Improved liquid mixture viscosity predictions with the TLVMie force field

Prediction of liquid mixture viscosities has historically proven very difficult. All techniques used currently in modern chemical process simulators are interpolative in nature and require, at minimum, the pure-component viscosities. Methods with greater accuracy require several experimental mixture...

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Veröffentlicht in:Fluid phase equilibria 2023-07, Vol.570, p.113782, Article 113782
Hauptverfasser: Carlson, Daniel J., Giles, Neil F., Wilding, W. Vincent, Knotts, Thomas A.
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Sprache:eng
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Zusammenfassung:Prediction of liquid mixture viscosities has historically proven very difficult. All techniques used currently in modern chemical process simulators are interpolative in nature and require, at minimum, the pure-component viscosities. Methods with greater accuracy require several experimental mixture viscosity data points. The recently developed TLVMie (Transferable Liquid Viscosity Mie) force field has shown great potential with pure-component viscosity prediction, and this work examines its ability to predict liquid mixture viscosities. Specifically, the prediction capability of existing interpolative schemes, along with the TLVMie model and standardized molecular simulation techniques, are evaluated against 487 experimental data points from 31 different binary, ternary, quaternary, and quinary mixtures containing alkanes and alkylbenzenes. TLVMie mixture simulations predict viscosities with an average absolute deviation of 4.5%. Mixture viscosity predictions made with the TLVMie force field are shown to be more accurate than existing techniques, and unlike these other techniques, the simulation predictions do not require experimental density and viscosity data.
ISSN:0378-3812
1879-0224
DOI:10.1016/j.fluid.2023.113782