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Molecular dynamics simulations of oil components at geological conditions

Modern methods of computational chemistry, including molecular dynamics and quantum mechanics of molecular systems, allow one to obtain accurate values of structural parameters and physicochemical properties of complex systems for a wide range of temperatures and pressures without resorting to experiment. In this work, we explore the effects of physical conditions on densities and viscosities of typical petroleum components, including hexane, octane, dodecane, and octadecane, for temperatures and pressures ranging from ambient conditions (298 K, 1 bar) to geophysical conditions of the upper mantle (2000 K, 60 kbar). Theoretical results are compared with the experimental data and show good agreement in the case of densities and somewhat poorer agreement for viscosities (diffusion coefficients).