Chemical Engr Seminar

"Accelerating Development of Membranes Using Materials Modeling: Metal Alloys and Metal Organic Frameworks"

Professor David Sholl

School of Chemical and Biomolecular Engineering

Georgia Institute of Technology

Membranes have potential to play an important role in many energy-related chemical separations, but experimental development of new membrane materials is challenging and time-consuming. Materials modeling can play an important role in this area by screening potential membrane materials in advance of experimental studies. I will describe work in my group on several classes of materials following this theme, including metal organic frameworks as potential nanoporous membranes for light gas separations and metal alloys as dense films for hydrogen purification.

Michael E. Tennenbaum Family Chair and GRA Eminent Scholar in Energy Sustainability

School of Chemical and Biomolecular Engineering, Georgia Institute of Technology

Education and Training

Postdoctoral scholar, Dept. of Chemistry, Yale University, 1997

(Advisor: Prof. John Tully)

Postdoctoral scholar, Dept. of Chemical Engineering, The Pennsylvania State University, 1996

(Advisor: Prof. Kristen Fichthorn)

Ph.D., University of Colorado, Program in Applied Mathematics, Boulder, CO, 1995

(Advisor: Prof. Rex T. Skodje, Dept. of Chemistry)

M.Sc., University of Colorado, Program in Applied Mathematics, Boulder, CO, 1993

B.Sc. (with Honors and University Medal), Theoretical Physics,

The Australian National University, Canberra, ACT, Australia, 1992

Professional Experience

Michael E. Tennenbaum Family Chair and GRA Eminent Scholar in Energy Sustainability

School of Chemical and Biomolecular Engineering, Georgia Institute of Technology,

2008-present

Professor, Dept. of Chemical Engineering, Carnegie Mellon University, 2006-2007

Associate Professor, Dept. of Chemical Engineering, Carnegie Mellon University, 2002-2006

Assistant Professor, Dept. of Chemical Engineering, Carnegie Mellon University, 1998-2002

Awards and Distinctions

DOE Hydrogen Program R&D Award (2008); Camille Dreyfus Teacher-Scholar Award (2002); Alfred P. Sloan fellow (2001-2003); National Science Foundation CAREER Award (2000-2004); University Medal, Australian National University (1991)

Five Publications Most Closely Related To This Proposal (> 140 total, > 3,000 citations)

1. Assessment of a metal-organic framework membrane for gas separations using atomically detailed calculations: CO2, CH4, N2, H2 mixtures in MOF-5, Seda Keskin and David S. Sholl, Ind. Eng. Chem. Res., 48 (2009) 914-922.

2. Progress, opportunities, and challenges for applying atomically-detailed modeling to molecular adsorption and transport in metal-organic framework materials, Seda Keskin, Jinchen Liu, Rees B. Rankin, J. Karl Johnson, and David S. Sholl, Ind. Eng. Chem. Res., in press

3. Testing the accuracy of correlations for multi-component mass transport of adsorbed gases in metal organic frameworks: Diffusion of CH4/H2 mixtures in CuBTC, Seda Keskin, Jinchen Liu, J. Karl Johnson, and David S. Sholl, Langmuir, 24 (2008) 8254

4. Screening metal-organic framework materials for membrane-based methane/carbon dioxide separations, Seda Keskin and David S. Sholl, J. Phys. Chem. C, 111 (2007) 14055-14059

5. Scalable fabrication of carbon nanotube/polymer nanocomposite membranes for high flux gas transport, Sangil Kim, Joerg R. Jinschek, Haibin Chen, David S. Sholl, and Eva Marand, Nano Lett., 9 (2007) 2806-2811

Five Other Significant Publications

1. Density Functional Theory: A Practical Introduction, David S. Sholl and Janice Steckel, John Wiley & Sons, New York, 2009.

2. Using First-principles Calculations to Accelerate Materials Discovery for Hydrogen Purification Membranes by Modeling Amorphous Metals, Shiqiang Hao and David S. Sholl, Energy and Environmental Science, 1 (2008) 175-183

3. Using first principles calculations to identify new destabilized metal hydride reactions for reversible storage, Sudhakar V. Alapati, J. Karl Johnson, and David S. Sholl, Phys. Chem. Chem. Phys., 9 (2007) 1438-1452

4. Understanding Macroscopic Diffusion of Adsorbed Molecules in Crystalline Nanoporous Materials via Atomistic Simulations, David S. Sholl, Acc. Chem. Res., 39 (2006) 403-411

5. Prediction of hydrogen flux through sulfur tolerant binary alloy membranes, Preeti Kamakoti, Bryan D. Morreale, Michael V. Ciocco, Bret H. Howard, Richard P. Killmeyer, Anthony V. Cugini, and David S. Sholl, Science, 307 (2005) 569-573

Synergistic Activities

1. Member, Elsevier Corporate Engineering and Technology Advisory Board, 2008-

2. Member, Editorial Advisory Board, Langmuir, 2008-2010

3. Guest editor of Catalysis Today "Modeling of Catalysis", Vol. 105, Issue1, 2005

4. Area 1a Programming Committee Member, AIChE, 2001-2007

5. Invited speaker at Gordon Conferences on Hydrogen in Metals (2007), Membranes (2006), Physical Metallurgy (2006), and Chemistry at Interfaces (2006)

Collaborators and Coeditors in last 48 months

M. Allendorf (Sandia National Lab); O. Bakajin (LLNL); S. Bhatia (U. Queensland); R. Chance (Georgia Tech); K. Coulter (Southwest Research Institute); J. Falconer (U. Colorado); A. Gellman (Carnegie Mellon); D. D. Johnson (U. Illinois); J. K. Johnson (U. Pittsburgh); C. Jones (Georgia Tech); P. Kamakoti (ExxonMobil); D. Kohen (Carleton College); R. Krishna (U. Amsterdam); E. Marand (Virginia Tech); A. McGaughey (Carnegie Mellon); B. Morreale (NETL); S. Nair (Georgia Tech); R. Noble (U. Colorado); D. Ruthven (U. Maine); C. Sykes (Tufts); J. Steckel (NETL); W. T. Tysoe (U. Wisconsin Milwaukee); D. Way (Colorado School of Mines); F. Zaera (UC Riverside)

Graduate and Postdoctoral Advisors Prof. Rex Skodje, University of Colorado (doctoral advisor); Prof. Kristen Fichthorn, Pennsylvania State University (postdoctoral advisor); Prof. John Tully, Yale University (postdoctoral advisor)

Postdoctoral Advisees in last 5 years [present affiliation]

Dr. Thomas Manz (9/08-present); Dr. Taku Watanabe (6/08-present); Dr. Ji Wang (1/08-present); Dr. Shiqiang Hao (8/06-present); Dr. Abdulwahab Almusallam (10/02-6/05) [Kuwait University]; Dr. Vaishali Shah (3/01-3/03) [Pune University]

PhD Advisees in last 5 years (11 current, 12 former in all years)

Current students: Ravi Kishorgandi, Phani Kanth, Sung Gu Kang, Emmanuel Haldoupis, Mohamad Kassaee, Seda Keskin, Ki Chul Kim, Jeong Woo Han, Chen Ling, Sang Eun Jee, Lymarie Semidey-Flecha

Former students (graduation dates in parentheses) [present affiliation]: Joanna James (2008) [Air Products and Chemicals]; Sudhakar Alapati (2007) [Intel]; Haibin Chen (2007) [Carbozyme]; Xin Li (2007) [UC Berkeley]; Bhawna Bhatia (2006) [Intel]; David Newsome (2006) [TUDelft]; Rees Rankin (2006) [University of Pittsburgh]; Chong Shang-Shan (2005) [ASTAR, Singapore]; Preeti Kamakoti (2005) [ExxonMobil]