Mie 16-6 force field predicts viscosity with faster-than-exponential pressure dependence for 2,2,4-trimethylhexane

Author(s)

Richard A. Messerly, Michelle C. Anderson, S. M. Razavi, J. R. Elliott

Abstract

In response to the 10th Industrial Fluid Properties Simulation Challenge, we report viscosity (eta) estimates of 2,2,4-trimethylhexane at 293 K for a range of pressures (P) from 0.1 MPa to 1000 MPa. The Potoff force field is utilized in this study, as a previous study demonstrated that it provides reliable estimates of eta with respect to P. Whereas most studies report only the uncertainties associated with random fluctuations in the simulation output, we investigate the effect of uncertainties arising from the force field nonbonded and torsional parameters. The pressure-viscosity coefficient as a function of pressure is reported for several different empirical models, namely, McEwen-Paluch, Roelands, Roelands-Modified and Barus. Although the uncertainties increase substantially with increasing pressure, cross-validation model selection provides quantitative evidence supporting so-called super-Arrhenius behavior with an inflection point in a log10(eta)-P plot around 200 MPa.

Citation

Fluid Phase Equilibria

Pub Type

Journals

Keywords

Pressure-viscosity coefficient, Industrial Fluid Properties Simulation Challenge, Uncertainty Quantification, Molecular Dynamics Simulation

Citation

Messerly, R. , Anderson, M. , Razavi, S. and Elliott, J. (1970), Mie 16-6 force field predicts viscosity with faster-than-exponential pressure dependence for 2,2,4-trimethylhexane, Fluid Phase Equilibria (Accessed October 5, 2024)