Simulação molecular do equilíbrio de fases de hidrocarbonetos e suas misturas com CO2 e H2O pelo método de Monte Carlo

• Autor(a) principal: Gusmão, Patrícia Braga
• Data de Publicação: 2016
• Tipo de documento: Dissertação
• Idioma: por
• Título da fonte: Biblioteca Digital de Teses e Dissertações da UERJ
• Texto Completo: http://www.bdtd.uerj.br/handle/1/15843
• topic: Simulation; liquid vapor equilibria; equilibrium properties of mixtures; Monte Carlo method; Simulação; equilíbrio líquido vapor; método de Monte Carlo; propriedades de equilíbrio de misturas; CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA::QUIMICA ORGANICA

The system composed of hydrocarbons, CO2 and H2O is one of the most important geological fluids in Earth. The precise description of phase behavior in such system is essential to many industrial and technological fields, such as design of separation equipment in chemical and energy industries, enhanced oil recovery, and advanced geothermal systems containing CO2. The interest in this system has increased due to the growing importance of capture and geological storage of CO2 and its injection as a secondary method of oil recovery. The carbon dioxide facilitates fluid flow in porous media, since it causes increase in volume, decreases interfacial tension of water and reduces viscosity of the system. In such context, it is of major importance to obtain data of phase equilibrium in order to correctly model fluid behavior. The present work aims to analyses phase equilibrium of hydrocarbons and their mixtures with water and carbon dioxide by molecular simulation using the Monte Carlo method. It was performed molecular phase equilibrium simulation of pure pentane, binary mixture of pentane and carbon dioxide, and the ternary mixture of methane, carbon dioxide and water. The results were compared with experimental data and empirical data in order to determine if the model is able to predict the equilibrium properties of phases in the studied systems. A good agreement is reached when comparing simulated and experimental data of pure pentane vaporization enthalpy, as well as predicting the carbon dioxide mole fraction in the vapour phase of the binary mixture. Molar fraction of CO2 in vapour phase of the ternary mixture was compared with experimental data and empirical data, and the difference between them was acceptable. This work presents the challenges and the importance of improving current molecular models to accurately predict the behavior of hydrocarbons and their mixtures with water and carbon dioxide