Molecular Dynamics in the Energy Sector: Experiment and Modeling of the CO2/CH4 Mixture

Abstract

Knowledge of the thermodynamic properties of fluids and their mixtures is fundamental to the design of industrial processes. In the field of tertiary oil and gas production, significant experimental effort to identify properties of compressed gas mixtures has been made worldwide. Often expensive and dangerous high-pressure laboratory methods are used. Consequently, it is important to have a reliable simulation approach that allows exploratory and predictive modeling. In this work, experimental surface tension of a CO2 and CH4 mixture at elevated pressures is presented and discussed. The surface tension is an important quantity in several processes, (e.g., for describing multiphase flow). Molecular dynamics (MD) simulations are utilized to calculate the thermodynamic properties (i.e., surface tension, density, molar fractions, phase diagrams) under process-relevant conditions. MD has the potential to predict the values of these properties and provide insight into the principal behavior of the whole system....