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

Abstract

Phase equilibrium of CO ₂decane 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).

Journal

Title: ScienceOpen Preprints

Publisher: ScienceOpen

Publication date (Electronic preprint): 4 December 2020

Affiliations

[1 ] Department of Food Technology Akanu Ibiam Federal Polytechnic Unwana Ebonyi State Nigeria

[2 ] Department of Chemical Engineering, University of Benin Edo State Nigeria

[3 ] Department of Mathematics, Informatic, Computer and Statistics, Alex Ekwueme Federal University Ndufu Alike, Ikwor Ebonyi State, Nigeria

Article

DOI: 10.14293/S2199-1006.1.SOR-.PP3UMIW.v1

License:

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