We perform molecular dynamics simulations to model density as a function of temperature for 74 alkanes with 5–10 carbon atoms and non-equilibrium molecular dynamics simulations in the NVT ensemble to model the kinematic viscosity of 10 linear alkanes as a function of molecular weight, pressure, and temperature. To model density, we perform simulations in the NPT ensemble before applying correction factors to exploit the systematic error in the SciPCFF force field and compare the results to experimental values, obtaining an average absolute deviation of 3.4 at 25 °C and of 7.2 at 100 °C. We develop a sampling algorithm that automatically selects good shear rates at which to perform viscosity simulations in the NVT ensemble and use the Carreau model with weighted least squares regression to extrapolate Newtonian viscosity. Viscosity simulations are performed at experimental densities and show an excellent agreement with experimental viscosities, with an average percent deviation of −1% and an average absolute percent deviation of 5%. Future plans to study and apply the sampling algorithm are outlined.
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7 July 2020
Research Article|
July 01 2020
Enhancing NEMD with automatic shear rate sampling to model viscosity and correction of systematic errors in modeling density: Application to linear and light branched alkanes
Pavao Santak
;
Pavao Santak
a)
Theory of Condensed Matter, Department of Physics, University of Cambridge
, J.J.Thomson Avenue, Cambridge CB3 0HE, United Kingdom
a)Author to whom correspondence should be addressed: [email protected]
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Gareth Conduit
Gareth Conduit
Theory of Condensed Matter, Department of Physics, University of Cambridge
, J.J.Thomson Avenue, Cambridge CB3 0HE, United Kingdom
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a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 153, 014102 (2020)
Article history
Received:
February 11 2020
Accepted:
June 11 2020
Citation
Pavao Santak, Gareth Conduit; Enhancing NEMD with automatic shear rate sampling to model viscosity and correction of systematic errors in modeling density: Application to linear and light branched alkanes. J. Chem. Phys. 7 July 2020; 153 (1): 014102. https://doi.org/10.1063/5.0004377
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