SimulaÃÃo de redes porosas metal-orgÃnicas usadas no armazenamento de gÃs natural

AUTOR(ES)
DATA DE PUBLICAÇÃO

2007

RESUMO

The natural gas is mainly stored in vessels by its compression at very high pressure. This pressure can be decreased by the natural gas storage in a vessel filled of a specific solid porous material due to the interaction between the material atoms and the gas (adsorption phenomena); which decreases the coasts and risks of the process. One example of material that can be used in this application is the isoreticular metal organic framework (IRMOF), a crystal with highly porosity of cubic lattice with metallic vertices connected by aromatic organic linkers. We realized ab initio/semi-empirical calculations and Molecular Dynamics simulations of the IRMOF framework to understand the details about its interactions with natural gas components, emphasizing the effect of the concentration of the gas in its diffusion in the framework, the determination of the bond sites of the framework with the gas and the influence of the length and ramification of the hydrocarbons. We realized the occurrence of gas-liquid methane transition phase within the IRMOF framework pores at high concentrations. We performed Grand Canonical Monte Carlo simulations to generate the methane adsorption isotherms of some IRMOFs. With that we suggested a new IRMOF framework with potential for better efficiency in the natural gas storage then all the others IRMOFs synthesized or proposed in the literature until the moment. This work exemplifies how the computational chemistry can act saving time and effort of experimental procedures in the development of the natural gas technology

ASSUNTO(S)

isoterma de adsorÃÃo isotherms quimica gÃs natural natural gas adsorption irmof diffusion irmof difusÃo

ACESSO AO ARTIGO

Documentos Relacionados