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Integrating Crystallographic and Computational Approaches to Carbon-Capture Materials for the Mitigation of Climate Change

Integrating crystallographic and computational approaches to carbon-capture materials for the mitigation of climate change

NIST hosted a workshop “Integrating crystallographic and computational approaches to carbon-capture materials for the mitigation of climate change” at the National Cybersecurity Center of Excellence in Rockville, Maryland, October 31 – November 1, 2023 from 8:30 a.m. to 5:00 p.m.

The continual rise in anthropogenic CO2 concentration and its effect on climate change call for the implementation of carbon capture technologies to reduce the CO2 concentration in the atmosphere. Porous solid sorbents, including metal-organic frameworks (MOFs), are feasible candidates for gas capture and storage, but a significant bottleneck in developing advanced sorbents lies in determining their structures. The existing difficulties can be overcome by integrating crystallographic methods and theoretical modeling. This workshop provided a forum for experimentalists and theorists from academia, government, and industry who are working on the structural aspects of CO2 capture and sequestration materials to review the current state of the art in this field and discuss opportunities for collaborative research required to develop tools for rapid determination of the structures of porous solid sorbents and the effect of structure on the carbon capture performance.

List of Speakers:

  • Jason Benedict, SUNY Buffalo
  • Yu-Sheng Chen, U. of Chicago and NSF’s ChemMatCARS 
  • Felipe Gandara, Spanish National Research Council
  • Christopher Hendon, U. of Oregon
  • David Keen, U. K. Science and Technology Facilities Council (STFC)
  • Ute Kolb, Johannes Gutenberg University, Mainz
  • Lan Li, Boise State University
  • Taner Yildirim, NIST Gaithersburg 
  • Shengqian Ma, U. North Texas
  • William Morris, NuMat
  • Aditya Nandy , U. Chicago

  • Peter Ravikovitch, ExxonMobil
  • Tomce Runcevski, Southern Methodist U.
  • Mustapha Soukri, RTI International
  • Anuroop Sriram, Meta
  • Chris Wilmer, U. Pittsburgh
  • Wei Zhou, NIST Gaithersburg
  • Jan Steckel, Department of Energy, National Energy Technology Laboratory

 

Agenda

Integrating Crystallographic and Computational Approaches to Carbon-Capture Materials for the Mitigation of Climate Change

 October 30, Evening Before 

Start Time 

 

6:00 pm

Reception at Rockville Sheraton (Full registration required)

Day 1: October 31, 2023

Start Time 

End Time 

Speaker(s)  

Session Name/Information 

8:15 am

 

 

Hotel Shuttle Departs Rockville Sheraton for Drop off at NIST NCCoE

8:30

9:00

 

Arrival and check in

9:00

9:05

Eric Cockayne, NIST

Welcome

9:05

9:15

Anna Sberegaeva, NIST

Opening remarks

 

 

 

Session 1: Complex Porous Structure Diffraction

9:15

9:45

Tomce Runcevski, Southern Methodist University

 

9:45

10:15

Ute Kolb, Johannes Gutenberg University, Mainz

 

10:15

10:40

 

Coffee break

10:40

11:10

Jason Benedict, University at Buffalo SUNY

 

 

 

 

Session 2: Structure Prediction and Modeling

11:10

11:40

Christopher Hendon, U. Oregon

 

11:40 a.m

12:10 p.m.

Chris Wilmer, University of Pittsburgh

 

12:10

1:10

 

LUNCH

1:10

1:40

Janice Steckel, National Energy Technology Laboratory

 

1:40

2:10

Aditya Nandy, University of Chicago

 

2:10

2:15

 

break

2:15

2:45

Taner Yildirim, NIST

 

 

 

 

 

 

 

 

Session 3: Industrial Perspective on the Structure of Porous Materials

2:45

3:15

Peter Ravikovitch, ExxonMobil Technology and Engineering Company

 

3:15

3:40

 

Coffee Break

3:40

4:10

Mustapha Soukri, RTI International

 

4:10

4:40

William Morris, Numat

 

4:40

4:55

Tomce Runcevski

Day 1 summary remarks

5:15

 

 

Hotel Shuttle Departs NCCoE for Sheraton Rockville

 

Day 2: November 1, 2023

Start Time 

End Time 

Speaker(s)  

Session Name/Information 

8:15 a.m.

 

 

Hotel Shuttle Departs Sheraton Rockville for NIST NCCoE

8:30

8:50

 

Arrival

8:50

9:00

Eric Cockayne, NIST

Announcements

 

 

 

Session 4: Combined Computational and Experimental Approaches

9:00

9:30

David Keen, STFC Rutherford Appleton Laboratory

 

9:30

10:00

Wei Zhou, NIST

 

10:00

10:30

 

Coffee break

10:30

11:00

Lan Li, Boise State University

 

 

 

 

Session 5: Future Directions and Priorities

11:00

11:30

Felipe Gandara Barragan, Materials Science Institute of Madrid- Spanish National Research Council

 

11:30

12:00 p.m.

Shengqian Ma, University of North Texas

 

12:00 p.m.

1:00

 

Lunch

1:00

1:30

Yu-Sheng Chen, University of Chicago

 

1:30

2:00

Anuroop Sriram, Meta Platforms

 

2:00

2:10

 

break

2:10

3:10

 

Discussion Session 1: Advancing Metrology of Carbon-Capture Materials

3:10

3:40

 

Coffee break

3:40

4:40

 

Discussion Session 2: Integrating Crystallographic and Computational Analysis of Carbon-Capture Materials

4:40

4:50

Eric Cockayne, NIST

Closing remarks

5:15

 

 

Hotel Shuttle Departs NCCoE for Sheraton Rockville

6:00

 

 

Banquet at Sheraton Rockville (Full registration required)

 

Sheraton Rockville 

Address: 920 King Farm Blvd, Rockville, MD 20850 

 

 

*Visitor Access Requirement:

For Non-US Citizens:  Please have your valid passport for photo identification.

For US Permanent Residents: Please have your green card for photo identification.

For US Citizens: Please have your state-issued driver's license. Regarding Real-ID requirements, all states are in compliance or have an extension through May 2025.

NIST also accepts other forms of federally issued identification in lieu of a state-issued driver's license, such as a valid passport, passport card, DOD's Common Access Card (CAC), Veterans ID, Federal Agency HSPD-12 IDs, and Military Dependents ID.

Created June 5, 2023, Updated November 3, 2023