+1 Recommend
1 collections
      • Record: found
      • Abstract: found
      • Article: found
      Is Open Access

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


        , 1 , 2 , 3

      ScienceOpen Preprints


      Monte Carlo simulation, GEMC, Gibbs ensemble , CO2, Carbon Dioxide, TraPPE-UA, EPM2

      Read this article at

          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.


          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).

          Related collections

          Author and article information

          ScienceOpen Preprints
          4 December 2020
          [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

          This work has been published open access under Creative Commons Attribution License CC BY 4.0 , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Conditions, terms of use and publishing policy can be found at .

          The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.

          Engineering, Chemistry, Physics, Mathematics

          EPM2, Monte Carlo simulation, GEMC, Gibbs ensemble , CO2, Carbon Dioxide, TraPPE-UA


          Comment on this article