Binary mixtures of supercritical carbon dioxide with methanol. A molecular dynamics simulation study

Molecular dynamics simulations were performed on supercritical mixtures of MeOH in CO2 with MeOH mole fractions in the range 0.0939–0.1173 at 323.15 K and pressure from 9.952 to 16.96 MPa. It is found that the EPM2 model of CO2 with the J2 model of MeOH predicts the experimental pVT relationship of the fluid in this region quite good. Furthermore, the structural and hydrogen-bonding data obtained reveal the existence of MeOH type aggregates in the mixed fluid. The latter finding was found to be in agreement with conclusions from previous experimental studies on this system.