Study of Monte Carlo Simulation Method for Methane Phase Diagram Prediction using Two Different Potential Models

Kadoura, Ahmad Salim

Study of Monte Carlo Simulation Method for Methane Phase Diagram Prediction using Two Different Potential Models

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Type

Thesis

Date

2011-06-06

Abstract

Lennard-Jones (L-J) and Buckingham exponential-6 (exp-6) potential models were used to produce isotherms for methane at temperatures below and above critical one. Molecular simulation approach, particularly Monte Carlo simulations, were employed to create these isotherms working with both canonical and Gibbs ensembles. Experiments in canonical ensemble with each model were conducted to estimate pressures at a range of temperatures above methane critical temperature. Results were collected and compared to experimental data existing in literature; both models showed an elegant agreement with the experimental data. In parallel, experiments below critical temperature were run in Gibbs ensemble using L-J model only. Upon comparing results with experimental ones, a good fit was obtained with small deviations. The work was further developed by adding some statistical studies in order to achieve better understanding and interpretation to the estimated quantities by the simulation. Methane phase diagrams were successfully reproduced by an efficient molecular simulation technique with different potential models. This relatively simple demonstration shows how powerful molecular simulation methods could be, hence further applications on more complicated systems are considered. Prediction of phase behavior of elemental sulfur in sour natural gases has been an interesting and challenging field in oil and gas industry. Determination of elemental sulfur solubility conditions helps avoiding all kinds of problems caused by its dissolution in gas production and transportation processes. For this purpose, further enhancement to the methods used is to be considered in order to successfully simulate elemental sulfur phase behavior in sour natural gases mixtures.

Citation

Kadoura, A. S. (2011). Study of Monte Carlo Simulation Method for Methane Phase Diagram Prediction using Two Different Potential Models. KAUST Research Repository. https://doi.org/10.25781/KAUST-1832I