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

PDF Version Also Available for Download.

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 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.

Physical Description

18 pages

Creation Information

Evanseck, Jeffrey D.; Madura, Jeffry D. & Mathews, Jonathan P. May 14, 2004.

Context

This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this report can be viewed below.

Who

People and organizations associated with either the creation of this report or its content.

Provided By

UNT Libraries Government Documents Department

Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.

Contact Us

What

Descriptive information to help identify this report. Follow the links below to find similar items on the Digital Library.

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 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.

Physical Description

18 pages

Notes

OSTI as DE00826305

Source

  • Other Information: PBD: 14 May 2004

Language

Item Type

Identifier

Unique identifying numbers for this report in the Digital Library or other systems.

  • Report No.: NONE
  • Grant Number: FG26-02NT41556
  • DOI: 10.2172/826305 | External Link
  • Office of Scientific & Technical Information Report Number: 826305
  • Archival Resource Key: ark:/67531/metadc782688

Collections

This report is part of the following collection of related materials.

Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

What responsibilities do I have when using this report?

When

Dates and time periods associated with this report.

Creation Date

  • May 14, 2004

Added to The UNT Digital Library

  • Dec. 3, 2015, 9:30 a.m.

Description Last Updated

  • Jan. 3, 2017, 1:38 p.m.

Usage Statistics

When was this report last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 2

Interact With This Report

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

Citations, Rights, Re-Use

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 14, 2004; United States. (digital.library.unt.edu/ark:/67531/metadc782688/: accessed January 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.