Abstract:

The solvation behavior of n-alkane in supercritical CO₂ was studied via the multiscale computer simulations combining atomistic molecular dynamics (MD) and dissipative particle dynamics (DPD) techniques. Firstly, the physical properties such as density, solubility parameter were calculated from atomistic molecular dynamics simulations. Next, a dissipative particle dynamics model was constructed with the solubility parameters to simulate the solvation behavior of n-C39 in supercritical CO₂. The solubility of n-C39 in supercritical CO₂ at different pressures was measured by visual images and order parameters. The minimum miscible pressure of n-C39 in supercritical CO₂ was also estimated based on the order parameter values at different pressures.

Key words: molecular dynamics, dissipative particle dynamics, solubility parameter, order parameter