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.