Персона: Богданова, Юлия Андреевна
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Modeling of Thermophysical Properties and Transport Properties of Basic Combustion Products of Organic Substances
© 2020, Pleiades Publishing, Ltd.Abstract: Using the equation of state, on the basis of perturbation theory, the thermophysical properties of the main combustion products N2, O2, CO2, and H2 of organic substances are calculated under normal conditions and in the region of high pressures. The method of calculating the viscosity of individual substances based on the Chapman–Enskog equation using the values of the radial distribution function is analyzed.
Study of Versions of Thermodynamic Perturbation Theory for Simulation of the Properties of Binary Mixtures of Fluids in Wide Ranges of Pressures and Temperatures
MOLECULAR-DYNAMIC MODELING OF CHEMICAL DECOMPOSITION OF ORGANIC SUBSTANCES IN SHOCK WAVES WITH DIFFERENT SPATIO-TEMPORAL SCALES OF COMPRESSION PHASES
Molecular dynamics simulation of polymerization of the carbon under thermal decomposition of methane at constant volume
© Published under licence by IOP Publishing Ltd.Thermal decomposition of methane was simulated at high temperature and pressure using the molecular dynamics method. The calculation was carried out employing ReaxFFlg potential. We show the dependence of the decomposition products on time and the results of methane polymerization at constant temperature. We also show the influence of gradual temperature decrease at the size of the polymers.
Molecular Dynamics Simulation of Thermal Decomposition of Hydrogen
© 2019, Pleiades Publishing, Ltd.The molecular dynamics method was used for simulation of thermal decomposition of hydrogen molecules. As a test substances, we used liquid hydrogen. Interaction between hydrogen molecules in the system was described by the ReaxFF potential force field (2008). We show the time dependences of change in the amount of decomposition products. The activation energy of the reaction of hydrogen dissociation is calculated, which is in good agreement with the results by other authors and the reference literature.
SIMULATION OF CARBON NANOPARTICLE FORMATION DURING RAPID COOLING OF CARBON GAS
Calculation of thermodynamic properties of metals and their binary alloys by the perturbation theory
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.This paper presents the results of calculating the thermodynamic properties of aluminum, copper, and their binary alloys under isothermal and shock compression. The calculations were performed by a theoretical equation of state based on perturbation theory. The pair Morse potential was used to describe the intermolecular interaction in metals. The calculation results are in good agreement with the experimental data and the results of molecular dynamics modeling performed in this work using the LAMMPS software package. Furthermore, it is shown that the equation of state based on the perturbation theory with the corresponding potential of intermolecular interaction can be used to calculate the thermodynamic properties of gaseous (fluid) systems and pure metals and their binary alloys.
Radial Distribution Functions for Molecules in the Universal Equation of State Model for Gaseous/Fluid/Condensed Systems
© 2019, Pleiades Publishing, Ltd.Analytical expressions and a numerical method for calculation of distribution functions of hard spheres gij(r) based on inverting the Laplace transform for functions rgij(r) obtained from the Percus—Yevick equation are obtained. The method for calculation of radial distribution functions is applicable for any distances between hard spheres; it is verified by comparison of numerical results and Monte Carlo simulations. The application of the developed method for calculation of the radial distribution functions of metal atoms is demonstrated. Distribution functions are required to construct a universal theoretical model of equation of state capable of describing both dense multicomponent gas and condensed substances (liquid or solid phases) with high accuracy which is substantially faster than computer experiments (Monte Carlo and molecular dynamics methods).
Simulation of the Thermal Decomposition of Methane at Constant Volume and Temperature Using Methods of Molecular Dynamics and Thermodynamics
The influence of type of the intermolecular interaction potential on transport properties of helium
© Published under licence by IOP Publishing Ltd.A method for calculating the transport properties of helium based on the results of thermodynamic modeling using a theoretically equation of state obtained using perturbation theory is presented. The influence of the type of interparticle interaction potential on the accuracy of calculating the helium's viscosity and thermal conductivity is shown in comparison with the known experimental data.