Персона: Губин, Сергей Александрович
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Simulation of the isothermal and Hugoniot characteristics of organic compounds via the reactive molecular dynamics
© 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.
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.
Application of the perturbation theory for the calculation of thermodynamic and transport properties of hydrogen and its isotopes
© 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
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.
Thermodynamic modeling of hydrogen fluid parameters at isentropic and shock wave compression
© 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.
The accuracy of the theories based on statistical physics for the thermodynamic modeling of state parameters of dense pure gases (fluids)
© 2019 Published under licence by IOP Publishing Ltd.A comparison of the accuracy of calculations of the parameters of the state of dense supercritical gases (fluids) using the equations of state (EOS), obtained using the three best one fluid theories HMSA/C, MRCSR and KLRR-T, based on the given potentials of intermolecular interactions and the laws of statistical mechanics is carried out. The best agreement of the calculated state parameters with Monte Carlo data was obtained for the EOS based on the HMSA/C and KLRR-T theories.
Comparison of molecular dynamics simulation methods of methane shockwave compression
© Published under licence by IOP Publishing Ltd.Shockwave compression of methane was simulated using the molecular dynamics method with Hugoniostat and MSST approach. The calculation was carried out employing ReaxFFlg potential. We show comparison of simulated Hugoniots for pressure range 0,1-44 GPa and times required for simulation run of two different methods. We also compare two ReaxFF potentials: ReaxFF(2008) and ReaxFF-lg.