Molecular dynamics simulation of the key characteristics of the supercritical CO2–pentaerythritol tetraacetate system

Abstract

Supercritical CO2 is widely used in many fields of industry. Investigation of statistical mechanics of CO2 fluid under quasi critical and supercritical state has great significance. Equilibrium molecular dynamics (EMD) simulations are carried out to investigate the statistical mechanics and macroscopic performance of CO2 fluid under the quasi critical and supercritical state. The results show that the bond length and bond angle distributions for supercritical CO2 are Gaussian distribution basically. The dimers’ proportion of supercritical CO2 system changes with pressure increasing. T-type dimer has high share within the system when pressure is higher than 9MPa. It can be inferred that T-type dimer leads to CO2 physical properties changing tempestuously under supercritical state. The effect that lubricating oil has on microstructure and heat transfer of supercritical CO2 is also investigated in the present work. The results show the lubricating oil produces significant effect on the dimers’ structure under low pressure.