2019, Bogdanova, Y. A., Gubin, S. A., Maklashova, I. V., Богданова, Юлия Андреевна, Губин, Сергей Александрович, Маклашова, Ирина Владимировна

© 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).

2023, Gubin, S. A., Maklashova, I. V., Bogdanova, Y. A., Губин, Сергей Александрович, Маклашова, Ирина Владимировна, Богданова, Юлия Андреевна

2020, Kozlova, S. A., Gubin, S. A., Maklashova, I. V., Губин, Сергей Александрович, Маклашова, Ирина Владимировна

© Published under licence by IOP Publishing Ltd.This article provides the results of reactive molecular dynamics simulation of shock loading of cyclic hydrocarbon C6H6 and isotherm curve of energy-intensive nitramine C4H8N8O8. To describe the interatomic interaction, as well as to analyze the kinetics of decomposition, we used two parameterizations of the reactive force field ReaxFF. In this paper, we compared the capabilities of ReaxFF force fields to describe the kinetics of the decomposition of benzene behind the front of a shock wave and the ability to reproduce phase transformations of carbon under conditions of high pressures and temperatures. The results obtained are in good agreement with the experiment.

2020, Bogdanova, Yu. A., Maklashova, I. V., Gubin, S. A., Vagina, U. D., Богданова, Юлия Андреевна, Маклашова, Ирина Владимировна, Губин, Сергей Александрович

© 2020 Published under licence by IOP Publishing Ltd.In this paper, we analyzed the analytical relationships in the literature to calculate the viscosity coefficient obtained from the Chapman-Enskog kinetic theory using the Lennard-Jones pair interaction potential. In the proposed formulas for calculating the viscosity of individual substances, there are values of the radial distribution function and the hard-sphere diameter. These quantities were obtained using a technique developed previously by the authors based on the perturbation theory used to calculate the thermophysical properties of substances

2022, Gubin, S. A., Kozlova, S. A., Maklashova, I. V., Губин, Сергей Александрович, Маклашова, Ирина Владимировна

2021, Bogdanova, Y. A., Gubin, S. A., Maklashova, I. V., Богданова, Юлия Андреевна, Губин, Сергей Александрович, Маклашова, Ирина Владимировна

© 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.

2020, Amir, Zh. A., Bogdanova, Yu. A., Maklashova, I. V., Gubin, S. A., Богданова, Юлия Андреевна, Маклашова, Ирина Владимировна, Губин, Сергей Александрович

© 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.

2022, Gubin, S. A., Kudinov, A. V., Maklashova, I. V., Bogdanova, Y. A., Губин, Сергей Александрович, Маклашова, Ирина Владимировна, Богданова, Юлия Андреевна

2021, Kurbanov, M. S., Nuraliev, U. M., Gubin, S. A., Kudinov, A. V., Maklashova, I. V., Губин, Сергей Александрович, Маклашова, Ирина Владимировна

© 2021 Institute of Physics Publishing. All rights reserved.Based on the analysis of the equilibrium thermodynamic calculation results, a range of values of the solid silicon dioxide (%m SiO2) mass content is found for obtaining high values of the mass fractions of liquid silicon formed during pyrolysis of a condensed coal and methane gas mixture at atmospheric pressure. The calculated values of this range of the silicon dioxide mass content are consistent with the experimental data obtained.

2020, Gubin, S. A., Maklashova, I. V., Mamedov, Z. I., Губин, Сергей Александрович, Маклашова, Ирина Владимировна

© Published under licence by IOP Publishing Ltd.The thermophysical parameters of hydrogen were calculated based on the model of a theoretically substantiated wide-range equation of state constructed using the potentials of intermolecular interactions Exp-6 using perturbation theory and statistical mechanics relations. The calculation results are consistent with experimental data and calculations of other authors.