Conselho Nacional de Desenvolvimento CientÃfico e TecnolÃgico / O gÃs natural, cuja maior parte à constituÃda de metano, à um combustÃvel que vem se expandindo no mercado energÃtico global por possuir uma queima mais limpa que outros derivados petrolÃferos e por ser mais eficiente energeticamente. No entanto, ele possui como grande desvantagem frente a outros combustÃveis a dificuldade em ser armazenado devido a sua baixa densidade. Materiais microporosos vÃm sendo utilizados para aumentar tal densidade por meio da adsorÃÃo. No entanto, um dos problemas encontrados na utilizaÃÃo desses materiais se trata da diminuiÃÃo da capacidade adsortiva apÃs ciclos de carga e descarga de tanques de armazenamento. O estudo desse problema, porÃm, demanda um grande nÃmero de experimentos e uma aparelhagem relativamente sofisticada. Este trabalho propÃs a simulaÃÃo molecular como uma metodologia vÃlida a ser utilizada para o estudo da retenÃÃo de alcanos em carbono ativado e em oito estruturas metalorgÃnicas: IRMOF-1, ZIF-8, CuBTC, PCN-11, PCN-14, UiO-66, MIL-100 e MIL-101. Considerou-se o gÃs natural como uma mistura de metano (C1), etano (C2), propano (C3) e butano (C4) nas proporÃÃes de, respectivamente, 84,7:10:0,9:0,1. Para a validaÃÃo dos modelos utilizados nassimulaÃÃes, as isotermas simuladas de C1, C2, C3 e C4 foram ajustadas Ãs experimentais obtidas da literatura para cada um dos materiais. Foram entÃo realizadas isotermas multicomponentes e estudo de sÃtios de adsorÃÃo para o estudo da retenÃÃo de hidrocarbonetos e da influÃncia de fatores composicionais e estruturais nesse fenÃmeno. Observou-se que as MOFs MIL-100 e ZIF-8 sÃo as mais recomendadas para uso em tanques de GNA por critÃrios de capacidade, eficiÃncia adsortiva e estabilidade. Verificou-se ainda que MOFs que apresentam sÃtios de adsorÃÃo pouco dispersos apresentam uma maior tendÃncia à acumulaÃÃo de hidrocarbonetos. / Natural gas, which consists mostly of methane, is a fuel that has been expanding in the global energy market by having a cleaner burning than other petroleum derivatives and are more energy efficient. However, it has a great disadvantage compared to other fuels: it is difficult to be stored due to its low energy density. Microporous materials have been used to increase the energy density by adsorption. However, one of the problems encountered in using these materials it comes to the decrease in adsorption capacity after charge and discharge cycles of the storage tanks. The study of this problem, however, requires a large number of experiments and a relatively sophisticated equipment. This paper proposes themolecular simulation as a valid methodology to study the retention of alkanes in activated carbon, and eight metalorganic structures: IRMOF - 1, ZIF - 8, CuBTC, PCN- 11, PCN -14, UiO -66, MIL -100 and MIL- 101. We considered the natural gas as a mixture of methane (C1), ethane (C2), propane (C3) and butane (C4) in the proportions respectively 84,7:10:0,9:0,1. For the validation of the models used in the simulations, the simulated isotherms of C1, C2, C3 and C4 were adjusted to fit the experimental ones, obtained from the literature data for every material. Multicomponent isotherms were then performed, the retention of hydrocarbons were studied as well as the influence of compositional and structural factors to this phenomenon. We noticed that the MOFs MIL-100 and ZIF-8 are the most recommended to use in GNA tanks according to the criteria of capacity, adsorption efficiency and stability. We verified as well that MOFs that have adsorption sites too localized present a larger tendency to the accumulation of hydrocarbons.

The primary objective of this study is to provide a greater understanding of the tectonic evolution of the Warburton, Cooper, Eromanga and Lake Eyre Basins in central Australia. However, this study additionally attempts to provide a greater understanding of lineaments. This study compares lineament data with a traditional tectonic analysis in order to evaluate lineaments and to best understand the tectonic evolution of the region.

The primary objective of this study is to provide a greater understanding of the tectonic evolution of the Warburton, Cooper, Eromanga and Lake Eyre Basins in central Australia. However, this study additionally attempts to provide a greater understanding of lineaments. This study compares lineament data with a traditional tectonic analysis in order to evaluate lineaments and to best understand the tectonic evolution of the region.