Molecular dynamics simulation of diisopropyl ether using various interatomic potentials

TL;DR

This study evaluates the accuracy of molecular dynamics simulations in predicting the density and viscosity of diisopropyl ether using different interatomic potentials and calculation methods.

Contribution

It provides a comparative assessment of various interatomic potentials and methods for calculating viscosity in molecular dynamics simulations of diisopropyl ether.

Findings

Different potentials vary in accuracy for density and viscosity predictions.

Equilibrium and non-equilibrium methods are compared for viscosity calculation.

The study identifies the most reliable potential and method for this compound.

Abstract

For diisopropyl ether, a comparative assessment of the accuracy of determining the density and viscosity is carried out using the method of classical molecular dynamics using three potentials. The accuracy of determining the viscosity coefficients when using equilibrium and non-equilibrium calculation methods is also investigated.