Molecular Dynamics Simulation of Diisopropyl Ether Using Various Interatomic Potentials

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Resumo

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.

Sobre autores

O. Kashurin

Moscow Institute of Physics and Technology (National Research University)

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

N. 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. 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. 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

Autor responsável pela correspondência
Email: kashurin.ov@phystech.edu
Moscow, Russia; Dolgoprudny, Moscow oblast, Russia

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Declaração de direitos autorais © О.В. Кашурин, Н.Д. Кондратюк, А.В. Ланкин, Г.Э. Норман, 2023