Molecular Simulation Study on the Density Behavior of n-Alkane/CO₂ Systems.

ABSTRACT: The density and volumetric behavior of three typical n-alkanes (hexane, octane, and decane) influenced by different mole fractions of CO₂ injected in them at temperatures from 303 to 363 K and pressures from 3.8 to 8.67 MPa were investigated by performing molecular dynamics simulations. It is shown that the mass density first increases and then decreases with increasing CO₂ mole fraction. Correspondingly, the system volume only slightly swells at low CO₂ contents while suddenly expanding when the CO₂ mole fraction exceeds a value of ∼60%. The calculations of structural properties and interaction energies indicate that at low CO₂ mole fractions, there are a few CO₂ molecules existing in the gap of alkane molecules, res

SUBMITTER: Wang Y 

PROVIDER: S-EPMC8582050 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature