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Use of Molecular Modeling to Determine the Interaction and Competition of Gases Within Coal for Carbon Dioxide Sequestration, Annual Technical Progress Report: 2003

Description: 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… more
Date: May 14, 2004
Creator: Evanseck, Jeffrey D.; Madura, Jeffry D. & Mathews, Jonathan P.
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