CRF Staff

B C D N O S T

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Robert Barlow

Distinguished Member of Technical Staff

Combustion Research FacilityReacting Flow Research Department


Home Sandia National Laboratories, California P.O. Box 969 Livermore CA 94551-0969


Work Phone: (925) 294-2688

Short Bio

Robert Barlow joined the Combustion Research Facility in 1987 with a background in turbulent fluid mechanics and energy conversion systems.  He is the Principal Investigator in the Turbulent Combustion Laboratory, which is supported by the DOE Basic Energy Sciences Combustion Program.  Much of his experimental work is done in collaboration with visiting scientists and students from combustion research groups around the world, using burners designed in consultation with modelers to be test cases for model development and validation.  Rob is also a leading proponent of international collaboration in basic research on turbulent combustion and is the primary organizer (since 1996) of the International Workshop on Measurement and Computation of Turbulent Nonpremixed Flames (TNF).  He has authored/co-authored over 100 journal articles and book chapters on combustion, fluid mechanics, and thermal sciences.

Research Interests

Rob’s research involves simultaneous application of multiple laser diagnostic techniques to investigate fundamental issues of turbulence-chemistry interaction in flames, including turbulent flame structure, effects of finite rate chemistry, effects of differential molecular diffusion, flame stabilization, scalar dissipation, extinction and re-ignition, flame radiation, and pollutant formation.  A central theme throughout his research career has been to refine and extend Raman scattering techniques, in combination with Rayleigh scattering and laser-induced fluorescence, to obtain measurements of temperature and major species with high accuracy and high spatial resolution.

Education

Mechanical Engineering, Ph.D., Stanford University, 1985

Mechanical Engineering, M.S., Stanford University, 1980

Chemistry, B.A., Amherst College, 1977

Awards, Honors and Memberships

Program Co-Chair, 34th Combustion Symposium (2012)

Editorial Board member, Combustion Theory and Modelling (1996 – present)

Editor, Proceedings of the Combustion Institute (2003 – 2007)

Editorial Board Member, Progress in Energy and Combustion Science (2002 – 2004)

The Silver Medal of the Combustion Institute (2004)

W.O. Adams Award for Outstanding Achievement in Combustion Science (2000)

Member, Combustion Institute

Selected Publications

Sweeney, M.S.; Hochgreb, S.; Dunn, M.J.; Barlow, R.S., “Multiply conditioned analyses of stratification in highly swirling methane/air flames,” Combust. Flame 2013, 160, 322-334.

Dunn, M.J.; Barlow, R.S., “Effects of preferential transport and strain in bluff body stabilized lean and rich premixed CH4/air flames,” Proc. Combust. Inst. 2012, 34, 1411-1419.

Sweeney, M.S.; Hochgreb, S.; Dunn, M.J.; Barlow, R.S., “The structure of turbulent stratified and premixed methane/air flames I: Non-swirling flows,” Combust. Flame 2012, 159, 2896-2911.

Sweeney, M.S.; Hochgreb, S.; Dunn, M.J.; Barlow, R.S., “The structure of turbulent stratified and premixed methane/air flames II: Swirling flows,” Combust. Flame 2012, 159, 2912-2929.

Barlow, R.S.; Dunn, M.J.; Sweeney, M.S.; Hochgreb, S., “Effects of preferential transport in turbulent bluff-body-stabilized lean premixed CH4/air flames,” Combust. Flame 2012, 159, 2563-2575.

Fuest, F.; Barlow, R.S.; Geyer, D.; Seffrin, F.; Dreizler, A., “Raman/Rayleigh scattering and CO-LIF measurements in laminar and turbulent jet flames of dimethyl ether,” Combust. Flame 2012, 159, 2533-2562.

Sevault, A.; Dunn, M.J.; Barlow, R.S.; Ditaranto, M., “On the structure of the near field of oxy-fuel jet flames using Raman/Rayleigh laser diagnostics,” Combust. Flame 2012, 159, 3342-3352.

Fuest, F.; Barlow, R.S.; Chen, J.-Y.; Dreizler, A., “A hybrid method for evaluation of 1D Raman spectroscopy,” Proc. Combust. Inst. 2011, 33, 815-822.

Dunn, M.J.; Masri, A.R.; Bilger, R.W.; Barlow, R.S., “Finite rate chemistry effects in highly sheared turbulent premixed flames,” Flow. Turb. Combust. 2010, 85, 621-648.

Barlow, R.S.; Wang, G.H.; Anselmo-Filho, P.; Sweeney, M.S.; Hochgreb, S., “Application of Raman/Rayleigh/LIF diagnostics in turbulent stratified flames,” Proc. Combust. Inst. 2009, 32, 945-953.

Dunn, M.J.; Masri, A.R.; Bilger, R.W.; Barlow, R.S.; Wang, G.H., “The compositional structure of highly turbulent piloted premixed flames issuing into hot coflow,” Proc. Combust. Inst. 2009, 32, 1779-1786.

Barlow, R.S.; Ozarovsky, H.C.; Karpetis, A.N.; Lindstedt, R.P., “Piloted jet flames of CH4/H2/Air:  experiments on localized extinction in the near field at high Reynolds numbers,” Combust. Flame 2009, 156, 2117-2128.

Wang, G.H.; Barlow, R.S., “Spatial resolution effects on the measurement of scalar variance and scalar dissipation in turbulent nonpremixed jet flames,” Exp. Fluids 2008, 44, 633–645.

Wang, G.H.; Clemens, N.T.; Varghese, P.L.; Barlow, R.S., “Turbulent time scales in a nonpremixed turbulent jet flame by using high-repetition rate thermometry,” Combust, Flame 2008, 152, 317-335.

Wang, G.H.; Karpetis, A.N.; Barlow, R.S., “Dissipation length scales in turbulent nonpremixed jet flames,” Combust. Flame 2007, 148, 62-75.

Barlow, R.S., “Laser diagnostics and their interplay with computations to understand turbulent combustion,” (invited plenary paper) Proc. Combust. Inst. 2007, 31, 49-75.

Lindstedt, R.P.; Ozarovsky, H.C.; Barlow, R.S.; Karpetis, A.N., “Progression of localised extinction in high Reynolds turbulent jet flames,” Proc. Combust. Inst. 2007, 31, 1551-1558.

Masri, A.R.; Kalt, P.A.M.; Al-Abdeli, Y.M.; Barlow, R.S., “Turbulence-chemistry interactions in non-premixed swirling flames,” Combust. Theory Modelling 2007, 11, 653-673.

 


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David W. Chandler

Senior Scientist

Combustion Research FacilityTransportation Research Center


Work Sandia National Laboratories, California P.O. Box 969 Livermore CA 94551-0969 USA


Work Phone: 925-294-3132

Short Bio

Dave Chandler was born in Albuquerque New Mexico.  He received his BS degree in Chemistry from the University of New Mexico in 1975 and his PhD in Chemistry in 1979 from Indiana University where he worked under Dr. George Ewing studying vibrational energy transfer in cryogenic liquids.  Following graduate school he accepted a postdoctoral fellowship in the laboratory of Dr. Richard N. Zare at Stanford University where he studied unimolecular reactions after excitation of a high vibrational overtone transition.   He joined the Combustion Research Facility at Sandia National Laboratory in 1982 and was promoted to Senior Scientist in 2000.

Research Interests

Dr. Chandler’s research interest have centered around the utilization of multiplex detection techniques, like Ion Imaging, for the study of chemical dynamics both unimolecular photodissociation and bimolecular collision dynamics.  He has performed extensive measurements of differential cross sections, alignment and orientation of products of photodissociation products and inelastic collisions between molecules and atoms under single collision conditions. Most recently he has utilized crossed molecular beam scattering to cool molecules by collisions to temperatures in the milliKelvin range.  Other research interests include Cavity Ring-Down spectroscopy and the development of a new dual etalon cavity technique for high-resolution, high-sensitivity spectroscopy.  In collaboration with Dr. Kevin Strecker (Sandia) I  have developed and patented a new type of Fourier transform spectrometer that relies upon the interferogram generated by the output of two confocal etalons.  This new spectrometer will provide spectral resolution of tens of kilohertz from the infrared to the ultra violet.  Additionally, this spectrometer can perform time resolved spectra a thousand times faster than existing techniques.

Education

B.S. Chemistry University of New Mexico, 1975,

PhD In Physical Chemistry, Indiana University, 1980 with Prof. George Ewing.

Post Doctoral Fellow at Stanford University with Dr. Richard N. Zare 1980-1982.

Awards, Honors and Memberships

Dr. O. W. Adam’s Award for Outstanding Research in Basic Science from Sandia National Laboratories, 1993

Elected Fellow of American Physical Society, 1998

Herbert P. Broida Award from the American Physical Society, 2001.

Associate Editor of the Journal of Chemical Physics (2009-present)

Selected Publications & Patents

D. W. Chandler and P. L. Houston, “Two-Dimensional Imaging of State-Selected Photodissociation Products Detected by Multiphoton Ionization,” J. Chem. Phys. 87, 1445 (1987).

David P. Baldwin, Mark A. Buntine, and David W. Chandler, “Photodissociation of Acetylene: Determination of Dby photofragment imaging” J. Chem Phys. 93, 6578 (1990)

T. A. Kitsopoulos, D. P Baldwin, M. A. Buntine, R. N. Zare and D. W. Chandler, “Reaction Product Imaging: The H + D2 Reaction” Science, 5114,1605-10 (1993).

D. W. Neyer, A. J. R. Heck and D. W. Chandler, “Speed-Dependent Alignment and Angular Distributions of O(1D2) from the Ultraviolet Photodissociation of N2O,” J. Phys. Chem. A, 103, 10388 (1999).

K. T. Lorenz, D. W. Chandler, J. M., Barr, Chen W. W., Barnes G. L. and J. I. Cline Direct Measurement of the Preferred Sense of NO Rotation after Collision with Argon, Science 293 (5537), 2063 (2001).

M. S. Elioff, J. J. Valentini, D. W. Chandler, “Sub Kelvin Cooling of NO Molecules via Billiard Like Collisions with Argon” Science 302 (5652), 1940-1943 (2003)

E. A. Wade K. T. Lorenz, D. W. Chandler, J. W., Barr, G. L. Barnes and J. I. Cline, “ Ion Imaging Studies of Product rotational alignment in collisions of NO (X-2P(1/2) , j=0.5) with Ar” Chem. Phys. 301 (2-3), 261-272 (2004).

Kay JJ, Klos J, Alexander MH, et al., Cold atoms by kinematic cooling, Phys. Rev. A Vol: 82   Issue: 3 Article Number: 032709   (2010)

Chandler D. W. and Strecker K. E., Dual Etalon Frequency Comb Spectrometer; J. of Chem. Phys.  Vol 136 (15) article 154201 (2012).


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Rainer Dahms

Senior Member of Technical Staff

Combustion Research FacilityDepartment of Reacting Flow Research


Home Sandia National Laboratories, California P.O. Box 969 Livermore CA 94551-0969 USA


Work Phone: 925-294-6496

Research Interests

Research interests focus on the theory, analysis and understanding of complex reacting fluid flows which are dominated by multiphase phenomena, turbulence, and its multi-scale interactions with combustion at various relevant system pressures. Interests revolve around interdisciplinary techniques in science using advanced theory and modeling based on real-fluid multicomponent thermodynamics, transport, detailed chemical kinetics, high-fidelity simulations, and high-speed imaging.

Education & Appointments

2012 – Senior Member of Technical Staff, Combustion Research Facility

2010 – 2012  Post Doctoral Fellow, Sandia National Labs, with Dr. Joseph C. Oefelein

2005 – 2010  Ph.D. Mechanical Engineering, RWTH Aachen University, Germany, with Univ.-Prof. em. Dr.-Ing. Dr.-h. c. Dr.-Ing. E. h. Norbert Peters

1998 – 2004  M.S. Aerospace Engineering, RWTH Aachen University, Germany

Awards, Honors and Memberships

Early-Career Lab Directed R&D Award, Sandia National Laboratories, 2013

ILASS-Americas W.R. Marshall Award, Institute for Liquid Atomization & Spray Systems, 2012

Sandia Labs Accomplishments 2012, Engineering Sciences – Supercritical Fuel Injection, 2012

Borchers-Badge of Distinction, RWTH Aachen University, 2011

European Da Vinci Silver Medal on Flow, Turbulence and Combustion (ERCOFTAC), 2010

Research into stratified spark-ignition processes reviewed at Princeton-CEFRC Combustion Summer School, “Combustion Theory” by N. Peters, 2010

Distinguished Paper Award, 32nd International Symposium on Combustion, 2009

Selected Publications

R. N. Dahms, J. C. Oefelein, On the transition between two-phase and single-phase interface dynamics in multicomponent fluids at supercritical pressures, Phys. Fluids 25, 092103, 2013.

R. N. Dahms, J. C. Oefelein, Theory and analysis of liquid—oxygen-hydrogen interface dynamics in liquid rockets at supercritical pressures, 49th AIAA/ASME/SAE/ASEE Joint Propulsion Conference, San Jose, CA, 2013

R. N. Dahms, J. C. Oefelein, Transition between two-phase and single-phase interface dynamics in liquid injection processes at supercritical pressures, Air Force Research Laboratory, Edwards Air Force Base, East Kern, CA, 2013

R. N. Dahms, J. Manin, L. M. Pickett, and J. C. Oefelein. Understanding high-pressure gas-liquid interface phenomena in diesel engines. Proc. Combust. Inst., 34:1667–1675, 2013.

J. C. Oefelein, R. N. Dahms, G. Lacaze, J. L. Manin, and L. M. Pickett. Effects of pressure on the fundamental physics of fuel injection in Diesel engines. Proceedings of the 12th International Conference on Liquid Atomization and Spray Systems, ISBN 978-88-903712-1-9, 2012.

J. C. Oefelein, R. N. Dahms, and G. Lacaze. Detailed modeling and simulation of high-pressure fuel injection processes in Diesel engines. Int. J. Engines, 5(3):1410-1419, 2012.

R. N. Dahms, M. C. Drake, T. D. Fansler, R. O. Grover, A. S. Solomon, Detailed simulations of stratified ignition and combustion processes in a spray-guided gasoline engine using the SparkCIMM/G-equation modeling framework, Int. J. Engines 5 (2):141-161, 2012

R. N. Dahms, M. C. Drake, T.-W. Kuo, N. Peters, Understanding ignition processes in spray-guided gasoline engines using high-speed laser imaging techniques & the extended spark-ignition model SparkCIMM – Part A: Spark channel processes and the turbulent flame front propagation, Combust. Flame 158:2229-2244, 2011

R. N. Dahms, M. C. Drake, T. D. Fansler, T.-W. Kuo, N. Peters, Understanding ignition processes in spray-guided gasoline engines using high-speed imaging techniques & the extend spark-ignition model SparkCIMM – Part B: Importance of molecular fuel properties in early flame front propagation, Combust. Flame 158:2245-2260, 2011

R. N. Dahms, C. Felsch, O. Rohl, N. Peters, Detailed chemistry flamelet modeling of mixed-mode combustion in spark-assisted HCCI engines, Proc. Combust. Inst., 33:3023-3030, 2011

R. N. Dahms, M. C. Drake, T. D. Fansler, T.-W. Kuo, A. M. Lippert, N. Peters, Modeling ignition phenomena in spray-guided spark-ignited engines, Proc. Combust. Inst., 32:2743-2750, 2009

C. Felsch, R. N. Dahms, B. Glodde, S. Vogel, H. Barths, T. Sloane, N. Wermuth, A. M. Lippert, N. Peters, An interactively coupled CFD-multi-zone-approach to model HCCI combustion, Flow, Turb. & Combust., 82:621-641, 2009

R. N. Dahms, N. Peters, D. W. Stanton, Z. Tan, J. Ewald, Pollutant formation modeling in natural gas SI engines using a level set based flamelet model, Int. J. Engine Res., 9:1-14, 2008


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Habib N. Najm

Distinguished Member of the Technical Staff

Combustion Research FacilityReacting Flow Research


Home Sandia National Laboratories, California P.O. Box 969 Livermore CA 94551-0969 USA


Work Phone: (925) 294-2054

Short Bio

Habib Najm leads a research program in computational reacting flow and uncertainty quantification, funded by the US Department of Energy. His research has spanned development of numerical methods for reacting flow computations, computational studies of laminar flames with detailed chemical kinetics, development of uncertainty quantification methods and their application in reacting flow, analysis and reduction of multiscale chemical systems, modeling of electrochemical microfluid systems, statistical data analysis for biodetection, stochastic dynamical systems, and Bayesian inference methods for inverse problems. He is author/co-author of over eighty journal articles and eleven US patents.

Research Interests

Combustion. Computational studies of reacting flow with detailed chemical kinetics. Flame-flow interaction in laminar vortical flow. Predictive computations of physical systems. Computational modeling, analysis, and model reduction. Uncertainty quantification in computational models. Stochastic modeling. Data assimilation and inverse problems.

Education

BE, Mech. Engineering, American University of Beirut, Beirut, Lebanon, 1983.

SM, Mech. Engineering, Massachusetts Institute of Technology, Cambridge, MA, 1986.

PhD, Mech. Engineering, Massachusetts Institute of Technology, Cambridge, MA, 1989.

Awards, Honors and Memberships

Distinguished Alumnus Award, School of Engineering, American Univ. of Beirut, 2006

B. Gemayel Foundation scholarship, 1984-1989

Deutscher Akademischer Austausch Dienst scholarship, 1983

Editorial board, SIAM Computational Science and Engineering Book series, 2003 – 2008

Editorial board, Int. Journal for Uncertainty Quantification, Begell House Inc.,  2011 –

National Advisory Council, Statistical and Applied Mathematical Sciences Institute (SAMSI), Aug 2011 – Jun 2014

Department Advisory Board, Mechanical Engineering Department; American Univ. of Beirut (AUB), 2006 – 2012

Advisory Board, SRI-Center for Uncertainty Quantification in Computational Science & Engineering, King Abdullah Univ. of Science and Technology (KAUST), Nov 2012 –

Member, The Combustion Institute

Member, Society of Industrial and Applied Mathematics.

SELECTED PUBLICATIONS & PATENTS

Prager, J., Najm, H.N., Sargsyan, K., Safta, C., and Pitz, W.J., “Uncertainty Quantification of Reaction Mechanisms Accounting for Correlations Introduced by Rate Rules and Fitted Arrhenius Parameters”, Comb. & Flame, 160:1583-1593.

Prager, J., Najm, H., and Z´ador, J., “Uncertainty Quantification in the ab initio Rate-Coefficient Calculation for the CH3CH(OH)CH3+OH→CH3C∗(OH)CH3+H2O Reaction”, Proc. Comb. Inst., 34:583-590, 2013.

Berry, R.D., Najm, H.N., Debusschere, B.J., Adalsteinsson, H., and Marzouk, Y.M., “Data-free inference of the joint distribution of uncertain model parameters”, J. Comput. Phys., 231:2180-2198, 2012.

Sargsyan, K., Safta, C., Debusschere, B.J., and Najm, H.N., “Uncertainty Quantification given Discontinuous Model Response and a Limited Number of Model Runs”, Siam J. Sci. Comp., 34:B44-B64, 2012.

Debusschere, B.J., Marzouk, Y.M., Najm, H.N., Rhoads, B., Goussis, D.A., Valorani, M., “Computational Singular Perturbation with Non-Parametric Tabulation of Slow Manifolds for Time Integration of Stiff Chemical Kinetics”, Combustion Theory and Modelling, 16(1):173-198, 2012.

Prager, J., Najm, H.N., Valorani,M., and Goussis, D.A.,“Structure of n-Heptane/Air Triple Flames in Partially-Premixed Mixing Layers”, Combustion and Flame, 158:2128-2144, 2011.

Sonday, B.E., Berry, R.D., Najm, H.N., and Debusschere, B.J., “Eigenvalues of the Jacobian of a Galerkin-Projected Uncertain ODE System”, SIAM J. on Scientific Computing, 33, 1212-1233, 2011.

Safta, C., Ray, J., Najm, H.N., “A High-Order Low-Mach Number AMR Construction for Chemically Reacting Flows”, J. Comput. Phys., 229:9299-9322, 2010.

Najm, H.N., Valorani, M., Goussis, D.A., and Prager, J.,“Analysis of Methane-Air Edge Flame Structure”, Combustion Theory and Modelling, 14(2):257-294, 2010.

Najm, H.N., “Uncertainty Quantification and Polynomial Chaos Techniques in Computational Fluid Dynamics”, Annual Review of Fluid Mechanics, 41(1):35-52, 2009.

 


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David L Osborn

Distinguished Member of Technical Staff

Combustion Research FacilityCombustion Chemistry


Home Sandia National Laboratories, California P.O. Box 969 Livermore CA 94551-0969 USA


Work Phone: (925) 294-4622

Short Bio

My research focuses on understanding the mechanisms of unimolecular and bimolecular chemical reactions.  To obtain the greatest level of detail, we study these reactions in the gas phase using powerful tools such as time-resolved infrared spectroscopy (TR-FTIR) and multiplexed photoionization mass spectrometry (MPIMS).  Much of this work uses tunable vacuum ultraviolet radiation produced by synchrotron light sources.  These techniques probe a wide range of reactants, intermediates, and products simultaneously, providing a global view of a chemical reaction.

The rate coefficients and product branching ratios from kinetics work, or the quantum state product distributions from dynamics experiments, provide insight into the shape and energetics of the potential energy surface that ultimately controls a chemical reaction.  By defining and constraining the mechanisms of chemical reactions, we provide both specific reaction data for predictive chemical models, and general tests of theoretical approaches that can be applied to reactions where experiments are too difficult to perform.

Accurate, predictive models of combustion and atmospheric chemistry are critical to our national and international interests, impacting, for example, tools to lower pollutant emissions from automobiles and policies to promote a more sustainable environment.

Research Interests

Gas phase chemical dynamics and kinetics, photodissociation dynamics, time-resolved photoionization mass spectrometry, combustion chemistry, atmospheric chemistry, science education

Education & Appointments

2013 - Distinguished Member of Technical Staff, Combustion Research Facility

2004 – 2013 Principal Member of Technical Staff, Combustion Research Facility

1999 – 2004 Senior Member of Technical Staff, Combustion Research Facility

1997 – 1998 Post-doctoral research, JILA, University of Colorado, Boulder

Advisor:  Prof. Stephen R. Leone

1991 – 1996  Ph.D. Physical Chemistry, University of California, Berkeley

Supervisor:  Prof. Daniel M. Neumark

Thesis:  Photodissociation Dynamics and Spectroscopy of Free Radical Combustion Intermediates

1987 – 1991  S. B. Chemistry, University of Chicago

Advisor:  Prof. Donald H. Levy

Awards, Honors AND Memberships

David Shirley Award for Outstanding Science  at the ALS, 2012

JILA Visiting Fellowship, April – September, 2010.

O. W. Adams Award for Outstanding Achievement in Combustion Science, 2010.

National Research Council Postdoctoral Fellowship (NIST/JILA), 1997 – 1999.

National Defense Science and Engineering Graduate (NDSEG) Fellowship, 1991-1994.

Selected Publications & Patents

Direct measurements of conformer-dependent reactivity of the Criegee intermediate CH3CHOO
C. A. Taatjes, O. Welz, A. J. Eskola, J. D. Savee, A. M. Scheer, D. E. Shallcross, B. Rotavera, E. P. F. Lee, J. M. Dyke, D. K. W. Mol, D. L. Osborn, and C. J. Percival, Science 340, 177 (2013).

Phototautomerization of Acetaldehyde to Vinyl Alcohol:  A Primary Process in UV-Irradiated Acetaldehyde from 295 to 335 nm
A. E. Clubb, M. J. T. Jordan, S. H. Kable, and D. L. Osborn, Journal of Physical Chemistry Letters 3, 3522 (2012).

New mechanistic insights to the O(3P) + propene reaction from multiplexed photoionization mass spectrometry
J. D. Savee, O. Welz, C. A. Taatjes, and D. L. Osborn, Physical Chemistry Chemical Physics 14, 10410 (2012).

Direct kinetic measurements of the Criegee intermediate (CH2OO) formed by reaction of CH2I with O2
O. Welz, J. D. Savee, D. L. Osborn, S. S. Vasu, C. J. Percival, D. E. Shallcross, and C. A. Taatjes, Science 335, 204 (2012).

Near-threshold H/D exchange in CD3CHO photodissociation
B. R. Heazlewood, A. T. Maccarone, D. U. Andrews, D. L. Osborn, L. B. Harding, S. J. Klippenstein, M. J. T. Jordan, and S. H. Kable, Nature Chemistry 3, 443 (2011).

Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation
B.R. Heazlewood, M.J.T. Jordan, S.H. Kable, T.M. Selby, D.L. Osborn, B. C. Shepler, B.J. Braams, and J.M. Bowman, Proceedings of the National Academy of Sciences 105, 12719 (2008).

Imaging combustion chemistry via multiplexed synchrotron-photoionization mass spectrometry
C. A. Taatjes, N. Hansen, D. L. Osborn, K. Koehse-Hoinghaus, T. A. Cool, P. R. Westmoreland, Physical Chemistry Chemical Physics 10, 20 (2008).

The multiplexed chemical kinetic photoionization mass spectrometer:  a new approach to isomer-resolved chemical kinetics
D. L. Osborn, P. Zou, H. Johnsen, C. C. Hayden, C. A. Taatjes, V. D. Knyazev, S. W. North, D. S. Peterka, M. Ahmed, and S. R. Leone, Review of Scientific Instruments 79, 104103 (2008).

Measurement of the sixth overtone band of nitric oxide, and its dipole moment function, using cavity-enhanced frequency modulation spectroscopy
J. Bood, A. McIlroy, and D. L. Osborn, Journal of Chemical Physics 124, 084311 (2006).

On the mechanism of the HCCO + O2 reaction: Probing multiple pathways to a single product channel
P. Zou and D. L. Osborn, Physical Chemistry Chemical Physics 6, 1697 (2004).

Photodissociation spectroscopy and dynamics of CH3O and CD3O
D. L. Osborn, D. J. Leahy, and D. M. Neumark, Journal of Physical Chemistry A 101, 6583 (1997).

Photodissociation spectroscopy and dynamics of the HCCO free radical
D. L. Osborn, H. Choi, D. H. Mordaunt, R. T. Bise, D. M. Neumark, and C. M. Rohlfing, Journal of Chemical Physics 106, 10087 (1997).

Fast beam photodissociation spectroscopy and dynamics of the vinoxy radical
D. L. Osborn, H. Choi, D. H. Mordaunt, R. T. Bise, D. M. Neumark, and C. M. Rohlfing, Journal of Chemical Physics 106, 3049 (1997).

Vibrational predissociation and intramolecular vibrational relaxation in dimethyl-s-tetrazine–argon complexes
D. L. Osborn, J. C. Alfano, N. van Dantzig, and D. H. Levy, Journal of Chemical Physics 97, 2276 (1992).


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Christopher Shaddix

Manager

Combustion Research FacilityReacting Flows Department


Work Sandia National Laboratories, California P.O. Box 969 Livermore CA 94551-0969 USA


Work Phone: 925-294-3840

Short Bio

Dr. Shaddix completed his PhD in Mechanical and Aerospace Engineering from Princeton University in 1993. Then he served as a National Research Council postdoctoral fellow at the National Institute of Standards and Technology (NIST) in Gaithersburg, Maryland. Since 1995 he has been employed as a research scientist at the internationally acclaimed Combustion Research Facility of Sandia National Laboratories in Livermore, California. Dr. Shaddix has expertise in oxy-fuel combustion, the combustion and gasification of coal and biomass, the formation and oxidation of PAH and soot, and the application of laser diagnostics, and has collaborated extensively with university, industrial, and government research partners around the world. He is currently past-chair of the Executive Committee of the Western States Section of the Combustion Institute, chair of the local organizing committee for the 35th International Combustion Symposium, and has authored or co-authored several book chapters and over 50 publications in major, peer-reviewed scientific journals.

Research Interests

  • Laser diagnostics
  • Soot formation
  • Coal and biomass combustion and gasification
  • Oxy-fuel combustion
  • Laminar and turbulent flames
  • Energy systems analysis

Education

B.S. Mechanical Engineering, UC Davis, 1988

M.A. Mechanical and Aerospace Engineering, Princeton University, 1990

Ph.D. Mechanical and Aerospace Engineering, Princeton University, 1993

Awards, Honors AND Memberships

Bastress Award, Sandia’s Combustion Research Facility, 2012

Honorable Mention Technical Paper, 22nd Annual International Pittsburgh Coal Conference, 2005

Richard A. Glenn Award, ACS Div. Fuel Chemistry, Most Outstanding Paper 207th National Mtg, 1994

Luigi Crocco Award, for excellence in teaching, Princeton MAE Dept., 1990

Grumman Award, for excellence in academic performance, Princeton MAE Dept., 1989

University of California Regents Scholar, UC Davis, 1986

Most Outstanding Sophomore Award, Phi Kappa Phi, UC Davis, 1985

Member of The Combustion Institute, 1989–present

Member of Tau Beta Pi, engineering honor society, 1985–present

Member of the Executive Committee of the Western States Section of the Combustion Institute, 1997–present (Reprints Chair, Vice-Chair, Chair, and Past Chair)

Selected Publications & Patents

E.S. Hecht, C.R. Shaddix, M. Geier, A. Molina, B.S. Haynes, “Effect of CO2 and Steam Gasification Reactions on the Oxy-Combustion of Pulverized Coal Char,” Combustion and Flame 159: 3437-3447 (2012).

C.R. Shaddix, “Coal combustion, gasification, and beyond: Developing new technologies for a changing world,” Combustion and Flame 159 (2012) 3003-3006.

C.R. Shaddix, A. Molina, “Ignition, flame stability, and char combustion in oxy-fuel combustion,” in Oxy-fuel combustion for power generation and carbon dioxide (CO2) capture (L. Zheng, Ed.), Woodhead Publishing Ltd., Cambridge UK, 2011.

C.R. Shaddix, T.C. Williams, “Soot Structure and Dimensionless Extinction Coefficient in Diffusion Flames: Implications for Index of Refraction,” in Combustion-Generated Fine Carbonaceous Particles (H. Bockhorn, A. D’Anna, A.F. Sarofim, H. Wang, Eds.), Karlsruhe University Press, 2009.

C.R. Shaddix, A. Molina, “Particle Imaging of Ignition and Devolatilization of Pulverized Coal during Oxy-Fuel Combustion,” Proceedings of the Comb. Institute 32:2091-2098 (2009).

T.C. Williams, C.R. Shaddix, R.W. Schefer, “Effect of Syngas Composition and CO2-Diluted Oxygen on Performance of a Premixed Swirl-Stabilized Combustor,” Combustion Science and Technology 180:64-88 (2008).

A. Molina, C.R. Shaddix, “Ignition and Devolatilization of Pulverized Bituminous Coal Particles during Oxygen/Carbon Dioxide Coal Combustion,” Proceedings of the Comb. Institute 31:1905-1912 (2007).

J.J. Murphy, C.R. Shaddix, “Soot Property Measurements in a Two-Meter Diameter JP-8 Pool Fire,” Combustion Science and Technology 178:865-894 (2006).

J.J. Murphy, C.R. Shaddix, “The Combustion Kinetics of Coal Chars in Oxygen-Enriched Environments,” Combustion and Flame 144:710-729 (2006).

J.J. Murphy, C.R. Shaddix, “Influence of Scattering and Probe Volume Heterogeneity on Soot Measurements using Optical Pyrometry,” Combustion and Flame 143:1–10 (2005).

C.R. Shaddix, T.C. Williams, L.G. Blevins, R.W. Schefer, “Flame Structure of Steady and Pulsed Sooting Inverse Jet Diffusion Flames,” Proceedings of the Comb. Institute 30:1501–1508 (2005).

R.J. Santoro, C.R. Shaddix, “Laser-Induced Incandescence,” pp. 252-286, in Applied Combustion Diagnostics, (K. Kohse-Höinghaus and J.B. Jeffries, Eds.), Taylor and Francis, New York, 2002.

C.R. Shaddix, “Correcting Thermocouple Measurements for Radiation Loss:  A Critical Review,” HTD99-282, Proc. of 33rd National Heat Transfer Conference, ASME, New York, 1999.

C.R. Shaddix and P.J. Tennison, “Effects of Char Content and Simple Additives on Biomass Pyrolysis Oil Droplet Combustion,” Proceedings of the Comb. Institute 27:1907–1914 (1998).

C.R. Shaddix and K.C. Smyth, “Laser-Induced Incandescence Measurements of Soot Production in Steady and Flickering Methane, Propane, and Ethylene Diffusion Flames,” Combustion and Flame 107: 418–452 (1996).

C.R. Shaddix, K. Brezinsky, and I. Glassman, “Oxidation of 1-Methylnaphthalene,” Proceedings of the Comb. Institute 24:683–690 (1992).


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Photo of  Vitalie  Stavila


Vitalie Stavila

Senior Member of Technical Staff

Combustion Research FacilityHydrogen and Combustion Technologies


Home Sandia National Laboratories, California P.O. Box 969 CA 94551-0969


Home Phone: (925) 294-3059

Short Bio

Vitalie Stavila received his PhD. in chemistry from Moldova State University (2002) working with Prof. A. Gulea in inorganic chemistry. He had postdoctoral stays at Ecole Normale Supérieure de Lyon, France, working with Prof. Jens Hasserodt on spin-active contrast agents for magnetic resonance imaging and at Rice University in Houston, TX working with Prof. Ken Whitmire to develop organometallic precursors for nanostructured metal oxides and chalcogenides. Dr. Stavila joined Sandia in 2008 to develop materials and nanostructures for energy harvesting and storage.  He served as a PI in the DOE Metal Hydride Center of Excellence developing reversible metal hydrides for hydrogen storage applications. He has also provided new insights into porous materials preparation and functionalization and their use as nanoscaffolds in catalysis and chemical sensing.  In his current research Dr. Stavila uses various X-ray scattering and diffraction techniques to solve fundamental and applied materials science problems related to bulk and nanostructured metal hydrides, oxides, chalcogenides, organometallic compounds, and metal-organic frameworks.  Dr. Stavila has published over 80 peer-reviewed research articles, 2 book chapters, and 7 patents.

Research Interests

Dr. Vitalie Stavila’s research is focused on addressing key materials science challenges related to energy generation and storage. His main research interests are in the area of functional materials (including metal hydrides, oxides, chalcogenides, organometallic compounds, metal-organic frameworks) where he uses a range of synthetic, spectroscopic, diffraction and knowledge mining techniques to probe the processing-structure-property relations in materials.  His current projects focus on the development of novel multifunctional materials and nanostructures for energy storage and nanoscale fabrication. He is also involved in the development of new organometallic compounds and metal-organic frameworks that can act as active materials in scintillators, sensors, photovoltaic devices and gas storage.  A central theme in Dr. Stavila’s research is the rational design of new materials by changing the chemical composition, the arrangement of the atoms or molecules in crystalline or amorphous configurations, and the size, shape, and orientation of nanoparticles, crystals or other nano- or macroscopic units. In his work Dr. Stavila employs a variety of X-ray diffraction and scattering techniques, including powder X-ray diffraction and microdiffraction, Rietveld refinement and single-crystal X-ray crystallography.

Education

Ph.D. Chemistry, State University of Moldova, Chisinau, Moldova, 2002 [Thesis title: “Synthesis of bismuth-transition metal heterobimetallic complexes as molecular precursors for mixed oxide systems”]

Awards, Honors & Memberships

U.S. Department of Energy Hydrogen Program “Special Recognition Award” for the achievements of the Metal Hydride Center of Excellence team, 2010

Welch Fellowship, Department of Chemistry, Rice University, 2007

Civilian Research and Development Foundation Research Award, 2006

NSF-NATO Postdoctoral Fellowship Award, 2005

National Award for Young Scientists in the field of Science and Technology, Moldova, 2004

Young Scientist of the Year Research Award, Moldova, 2003

European Rare Earth and Actinide Society Award, Geneva, Switzerland, 2003

Curriculum Vitae

Selected Publications

Journal articles

A.A. Talin, A. Centrone, A.C. Ford, M.E. Foster, V. Stavila, P. Haney, R.A. Kinney, V. Szalai, F. El Gabaly, H.P. Yoon, F. Leonard, M.D. Allendorf, Science, 2014, 343, 66-69. “Tunable Electrical Conductivity in Metal-Organic Framework Thin-Film Devices”

N. Verdal, J.-H. Her, V. Stavila, A.V. Soloninin, O.A. Babanova, A.V. Skripov, T.J. Udovic, J.J. Rush, Journal of Solid State Chemistry, 2014, 212, 81-91. “Complex high-temperature phase transitions in Li2B12H12 and Na2B12H12

T.J. Udovic, M. Matsuo, A. Unemoto, N. Verdal, V. Stavila, A.V. Skripov, J.J. Rush, H. Takamure, S. Orimo, Chemical Communications, 2014, DOI:10.1039/C3CC49805K.“Sodium superionic conduction in Na2B12H12

V. Stavila, D.B. Robinson, Hekmaty M.A, R. Nishimoto, D.L. Medlin, S. Zhu, T.M. Tritt, P.A. Sharma, ACS Applied Materials & Interfaces, 2013, 5, 6678–6686. “Wet-chemical synthesis and consolidation of stoichiometric bismuth telluride nanoparticles for improving the thermoelectric figure-of-merit”

V. Stavila, R.K. Bhakta, T.M. Alam, E.H. Majzoub, M.D. Allendorf, ACS Nano, 2012, 6, 9807-9817. “Reversible Hydrogen Storage by NaAlH4 Confined within a Titanium-Functionalized MOF-74(Mg) Nanoreactor”

G. Cheng, P. Varanasi, R. Arora, C. Scullin, V. Stavila, B.A. Simmons, S. Singh, J. Phys. Chem. B, 2012, 116, 10049-10054. “Impact of ionic liquid pretreatment conditions on cellulose crystalline structure using 1-ethyl-3-methylimidazolium acetate”

V. Stavila, J. Volponi, A.M. Katzenmeyer, M.C. Dixon, M.D. Allendorf, Chemical Science, 2012, 3, 1531–1540. “Kinetics and Mechanism of Metal-Organic Thin Film Growth: Systematic Investigation of HKUST-1 Deposition on QCM Electrodes”

A.L. Robinson, V. Stavila, T.R. Zeitler, M.I. White, S.M. Thornberg, J.A. Greathouse, M.D. Allendorf,  Analytical Chemistry, 2012, 84, 7043-7051. “Ultrasensitive Humidity Detection Using Metal-Organic Framework-Coated Microsensors”

M.D. Allendorf, A. Schwartzberg, V. Stavila, A.A. Talin,  Chemistry – A European Journal,  2011, 17, 11372–11288. “A Roadmap to Implementing Metal-Organic Frameworks in Electronic Devices: Challenges and Critical Directions”

M.P. Klein, B.W. Jacobs, M.D. Ong, S.J. Fares, D.B. Robinson, V. Stavila, G.J. Wagner, I. Arslan,  Journal of the American Chemical Society, 2011, 133, 9144–9147. “Three-Dimensional Pore Evolution of Nanoporous Metal Particles for Energy Storage”

V. Stavila, J.-H. Her, W. Zhou, S.-J. Hwang, Ch. Kim, L.-A. M. Ottley, T.J. Udovic,  Journal of Solid State Chemistry, 2010, 183, 1133–1140. “Calcium Dodecahydro-closo-dodecaborate: Synthesis, Structure and Relevance to Hydrogen Storage”

R. Newhouse, V. Stavila, S. Hwang, J. Zhang,  Journal of Physical Chemistry, C 2010, 114, 5224–5232. “Reversibility and Improved Hydrogen Release of Magnesium Borohydride”

K.C. Kim, M.D. Allendorf, V. Stavila, D.S. Sholl, Physical Chemistry Chemical Physics, 2010, 12, 9918–9926. “Predicting Impurity Gases and Phases during Hydrogen Evolution from Complex Metal Hydrides Using Free Energy Minimization Enabled by First-Principles Calculations”

R.L. Davidovich, V. Stavila, K.H. Whitmire,  Coordination Chemistry Reviews, 2010, 250, 2782–2810. “Stereochemistry of Lead(II) Complexes Containing Sulfur and Selenium Donor Atom Ligands”

V. Stavila, I. Rusakova, K.H. Whitmire, Chemistry of Materials, 2009, 21, 5456–5465. “Synthesis of Bi2S3 Nanostructures from Bismuth(III) Thiourea and Thiosemicarbazide Complexes”

R.L. Davidovich, V. Stavila, D.V. Marinin, E.I. Voit, K.H. Whitmire,  Coordination Chemistry Reviews, 2009, 253, 1316–1352. “Stereochemistry of Lead(II) Complexes with Oxygen Donor Ligands”

V. Stavila, E. Dikarev,  Journal of Organometallic Chemistry, 2009, 694, 2956–2964. “Phenyl Bismuth Beta-Diketonate Complexes: Synthesis and Structural Characterization”

V. Stavila, J.H. Thurston, K.H. Whitmire,  Inorganic Chemistry, 2009, 48, 6945–6951. “Selective Arylation Reactions of Bismuth-Transition Metal Salicylate Complexes”

V. Stavila, Y. Stortz, C. Franc, D. Pitrat, P. Maurin, J. Hasserodt,  European Journal of Inorganic Chemistry, 2008, 3943–3947. “Effective Repression of the Fragmentation of a Hexadentate Ligand Bearing an Auto-Immolable Pendant Arm by Iron Coordination”

V. Stavila, J.C. Fettinger, K.H. Whitmire,  Organometallics, 2007, 26, 3321–3328. “Synthesis and characterization of new phenylbis(salicylato)-bismuth(III) complexes

V. Stavila, R.L. Davidovich, A. Gulea, K.W. Whitmire, Coordination Chemistry Reviews, 2006, 250, 2782–2810. “Bismuth(III) complexes with aminopolycarboxylate and polyaminopolycarboxylate ligands: Chemistry and structure”

V. Stavila, A. Gulea, N. Popa, S. Shova, A. Merbach, Yu.A. Simonov, J. Lipkowski,  Inorganic Chemistry Communications, 2004, 7, 634–637. “A novel 3D Nd(III)-Bi(III) coordination polymer generated from the EDTA ligand”

Book Chapter

V. Stavila, L.E. Klebanoff, J.J. Vajo, P. Chen, “Development of On-Board Reversible Complex Metal Hydrides for Hydrogen Storage” in Hydrogen Storage Technology:  Materials and Applications, Ed. L.E. Klebanoff, Taylor and Francis, Boca Raton, 2012, pages 133-213.

Additional Publications

 


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Photo of  Jeremy A. Templeton


Jeremy A. Templeton

Principle Member of Technical Staff

Combusion Research FacilityThermal/Fluids Sciences and Engineering


Home Sandia National Laboratories, California P.O. Box 969 Livermore CA 94551-0969 USA


Work Phone: (925) 294-1429

Short Bio

Dr. Templeton is a computational scientist who develops and uses advanced numerical methods to solve scientifically and technologically interesting problems.  As the physical phenomena vary in scale from the motion of atoms to the performance of engineered systems, the tools of multiscale modeling and uncertainty quantification are critical to gaining new physical insights through simulations.  These techniques form the foundation of Dr. Templeton’s engineering and research projects that both push forward these fields and leverage the great contributions of colleagues at Sandia and academia to solve challenging national security problems.  He also is one of the principal authors of the Atomistic-to-Continuum (AtC) package in Sandia’s LAMMPS molecular dynamics open-source software package.  LAMMPS is can be downloaded at http://lammps.sandia.gov, and AtC documentation is also on-line at http://lammps.sandia.gov/doc/fix_atc.html.

 

Research Interests

Atomistic-to-Continuum and Multiscale Modeling

Computational Heat Transfer

Large-eddy Simulation of Reacting Flows

Meshfree methods for computational fluid dynamics

Uncertainty Quantification

Micro/Nanofluidics

Computational Materials Science

EDUCATION

PhD. in Mechanical Engineering, Stanford University, 2006

M.S. in Mechanical Engineering, Stanford University, 2001

B.S. in Mechanical Engineering & B.A. in Applied Mathematics, Rice University, 1999

Selected Publications & Patents

Model based design of a microfluidic mixer driven by induced charge electroosmosis
CK Harnett, J Templeton, KA Dunphy-Guzman, YM Senousy, MP Kanouff
Lab on a Chip 8 (4), 565-572, 2008

A material frame approach for evaluating continuum variables in atomistic simulations
JA Zimmerman, RE Jones, JA Templeton
Journal of Computational Physics 229 (6), 2364-2389, 2010

An atomistic-to-continuum coupling method for heat transfer in solids
GJ Wagner, RE Jones, JA Templeton, ML Parks
Computer Methods in Applied Mechanics and Engineering 197 (41), 3351-3365, 2008

Towards Wall-Normal Filtering for Large-Eddy Simulation
JA Templeton, M Shoeybi
Multiscale Modeling & Simulation 5 (2), 420-444, 2006

A predictive wall model for large-eddy simulation based on optimal control techniques
JA Templeton, M Wang, P Moin
Physics of Fluids 20, 065104, 2008

Polarization as a field variable from molecular dynamics simulations
KK Mandadapu, JA Templeton, JW Lee
The Journal of Chemical Physics 139, 054115, 2013

Comparison of Molecular and Primitive Solvent Models for Electrical Double Layers in Nanochannels
JW Lee, JA Templeton, KK Mandadapu, JA Zimmerman
Journal of Chemical Theory and Computation
(7), pp 3051–3061, 2013

A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling
JA Templeton, RE Jones, JW Lee, JA Zimmerman, BM Wong
Journal of Chemical Theory and Computation 7 (6), 1736-1749, 2011

Simulated Real-Time Detection of a Small Molecule on a Carbon Nanotube Cantilever
RE Jones, JA Templeton, TW Rebold
Journal of Computational and Theoretical Nanoscience 8 (8), 1364-1384, 2011

Electron transport enhanced molecular dynamics for metals and semi‐metals
RE Jones, JA Templeton, GJ Wagner, D Olmsted, NA Modine
International Journal for Numerical Methods in Engineering 83 (8‐9), 940-967, 2010

Method for computing turbulent flow using a near-wall eddy-viscosity formulation
G Kalitzin, G Medic, JA Templeton

US Patent 7,668,705, 2010


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