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

Abstract

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.

Authors:
; ;
Publication Date:
Research Org.:
Duquesne University (US)
Sponsoring Org.:
(US)
OSTI Identifier:
826305
DOE Contract Number:  
FG26-02NT41556
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 14 May 2004
Country of Publication:
United States
Language:
English
Subject:
01 COAL, LIGNITE, AND PEAT; BITUMINOUS COAL; CARBON DIOXIDE; COAL; GASES; SIMULATION

Citation Formats

Evanseck, Jeffrey D, Madura, Jeffry D, and Mathews, Jonathan P. USE OF MOLECULAR MODELING TO DETERMINE THE INTERACTION AND COMPETITION OF GASES WITHIN COAL FOR CARBON DIOXIDE SEQUESTRATION. United States: N. p., 2004. Web. doi:10.2172/826305.
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. United States. https://doi.org/10.2172/826305
Evanseck, Jeffrey D, Madura, Jeffry D, and Mathews, Jonathan P. 2004. "USE OF MOLECULAR MODELING TO DETERMINE THE INTERACTION AND COMPETITION OF GASES WITHIN COAL FOR CARBON DIOXIDE SEQUESTRATION". United States. https://doi.org/10.2172/826305. https://www.osti.gov/servlets/purl/826305.
@article{osti_826305,
title = {USE OF MOLECULAR MODELING TO DETERMINE THE INTERACTION AND COMPETITION OF GASES WITHIN COAL FOR CARBON DIOXIDE SEQUESTRATION},
author = {Evanseck, Jeffrey D and Madura, Jeffry D and Mathews, Jonathan P},
abstractNote = {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.},
doi = {10.2172/826305},
url = {https://www.osti.gov/biblio/826305}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 14 00:00:00 EDT 2004},
month = {Fri May 14 00:00:00 EDT 2004}
}