Phase Behavior of Pure Components - Carbon Dioxide, n-Decane and Argon: Test of Simulation Software-Molecular Simulation Techniques (Gibbs Ensemble Monte Carlo Simulation)

Phase equilibrium of CO 2 decane liquids plays an important role in long-term behavior and storage of carbon dioxide in deep underground reservoirs and oil and gas wells. To this end, the Gibbs ensemble Monte Carlo (GEMC) simulation in the constant volume (canonical NVT ) ensemble were carried out to calculate the phase behavior of pure components viz- carbon dioxide, n-decane and argon. The Transferable Potential for Phase Equilibria (TraPPEUA) force fields was used to predict the vaporliquid equilibria coexistence behavior of decane and argon, while Elementary Physical Model 2 (EPM2 model) for carbon dioxide, were performed with constant volume GEMC simulation. From the results obtained, TraPPE-UA force field successfully studied the phase behavior of n -decane and argon, and by using rescaled EPM2 model the vapour-liquid equlibria of carbon dioxide (CO 2 ) was examined their miscibility (solubility) and the possibility of storing and tracking stored carbon dioxide in a reservoir (geological well).