Solubility of CO2 in Cryogenic Methane: Molecular Dynamics Study

Abstract

It is necessary to estimate the solubility of solids in liquid solvents during cryogenic processes. In this paper, a new approach is presented to calculate CO₂ solubility in cryogenic methane by molecular dynamics simulation. The isothermal-isobaric ensemble is employed to simulate the solution system while different CO₂ potential models interplay with the LJ sphere of CH₄. The classical nucleation theory is referenced to statistic number of solid phase CO₂. Ultimately, the solubility of CO₂ is the sum of total CO₂ to deduct the numbers of CO₂ in the solid phase. The results show that LJ and rigid CO₂ models are less appropriate for the new method. The flexible models are partly accordance with experimental data.