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FY2005 FRED Database Project Description:

Project Information

 

 

Project Title:

Enhancing the Atomic Level Understanding of CO2 Mineral Sequestration Mechanisms via Advanced Computational Modeling

 

Project I.D.:

DE-FG26-01NT41295

 

FE Program:

Adv. Power - Supporting Research and Environmental Technology

 

Research Type:

Basic Research          

 

Funding Memorandum:

Grant - UCR                            

 

 

Project Performer

 

 

Performer Type:

State Higher Education Institution

 

Performer:

Arizona State University

 

Performer Address:

873503
Research Administration

 

Other Project Team Members:

 

 

 

Project Dates

 

 

Project Start Date:

30-Sep-01

 

Project End Date:

19-Sep-05

 

 

Project Location

 

 

City:

Tempe

 

State:

AZ

 

ZIP Code:

85287-3503

 

Congressional District:

5

 

Responsible FE Site:

NETL

 

 

Project Contact

 

 

Name:

Chizmeshya, Andrew

 

Telephone:

(480) 965-6072

 

Fax Number:

(480) 965-9004

 

Email Address:

chizmesh@asu.edu                  

 

 

DOE/FE Contact

 

 

Name:

Litynski, John T

 

Telephone Number:

(304) 285-1339

 

Site Location:

NETL

 

Email Address:

John.Litynski@netl.doe.gov

 

 

Cost & Funding Info.

 

 

Total Estimated Cost:

$262,545

 

DOE Share:

$195,717

 

Non-DOE Share:

$66,828

 

 

Project Description

 

 

Project Description:

The project objective is to use advanced first-principles simulation techniques in concert with experimental observations to develop a detailed; quantitative; atomic-level understanding of aqueous-solution serpentine carbonation mechanisms. The goal is to develop the necessary atomic-level understanding to facilitate the engineering of improved carbonation feedstock materials and reaction processes for CO2 sequestration.

 

Project Background:

 

 

Project Accomplishments:

[NOTE: Updated information not available beginning 2004]

30-Sep-02:
Accomplishment: Verification of X-Ray Diffraction by Simulation of Serpentine Materials                            
Description: State-of-the-art quantum mechanical simulation methods were used

to predict the existence of a novel, metastable, meta-serpentine

material in which order and disorder coexist. This was used to

explain the unusual progression of xray diffraction patterns ob-

served in association with the heat treatment of serpentine feed-

stock minerals.



30-Sep-02:
Accomplishment: Dehydroxylation Process Simulated                                                                   
Description: Studies were undertaken to elucidate the origin of dehydroxylation

mechanisms via simulation of early stage decomposition (%OH loss

in the 0-15% range). First principles simulation of the subtle

structural changes associated with initial dehydroxylation led a

new method for analyzing xray data -- Differential Diffraction

Analysis -- in which small, systematic XRD spectral changes are

simulated and compared with experiment directly. By separating the

effect of chemical modification from bonding/coordination changes

the method provides new insight into structure modification.

 

 

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