Transport Properties of Waxy Crude Oil: A Molecular Dynamics Simulation Study
XJ Chen and L Hou and XY Wei and D Bedrov, ACS OMEGA, 5, 18557-18564 (2020).
To study the effects of paraffin on viscosity of waxy crude oil and transport properties of small molecules, light and waxy crude oil models were investigated at atmospheric pressure and 293-323 K temperature range using atomistic molecular dynamics simulations. The optimized parameters for liquid simulations all-atom (OPLS-AA) and atomistic polarizable potential for liquids, electrolytes, and polymers (APPLE&P) force fields were employed. The self-diffusion coefficients, viscosity, and paraffin configurations were compared for two oil models and between the two employed force fields. However, the behavior of paraffin molecules predicted by two force fields was quite different. Simulations using the OPLS-AA force field showed crystallization of longer paraffin molecules below 323 K, while simulations with the APPLE&P force field demonstrated a homogeneous mixture down to 293 K. To provide additional validation of the employed force fields, the density, diffusion coefficient, and crystallization of pure alkanes were compared with experimental data. The density and diffusion coefficients of n-C-6 and n-C-14 simulated with the APPLE&P force field were found to be in much closer agreement with the experimental data. The OPLS-AA force field was found to overestimate the crystallization temperature of pure alkanes. Therefore, simulations with the APPLE&P provide more realistic description of the waxy oil structure and transport properties. In this temperature range, the paraffin molecules are homogeneously distributed in the mixture, and viscosity of the system increased by a factor of two compared to light oil. Crystallization of paraffins requires lower temperatures or/and the presence of other components such as nanoparticles or asphaltene molecules to facilitate nucleation.
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