USE OF MOLECULAR MODELING TO DETERMINE THE INTERACTION AND COMPETITION OF GASES WITHIN COAL FOR CARBON DIOXIDE SEQUESTRATION

[摘要] We have utilized computational molecular modeling to generate a state-of-the-art large scale structural representation of a bituminous coal of lower bituminous rank. This structure(s) has been used to investigate the molecular forces between the bituminous coal structure (or idealized pores) and the molecular species CH{sub 4} and CO{sub 2}. We have created a new force field for these simulations and are currently carrying out molecular dynamics simulations. An initial step performed is to help define the issues with sequestration utilizing the molecular modeling approach. Once defined advanced molecular modeling techniques can be utilized in investigating sorbent and host behavior.

[发布日期] 2004-05-14 [发布机构] Duquesne University (United States)

[关键词] Carbon Dioxide;01 Coal, Lignite, And Peat;Bituminous Coal;Gases;Simulation