Lexical Elements

Um primeiro andamento natural para o trabalho que trouxemos nessa dissertação consistiria em realizarmos análises para outros tipos de gases, em especial, para gases do efeito estufa (como dióxido de carbono e gás metano). Para gases constituídos apenas por hidrocarbonetos, os resultados obtidos aqui indicam que o potencial AIREBO em conjunto com a nossa metodologia para o H2 levam a estudos promissores. Já quando os gases apresentam

outros elementos que não sejam apenas carbono e hidrogênio, o potencial AIREBO não poderá ser utilizado. Portanto, precisaríamos alterar o potencial de interação entre o gás e o material. O próximo gás que desejamos nos debruçar e analisar é o metano (CH4).

O segundo andamento para nossa pesquisa consiste em buscarmos materiais que apresentem uma boa capacidade de liberação à temperatura ambiente. Pensando em termos de aplicações, a necessidade de acoplamento do material a algum tipo de resfriador torna a nossa proposta economicamente inviável. Para esse avanço, acreditamos que seja importante começarmos a analisar estruturas tridimensionais.

Por fim, um outro objetivo é realizarmos cálculos de adsorção utilizando a Teoria do Funcional de Densidade (em inglês, "Density Functional Theory", DFT). Diferentemente do potencial AIREBO, o DFT permite a análise de qualquer elemento químico. Além disso, o DFT poderia ser usado para parametrizar alguns potenciais clássicos, como o de Lennard-Jones, normalmente utilizados nas simulações de GCMC.

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