamics simulations of fission reactions $Na_{10}^{2+} \to Na_7^+ + Na_3^+$ and $Na_{18}^{2+} \to 2 Na_9^+$ are presented. Dependence of the fission barriers on isomer structure of the parent cluster is analyzed. It is demonstrated that the energy necessary for removing homothetic groups of atoms from the parent cluster is largely independent of the isomer form of the parent cluster. Importance of rearrangement of the cluster structure during the fission process is elucidated. This rearrangement may include transition to another isomer state of the parent cluster before actual separation of the daughter fragments begins and/or forming a "neck" between the separating fragments

Evolution of electronic and ionic structure of Mg-clusters with the growth cluster size

The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. We have systematically calculated the optimized geometries of neutral and singly charged magnesium clusters consisting of up to 21 atoms, electronic shell closures, binding energies per atom, ionization potentials and the gap between the highest occupied and the lowest unoccupied molecular orbitals. We have investigated the transition to the hcp structure and metallic evolution of the magnesium clusters, as well as the stability of linear chains and rings of magnesium atoms. The results obtained are compared with the available experimental data and the results of other theoretical works.Comment: 30 pages, 10 figures, 3 table

Impurity effects on the melting of Ni clusters

We demonstrate that the addition of a single carbon impurity leads to significant changes in the thermodynamic properties of Ni clusters consisting of more than a hundred atoms. The magnitude of the change induced is dependent upon the parameters of the Ni-C interaction. Hence, thermodynamic properties of Ni clusters can be effectively tuned by the addition of an impurity of a particular type. We also show that the presence of a carbon impurity considerably changes the mobility and diffusion of atoms in the Ni cluster at temperatures close to its melting point. The calculated diffusion coefficients of the carbon impurity in the Ni cluster can be used for a reliable estimate of the growth rate of carbon nanotubes.Comment: 27 pages, 13 figure

Modeling of flow two-phase mixture in curved channel pipeline

The article describes a three-dimensional simulation of the stationary motion of the gas and condensed phase particles of varying severity in a curvilinear orthogonal coordinate system of channels of gas pipelines. A numerical method for solving the equations that describe the motion of the particles, based on obtaining difference schemes and the use of a two-level iterative process. Built a multi-dimensional mathematical model of the steady flow of viscous gas hydrate particles in equilibrium axisymmetric taking into account transport and energy dissipation. Numerical calculations of the velocity field and the dispersed gas phase trajectory of mass flow of particles deposited on the walls of various sizes in a wet gas flow in a curved pipe

Progress in forming thin-film solid electrolytes based on Li7La3Zr2O12 by tape casting

All-solid-state batteries are in great demand worldwide. Particular attention is paid to the development of materials and the design of these batteries. Solid electrolytes have lower total conductivity compared to liquid electrolytes, so it is assumed that the transition to thin-film electrolytes can significantly reduce the internal resistance of the cell. Solid electrolytes of the garnet family based on Li7La3Zr2O12 (LLZ) are considered as promising ceramic membranes for such power sources. In the presented review, different methods for film formation of LLZ and their features are discussed. The tape casting method is considered in more detail as a promising approach for the formation of thin films of LLZ. The slurry components and heat treatment conditions for the formation of solid electrolyte films with thicknesses ranging from 10 to 500 µm and high values of conductivity (10–3–10–4 S · cm–1 at room temperature) are analyzed. Thus, the tape casting method can be used to obtain films with lithium-ion conductivity and relative density values comparable to those of bulk ceramic samples. However, the problem of organizing the electrode | solid electrolyte interface and the design of all-solid-state batteries remains very relevant for their development.https://doi.org/10.15826/elmattech.2024.3.04

Modeling of flow of two-phase mixture in curved channel pipeline

This article describes the three-dimensional modeling of steady motion of gas and condensed phase particles of varying severity in a curvilinear orthogonal coordinate system gas channels. A numerical method for solving the equations that describe the motion of the particles, based on the difference scheme and the application of the two-level iterative process. Built multivariate mathematical model of viscous steady flow of gas and the equilibrium of hydrate particles in axisymmetric taking into account transport and energy dissipation. Obtained pressure field in the pipe by solving the model equations using SIMPLE method. Numerical calculations of the velocity field of the gas and the dispersed phase, the trajectory of the mass flow deposited on particles of different sizes with the wall during the wet gas in the curved pipe. The calculation of particle trajectories in different kinds of process equipment show at the option of either abrasive wear parts located in a stream, or an intense build-up and accumulation of hydrates. The results can be applied in the analysis of impact of solid particles of various sizes on the elements of gas pipelines

Structure and properties of small sodium clusters

We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our calculations with the available experimental data and the results of other theoretical works. We have systematically calculated the optimized geometries of neutral and singly charged sodium clusters having up to 20 atoms, their multipole moments (dipole and quadrupole), static polarizabilities, binding energies per atom, ionization potentials and frequencies of normal vibration modes. Our calculations demonstrate the great role of many-electron correlations in the formation of electronic and ionic structure of small metal clusters and form a good basis for further detailed study of their dynamic properties, as well as structure and properties of other atomic cluster systems.Comment: 47 pages, 16 figure

Radial basis approximation of single-phase flow in porous media based on the Green’s functions

The article discusses the problem of approximating solutions of differential equations describing the process of a two-dimensional fluid flow in porous media. The approximation is presented as a combination of radial basis functions on the basis of the Green’s function is used to solve the Poisson equation with variable coefficients in the case of steady state filtration and parabolic equations in the transient regime. To illustrate the effectiveness of the proposed approximation obtained by the field pressure distribution in the reservoir with a network of injection and production wells. Compare approximated pressure and design points to a satisfactory accuracy of the results

Methods of physical impact on natural gas in order to improve the safety of its transportation through main pipelines

The article considers the technology absorption natural gas dehydration, systematization of the physical processes occurring in the technological chain of preparation of natural gas. Built fuzzy causal model of the process gas drying based on the combined application of fuzzy inference and neural network approximation. The use of the model enables the structural and parametric optimization of production, aimed at improving the quality of preparation of natural gas

Building surrogate models for two-phase flow of fluids in porous media based on spatial radial basis approximation

The paper proposes a method for constructing the surrogate models for two-phase flow based on a combination of finite-difference solutions and fine-grid spatial approximation. The method provides the approximate models for solving optimal control the operating parameters of field development