Molecular dynamics simulation of the interaction between palmitic acid and high pressure CO₂.

ABSTRACT: 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 293-353 K and 5-30 MPa, 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 literatur

SUBMITTER: Li F 

PROVIDER: S-EPMC10663787 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature