Data from: Molecular dynamics simulation of the interaction between palmitic acid and high pressure CO2

In this study, molecular dynamics simulation was used to explore the
interaction characteristics of palmitic acid and CO2, and the effects of
temperature and pressure on the solubility of palmitic acid in CO2 were
investigated. In the range of 293K-353K and 5MPa-30MPa, the snapshot of
palmitic acid distribution in CO2 shows that the molecular chain of
palmitic acid in high-density CO2 system is more straight and more
dispersed than that in low-density CO2 system. The radial distribution
function further clearly shows that the solubility of palmitic acid in CO2
decreases with the increase of temperature and increases with the increase
of pressure, which is consistent with the fatty acid solubility data
reported in the literature and the setting rules of supercritical CO2
extraction process conditions. As the temperature decreases and the
pressure increases, the interaction energy between palmitic acid and CO2
increases, which is conducive to overcoming the intermolecular force of
palmitic acid and promoting dissolution. The solubility parameters of
palmitic acid and CO2 can better reflect the trend of palmitic acid
solubility changing with temperature and pressure, which can play a
guiding role in the determination of process conditions and even the
development of new processes.