USE OF MOLECULAR MODELING TO DETERMINE THE INTERACTION AND COMPETITION OF GASES WITHIN COAL FOR CARBON DIOXIDE SEQUESTRATION
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.
- Research Organization:
- Duquesne University (US)
- Sponsoring Organization:
- (US)
- DOE Contract Number:
- FG26-02NT41556
- OSTI ID:
- 826305
- Resource Relation:
- Other Information: PBD: 14 May 2004
- Country of Publication:
- United States
- Language:
- English
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