Ames Laboratory Wins R&D 100 Award for 3D Virtual Simulation Software

The U.S. Department of Energy’s Ames Laboratory has won a 2010 R&D 100 Award. Ames Laboratory was recognized for osgBullet, a software package that creates 3-D, real-time computer simulations that can help engineers design complex systems ranging from next-generation power plants to highly efficient cars and tomorrow’s video games.

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Dr. Shankar Subramaniam

Ames Laboratory Associate and Associate Professor, Iowa State University
Address
2080 Black Engineering
Iowa State University
Ames, IA 50011
Phone 515-294-3698
Fax 515-294-3261
Email shankar@iastate.edu

Research Interests

Modeling and simulation of gas-solid and particle-laden flows, granular flows, colloids and nanoparticle aggregation, spray modeling, combustion, turbulent reactive flows, mixing, stochastic models, particle methods, computational fluid dynamics. Application areas include riverbank water filtration, fluidized bed processes including chemical looping combustion and CO2 capture using dry sorbents.


        Project Affiliations:

        Group Website:

(Chronologically most recent on top)Education

  • Ph.D., Aerospace Engineering, Cornell University, 1997
  • M.S., Aerospace Engineering, University of Notre Dame, 1990
  • B.Tech., Aeronautical Engineering, Indian Institute of Technology, 1988

(Chronologically most recent on top)Professional Appointments

  • Associate Professor, Mechanical Engineering, Iowa State University, 2008 - Present
  • Assistant Professor, Mechanical Engineering, Iowa State University, 2002 - 2008
  • Assistant Professor, Department of Mechanical and Aerospace Engineering, Rutgers, 1999 - 2002
  • Postdoctoral Research Associate, Fluid Dynamics Group, Los Alamos National Laboratory, 1997 - 1999
  • Research Intern, General Motors Research and Development, 1996

(Chronologically most recent on top)Honors & Awards

  • Best Paper Award at the International Conference on Multiphase Flow, 2010
  • Early Career Principal Investigator Award, Department of Energy, 2002
  • President's Silver Medal, Indian Institute of Techncology, Bombay, 1988

Dr. Rodney O. Fox

Ames Laboratory Associate and Distinguished Professor, Iowa State University
Address
3162 Sweeney Hall
Iowa State University
Ames, IA 50011
Phone 515-294-9104
Fax 515-294-2689
Email rofox@iastate.edu

Research Interests

  • Computational transport phenomena applied to chemical reaction engineering
  • Computational models for single and multiphase turbulent reacting flows
  • Computational fluid dynamics applied to the chemical process industry
  • Applied mathematics with emphasis on stochastic processes and population balances
  • Kinetic theory models for multiphase flows
  • High-performance computing applications in chemical engineering


        Project Affiliations:

(Chronologically most recent on top)Education

  • NATO Postdoctoral Fellow, 1987 - 1988
  • Ph.D., Chemical Engineering, Kansas State University, 1987
  • M.S., Chemical Engineering, Kansas State University, 1985
  • Fulbright Scholar, Chemical Engineering, ETH-Zurich, Switzerland, 1982 - 1983
  • B.S., Chemical Engineering, Kansas State University, 1982

(Chronologically most recent on top)Professional Appointments

  • Anson Marston Distinguished Professor of Engineering, Iowa State University, 2010 - Present
  • RBUCE-UP Marie Curie Senior Fellow, Ecole Centrale, Paris, France, 2012 - 2014
  • Adunct Professor, Ecole Centrale, 2009 - 2012
  • Professor, Chemical and Biological Engineering, Iowa State University, 2001 - 2010
  • Associate Scientist, Ames Laboratory, 2001 - Present
  • Invited Professor, Ecole Centrale, 2006 - 2009
  • Visiting Researcher, Center for Turbulence Research, Stanford, 1992, 2002, 2006, 2008, 2010, 2012
  • Invited Professor, Chemical Engineering, ETH, Zurich, 1994, 2003 - 2005
  • Director, Multiphase Systems Program, Ames Laboratory, 2003-2006
  • Invited Professor, Applied Mathematics, Lyon, France, 2003
  • Invited Professor, Chemical Engineering, Aalborg University, 2000
  • Associate Professor, Chemical Engineering, Iowa State University, 2000
  • Invited Professor, Ecole Nationale Superieure des Industries Chimiques, Nancy, France, 1997
  • Invited Professor, Chemical Engineering, Politecnico di Torino, Turin, Italy, 1997
  • Invited Professor, Laboratorie des Numeriques, University of Rouen, France, 1994, 1997
  • Associate Research Director, Centre National de la Recherche, Rouen, France, 1996
  • Invited Professor, Graduate School on Process Technology, The Netherlands, 1996 - 1997
  • Associate Professor, Chemical Engineering, Kansas State University, 1996 - 1999
  • Invited Professor, Chemical Engineering, Washington University, 1996
  • Founding Director, Program for Complex Fluid Flows, Kansas State University, 1995 - 1996
  • Associate Professor, Electrical and Computer Engineering, Kansas State University, 1995 - 1999
  • Assistant Professor, Electrical and Computer Engineering, Kansas State University, 1990 - 1995
  • Visiting Professor, Mathematics and Statistics, Kansas State University, 1989 - 1990
  • Graduate Teaching Assistant, Statistics, Kansas State University, 1988- 1989
  • Instructor, Ecole Nationale Superieure d'Electricite et de Mecanique, Nancy, France, 1987 - 1988

(Chronologically most recent on top)Publications with the Ames Laboratory

2010
Ge Y B; Gordon M S; Battaglia F; Fox R O . 2010. Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 3. Reaction Rate Constant Calculations. Journal of Physical Chemistry A. 114:2384-2392. abstract
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Dr. Mark S. Gordon

Ames Laboratory Associate and Distinguished Professor, Iowa State University
Address
201 Spedding Hall
The Ames Laboratory
Ames, IA 50011-3020
Phone 515-294-0452
Fax 515-294-5204
Email mark@si.fi.ameslab.gov

Research Interests

Developments and applications in ab initio electronic structure theory, and its interface with dynamics, materials and biochemistry; accurate elucidation of complex structures and mechanisms in organic, materials and organometallic chemistry, in the gas phase, in solution and on surfaces; new methods for treating the effects of solvation, for interfacing electronic structure calculations with dynamics, for obtaining accurate wave functions and properties for large molecules, and for treating surface chemistry and the liquid-surface interface; continuing development of the quantum chemistry code GAMESS.


        Project Affiliations:
        Chemical Physics

        Group Website:

(Chronologically most recent on top)Education

  • Ph.D., Chemistry, Carnegie-Mellon University, 1968
  • B.S., Chemistry, Rensselaer Polytechnic Institute, 1963

(Chronologically most recent on top)Professional Appointments

  • Senior Chemist and Distinguished Professor in Liberal Arts and Sciences, Iowa State University, 1998 - Present
  • Program Director, Applied Mathematics and Computational Sciences Program, Ames Laboratory, 1997 - Present
  • Senior Chemist and Professor, Iowa State University, 1992 - 1998 
  • Chair, Department of Chemistry, North Dakota State University, 1981 - 1989
  • Professor, North Dakota State University, 1977 - 1992
  • Associate Professor, North Dakota State University, 1973 - 1977
  • Assistant Professor, North Dakota State University, 1970 - 1973 

(Chronologically most recent on top)Honors & Awards

  • ACS Award for Computers in Chemical & Pharmaceutical Research, 2009
  • Named 1st Craig Chair in Chemistry, ISU, 2006
  • ISU Master Teacher Award, 2005
  • ISU Award for Research or Artistic Creativity, 2005
  • International Academy of Quantum Molecular Science, elected 2004
  • American Chemical Society Midwest Award, 2004
  • Fulbright Senior Scholar, 2003 - 2004
  • Fellow, American Physical Society, 2001
  • LAS College Award for Excellence in Research, ISU, 1997
  • NDSU Faculty Lecturer, 1988
  • Meritorious Faculty Member Award, NDSU Chemistry, 1979

(Chronologically most recent on top)Publications with the Ames Laboratory

2007
Bytautas L; Matsunaga N; Nagata T; Gordon M S; Ruedenberg K . 2007. Accurate ab initio potential energy curve of F-2. III. The vibration rotation spectrum. Journal of Chemical Physics. 127:204313. abstract
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Bytautas L; Matsunaga N; Nagata T; Gordon M S; Ruedenberg K . 2007. Accurate ab initio potential energy curve of F-2. II. Core-valence correlations, relativistic contributions, and long-range interactions. Journal of Chemical Physics. 127:204301. abstract
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Bentz J L; Olson R M; Gordon M S; Schmidt M W; Kendall R A . 2007. Coupled cluster algorithms for networks of shared memory parallel processors. Computer Physics Communications. 176:589-600. abstract
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Slipchenko L V; Gordon M S . 2007. Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer. Journal of Computational Chemistry. 28:276-291. abstract
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mduncalf@iastate.edu

Michelle Duncalf

Administrative Specialist II
Applied Mathematics and Computational Sciences
Address

231 Spedding Hall

The Ames Laboratory

Ames, IA  50011-3020

Phone
515-294-2327
Fax
515-294-5204
Email
mduncalf@iastate.edu

Dr. Theresa L. Windus

Ames Laboratory Associate and Professor, Iowa State University
Address
125 Spedding Hall
The Ames Laboratory
Ames, IA 50011-3020
1605 Gilman Hall
Iowa State University
Ames, IA 50011
Phone 515-294-6134
Email theresa@fi.ameslab.gov

Research Interests

Dr. Windus aims to develop new methods and algorithms for high performance computational chemistry as well as applying those techniques to both basic and applied research. In particular, she researchs reactions of heavy element systems (actinides), nucleation and growth of aerosol clusters, molecular scale investigations of cell signaling processes and the development of algorithms that run on thousands to ten thousands of processors.

 

Much of Dr. Windus' work in the field has concentrated on exploring reactions, theories, and methodologies that are complex in nature and require multiple approaches and large amounts of computer resources to solve. Her recent research into one of the steps in the molecular scale cell signaling process involved the use of molecular dynamics, quantum mechanics, and combined quantum and molecular theories on high performance computers to determine the preferred mechanisms for this reaction.

 

Modern theoretical and computational chemical science is a confluence of mathematics, physics, computer science, chemistry and sometimes biology. It is at the interface between these disciplines where many of the most exciting new developments in the field are being made. The scientific questions being asked demand much more from the theories, the computational algorithms and the scientist's chemical intuition than in previous years.


        Project Affiliations:

        Group Website:
        Windus Group

(Chronologically most recent on top)Education

  • Ph.D., Physical Chemistry, Iowa State University, 1993
  • B.A., Chemistry, Mathematics, and Computer Science, Minot State, 1988

(Chronologically most recent on top)Professional Appointments

  • Professor, Department of Chemistry, Iowa State University, 2006 - Present      
  • Associate, Ames Laboratory, 2006 - Present       
  • Technical group lead, Visualization and User Services Group, Pacific Northwest National Laboratory, 2004 - 2006          
  • Technical group lead, Molecular Sciences Software Group, Pacific Northwest National Laboratory, 2002 - 2006          
  • Chief Scientist, Pacific Northwest National Laboratory, 1999 - 2006          
  • Staff Scientist and Scientific Consultant, Pacific Northwest National Laboratory, 1998 - 1999     
  • Director of Computational Chemistry/Training at Ohio Supercomputer Center, 1996 - 1998         
  • Postdoctoral Fellow, Northwestern University, 1994 - 1996  

(Chronologically most recent on top)Publications with the Ames Laboratory

2011
Schoendorff G; de Jong W A; Van Stipdonk M J; Gibson J K; Rios D; Gordon M S; Windus T L . 2011. On the Formation of "Hypercoordinated" Uranyl Complexes. Inorganic Chemistry. 50:8490-8493. abstract
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2010
Schoendorff G; de Jong W A; Gordon M S; Windus T L . 2010. Gas Phase Computational Studies on the Competition between Nitrite and Water Ligands in Uranyl Complexes. Journal of Physical Chemistry A. 114:8902-8912. abstract
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Asadchev A; Allada V; Felder J; Bode B M; Gordon M S; Windus T L . 2010. Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units. Journal of Chemical Theory and Computation. 6:696-704. abstract
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2009
Schoendorff G; Windus T L; de Jong W A . 2009. Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives. Journal of Physical Chemistry A. 113:12525-12531. abstract
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Pawlikowski A V; Gray T S; Schoendorff G; Baird B; Ellern A; Windus T L; Sadow A D . 2009. Structure, bonding, and ligand-based reactions of zwitterionic boratoiridium(I) complexes with oxazolinyl scorpionate ligands. Inorganica Chimica Acta. 362:4517-4525. abstract
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Crosby L D; Kathmann S M; Windus T L . 2009. Implementation of Dynamical Nucleation Theory with Quantum Potentials. Journal of Computational Chemistry. 30:743-749. abstract
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Crosby L D; Windus T L . 2009. Temperature Scaling Method for Markov Chains. Journal of Physical Chemistry A. 113:607-616. abstract
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2008
Kenny J P; Janssen C L; Gordon M S; Sosonkina M; Windus T L . 2008. A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership. Scientific Programming. 16:287-296. abstract
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Dr. Masha Sosonkina

Scientist, Ames Laboratory and Adjunct Professor, Iowa State University
Address
336 Wilhelm Hall
The Ames Laboratory
Ames, IA 50011-3020
Phone 515-294-6751
Email mashas@iastate.edu

Research Interests

  • High-performance computing and applications
  • Data-intensive scientific computing
  • Very large-scale multicore architectures
  • Distributed and cloud computing
  • Applied software engineering
  • Adaptive algorithm infrastructure
  • Performance and scalability analysis
  • Parallel numerical algorithms

        Project Affiliations:

        Group Website:

(Chronologically most recent on top)Education

  • Ph.D., Computer Science and Applications, Virginia Tech, Blacksburg, VA, 1997
  • B.S., M.S., Programming Theory and Applied Mathematics Kiev State University, Ukraine, 1992

(Chronologically most recent on top)Professional Appointments

  • Adjunct Associate Professor, Electrical and Computer Engineering Department, Iowa State University, 2007 – Present
  •  Scientist, Scalable Computing Laboratory, Ames Laboratory USDOE, 2003 – Present
  • Adjunct Associate Professor, Computer Science Department, Iowa State University, 2003 – Present
  • Associate Professor, Department of Computer Science, University of Minnesota Duluth, 1997 – 2005
  • Research Associate, Ames Laboratory, 1999; 2001 – 2003
  • Research Associate, Department of Computer Science, Virginia Tech, 1999; 1997
  • Postdoctoral Research Associate, Department of Computer Science and Engineering and the Minnesota Supercomputing Institute, University of Minnesota, 1998

(Chronologically most recent on top)Publications with the Ames Laboratory

2009
He J; Watson L T; Sosonkina M . 2009. Algorithm 897: VTDIRECT95: Serial and Parallel Codes for the Global Optimization Algorithm DIRECT. Acm Transactions on Mathematical Software. 36:17. abstract
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Laghave N; Sosonkina M; Maris P; Vary J P . 2009. Benefits of Parallel I/O in Ab Initio Nuclear Physics Calculations. Computational Science - Iccs 2009, Part I. 5544:84-931030. abstract
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Seshagiri L; Sosonkina M; Zhang Z . 2009. Electronic Structure Calculations and Adaptation Scheme in Multi-core Computing Environments. Computational Science - Iccs 2009, Part I. 5544:3-121030. abstract
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2008
He J; Verstak A; Watson L T; Sosonkina M . 2008. Design and implementation of a massively parallel version of DIRECT. Computational Optimization and Applications. 40:217-245. abstract
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Kahou G A A; Grigori L; Sosonkina M . 2008. A partitioning algorithm for block-diagonal matrices with overlap. Parallel Computing. 34:332-344. abstract
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Sosonkina M; Liu F; Bramley R . 2008. Usability levels for sparse linear algebra components. Concurrency and Computation-Practice & Experience. 20:1439-1454. abstract
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Kenny J P; Janssen C L; Gordon M S; Sosonkina M; Windus T L . 2008. A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership. Scientific Programming. 16:287-296. abstract
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Sosonkina M; Sharda A; Negoita A; Vary J P; Bubak M; VanAlbada G D; Dongarra J; Sloot P M A . 2008. Integration of ab initio nuclear physics calculations with optimization techniques. Computational Science - Iccs 2008, Pt 1. 5101:833-842. abstract
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2007
Jones J; Sosonkina M; Saad Y . 2007. Component-based iterative methods for sparse linear systems. Concurrency and Computation-Practice & Experience. 19:625-635. abstract
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Middle School Coach Information

February 22, 2014

**Registration is closed - event is full **
                       (10/14/2013)

Team registration is available online only and opens October 1, 2013, 11:00 a.m. Central Time.

Photonic Systems

Solid-State NMR

Solid-State NMR

Our team is well-known for its work in the following areas:

• Using multi-dimensional solid-state NMR of quadrupolar nuclei to study spin-1/2 nuclei in mesoporous solids. 

• Developing and applying pioneering methods for the application of solid-state NMR to understand the nanoscale structure of materials, including fuel cell membranes, nanocomposites, and thermoelectrics.