Coleção de isotermas de CO2 via simulação molecular em materiais carbonosos visando caracterização e captura

Abstract

Recent data indicate that approximately 85% of energy consumed worldwide is supplied through the coal combustion, petroleum liquid derivates and natural gas. CO2 is already one of the main greenhouse gases. Today we produce 3,66 CO2 tonnes a year per person compared to 1,1 at the beginning of the century. Studies of carbon dioxide adsorption into carbonaceous materials are important because these materials have high affinity for CO2 and are candidates to capture especially in instances of coal bed methane-rich who have associate themselves to the coal deposits. With the aim of developing appropriate models for molecular simulation of carbonaceous materials applied Monte Carlo simulation in the grand canonical GCMC ensemble initially in slit pore models and later on new models of activated carbons with etched surface. Models of CO2 molecule and the force field parameters were adjusted on a graphite surface from isotherms calibration. With the adjustments it was possible to develop a collection of CO2 isotherms. The heterogeneity presence of type etched pores showed good potential to compose isotherms collections which result in a pore size distribution more realistic. Regularization parameters proved essential for obtaining stable solutions to the PSDs (Pore Size Distribution).