Molecular Dynamics Simulation of Diisopropyl Ether Using Various Interatomic Potentials

O. V. Kashurin; Кашурин О. В.; N. D. Kondratyuk; Кондратюк Н. Д.; A. V. Lankin; Ланкин А. В.; G. E. Norman; Норман Г. Э.

doi:10.31857/S0044453723060092

Molecular Dynamics Simulation of Diisopropyl Ether Using Various Interatomic Potentials

Authors: Kashurin O.V.¹, Kondratyuk N.D.¹^,2^,3, Lankin A.V.²^,1, Norman G.E.²^,1^,3
Affiliations:
1. Moscow Institute of Physics and Technology (National Research University)
2. Joint Institute for High Temperatures, Russian Academy of Sciences
3. National Research University Higher School of Economics
Issue: Vol 97, No 6 (2023)
Pages: 836-842
Section: СТРОЕНИЕ ВЕЩЕСТВА И КВАНТОВАЯ ХИМИЯ
URL: https://journals.rcsi.science/0044-4537/article/view/136624
DOI: https://doi.org/10.31857/S0044453723060092
EDN: https://elibrary.ru/JHNSKI
ID: 136624

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Abstract
About the authors
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Abstract

A comparative assessment of the accuracy of determining the density and viscosity has been carried out for diisopropyl ether using the method of classical molecular dynamics using three potentials. The accuracy of determining the viscosity coefficients when using equilibrium and nonequilibrium calculation methods was also investigated.

Keywords

diisopropyl ether, molecular dynamics, interatomic potential, viscosity

About the authors

O. V. Kashurin

Moscow Institute of Physics and Technology (National Research University)

Email: kashurin.ov@phystech.edu
Dolgoprudny, Moscow oblast, Russia

N. D. Kondratyuk

Moscow Institute of Physics and Technology (National Research University); Joint Institute for High Temperatures, Russian Academy of Sciences; National Research University Higher School of Economics

Email: kashurin.ov@phystech.edu
Moscow oblast, Russia; Moscow, Russia; Dolgoprudny; Moscow, Russia

A. V. Lankin

Joint Institute for High Temperatures, Russian Academy of Sciences; Moscow Institute of Physics and Technology (National Research University)

Email: kashurin.ov@phystech.edu
Moscow, Russia; Dolgoprudny, Moscow oblast, Russia

G. E. Norman

Joint Institute for High Temperatures, Russian Academy of Sciences; Moscow Institute of Physics and Technology (National Research University); National Research University Higher School of Economics

Author for correspondence.
Email: kashurin.ov@phystech.edu
Moscow, Russia; Dolgoprudny, Moscow oblast, Russia

References

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