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

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We have made progress in carrying out large scale molecular dynamics simulations using the CHARMM force field in order to refine our coal/guest interactions. There have been two issues facing us over the last year. First, we have had to create a completely new topology and parameter definition for coal. Since we are using a classical force field, we have adopted the strategy of treating coal composed of individual common fragments based upon a distribution of mass, composition, and bonding. Our procedure is similar to treating a protein as being composed of the discrete set of amino acids. Second, we ... continued below

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24 pages

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Evanseck, Jeffrey D.; Madura, Jeffry D. & Mathews, Jonathan P. May 27, 2005.

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We have made progress in carrying out large scale molecular dynamics simulations using the CHARMM force field in order to refine our coal/guest interactions. There have been two issues facing us over the last year. First, we have had to create a completely new topology and parameter definition for coal. Since we are using a classical force field, we have adopted the strategy of treating coal composed of individual common fragments based upon a distribution of mass, composition, and bonding. Our procedure is similar to treating a protein as being composed of the discrete set of amino acids. Second, we have had to incorporate the quality CO{sub 2} parameters that we have developed over the last two years. There are the geometric and arithmetic procedures, which we have successfully implemented. We have utilized computational molecular modeling to generate a state-of-the-art large scale structural representation of a bituminous coal of low volatile 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 are close to carrying out molecular dynamics simulations, which will allow us to explore and test the newly created model of coal.

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24 pages

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OSTI as DE00841533

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  • Other Information: PBD: 27 May 2005

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  • Report No.: NONE
  • Grant Number: FG26-02NT41556
  • DOI: 10.2172/841533 | External Link
  • Office of Scientific & Technical Information Report Number: 841533
  • Archival Resource Key: ark:/67531/metadc780793

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  • May 27, 2005

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  • Dec. 3, 2015, 9:30 a.m.

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  • Jan. 3, 2017, 1:38 p.m.

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Evanseck, Jeffrey D.; Madura, Jeffry D. & Mathews, Jonathan P. USE OF MOLECULAR MODELING TO DETERMINE THE INTERACTION AND COMPETITION OF GASES WITHIN COAL FOR CARBON DIOXIDE SEQUESTRATION, report, May 27, 2005; United States. (digital.library.unt.edu/ark:/67531/metadc780793/: accessed June 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.