Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration

Thumbnail image of item number 1 in: 'Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration'.
Thumbnail image of item number 2 in: 'Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration'.
Thumbnail image of item number 3 in: 'Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration'.
Thumbnail image of item number 4 in: 'Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration'.
Showing 1-4 of 30 pages in this report.

PDF Version Also Available for Download.

Description

To further our understanding and develop the method for measuring the DICs under geological sequestration conditions, we studied the infrared spectra of DICs under high pressure and temperature conditions. First principles simulations of DICs in brine conditions were performed using a highly optimized ReaxFF-DIC forcefield. The thermodynamics stability of each species were determined using the 2PT method, and shown to be consistent with the Reax simulations. More importantly, we have presented the IR spectra of DIC in real brine conditions as a function of temperature and pressure. At near earth conditions, we find a breaking of the O-C-O bending modes … continued below

Creation Information

Goddard, William November 30, 2012.

Context

This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by the UNT Libraries Government Documents Department to the UNT Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 15 times. More information about this report can be viewed below.

Who

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

Author

Sponsor

Publisher

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.

About | Browse this Partner

Contact Us

Corrections Questions

What

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

Description

To further our understanding and develop the method for measuring the DICs under geological sequestration conditions, we studied the infrared spectra of DICs under high pressure and temperature conditions. First principles simulations of DICs in brine conditions were performed using a highly optimized ReaxFF-DIC forcefield. The thermodynamics stability of each species were determined using the 2PT method, and shown to be consistent with the Reax simulations. More importantly, we have presented the IR spectra of DIC in real brine conditions as a function of temperature and pressure. At near earth conditions, we find a breaking of the O-C-O bending modes into asymmetric and symmetric modes, separated by 100cm{sup -1} at 400K and 5 GPa. These results can now be used to calibrate FTIR laser measurements.

Subjects

STI Subject Categories

Language

Item Type

Identifier

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

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.

About | Browse this Collection

What responsibilities do I have when using this report?

Digital Files

When

Dates and time periods associated with this report.

Creation Date

  • November 30, 2012

Added to The UNT Digital Library

  • May 19, 2016, 9:45 a.m.

Description Last Updated

  • May 20, 2019, 3:53 p.m.

Usage Statistics

When was this report last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 15
More Statistics

Interact With This Report

Here are some suggestions for what to do next.

Start Reading

Thumbnail image of item number 1 in: 'Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration'.
Thumbnail image of item number 2 in: 'Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration'.
Thumbnail image of item number 3 in: 'Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration'.
Thumbnail image of item number 4 in: 'Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration'.

PDF Version Also Available for Download.

Citations, Rights, Re-Use

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

Links for Robots

Helpful links in machine-readable formats.

Archival Resource Key (ARK)

International Image Interoperability Framework (IIIF)

Metadata Formats

Images

URLs

Stats

Goddard, William. Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration, report, November 30, 2012; California. (https://digital.library.unt.edu/ark:/67531/metadc838569/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.

Back to Top of Screen