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Predicting viscosity-concentration dependencies of binary organic mixtures using molecular dynamics methods
Fluid Phase Equilibria. 2025. Vol. 589. Article 114244.
The shear viscosity of organic liquids is very important for industrial applications. This paper focuses on the blind prediction of concentration-viscosity dependencies for organic mixtures at 298.15 K and 1 bar using molecular dynamics methods. Two mixtures are considered: tributyrin+1-decanol and 1,2-butanediol+1-decanol. The interatomic interactions are described using the COMPASS force field, which is modified for the reproduction of pure compound viscosities. The Green–Kubo method is used to calculate the shear viscosities. Our approach provides accurate predictions for the viscosities of mixtures with a relative mean absolute error below 10%. This work is devoted to the participation in the 12th Industrial Fluid Properties Simulation Challenge.
Keywords: molecular dynamicsshear viscosityForce field tuningGreen–KuboConcentration dependenceOrganic mixtures
Publication based on the results of:
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