2009 Research Project Descriptions

1. Advanced Energy Systems

Research Project 1a: Variable Valve Actuation to Enable Highly Efficient Engines

Research Team: Jim Szybist, Jim Parks, Charles Finney, Dean Edwards, and Ronald Graves

Division: Energy and Transportation Science Division

Project Description:  The goal of this project is to increase the real-world fuel economy gasoline engines by increasing the engine system thermal efficiency under part-load conditions.  This will be accomplished by using fully variable valve actuation (VVA) technology as an efficiency improving tool in two ways: 1) operate alternative engine cycles not readily achievable with cam-based valvetrains, and 2) tailor the enthalpy of the exhaust to maximize the efficiency of exhaust thermal energy recovery systems.  This project combines engine cycle and driving cycle simulations, as well as experimental efforts with a single cylinder research engine and an apparatus to measure the performance of thermal energy recovery systems.  The total effort will result in a validated simulation of potential fuel economy gains with these technologies.  While all applicants capable of contributing will be considered, we are most interested in applicants to assist with the thermal energy recovery systems portion of the project.

Qualifications and Skills Desired:  Thermal energy recovery systems, thermoelectrics, bottoming cycles, piezo energy harversters

Point of Contact:  Jim Szybist, szybistjp@ornl.gov

Research Project 1b.: High-Performance Proton-Conducting Fuel Cell Electrolytes Based on Task-Specific Protic Ionic Liquids

Research Team: Sheng Dai, Gary A. Baker, Huimin Luo, and Todd J. Toops

Project Description: The goal of this project is to explore alternative proton-conducting media based on task-specific ionic liquids (TSILs) possessing tunable physicochemical properties toward highly conductive and robust fuel cell proton electrolytes.  This proposal specifically addresses the research needs in the development of advanced hydrogen-based fuel-cell systems by employing novel ionic liquids (ILs). Highly conductive protic ionic liquids are proposed to replace current, conventional polymer electrolytes as advanced proton-conducting media, achieving superior and robust fuel-cell systems. The introduction of novel proton-conducting electrolytes lies at the forefront of fuel-cell technology development.  This research will build upon ORNL’s extensive and pioneering expertise in development of ionic liquids. LDRD funding will allow us to develop the next-generation of proton-conducting media that can eliminate the current problems associated with platinum loss induced by acid dissolution and more importantly can be interfaced with non-platinum-based electrocatalytic systems, which are incompatible to the current fuel cell systems based on highly acidic polyelectrolytes.

Qualifications and Skills Desired: Ionic liquids, organic synthesis, electrochemistry, or physical chemistry

Point of Contact: Sheng Dai, Email: dais@ornl.gov

2. National Security Science and Technology

Research 2a: Multi-Photon Entangled States for Quantum Information Science

Research Team: Warren P. Grice, Ryan S. Bennink, and Philip G. Evans, Computational Sciences and Engineering Division, ORNL Travis S. Humble, Computer Science and Mathematics Division, ORNL

Project Description: Quantum Information Science (QIS) is a new kind of information technology with the potential to improve communication security and perform complex calculations by exploiting heretofore experimentally inaccessible features of quantum systems. An important resource in QIS protocols is entanglement, whereby the properties of individual particles are intimately related, even when the particles are spatially separated. In optical approaches to QIS, information is encoded into photonic degrees of freedom and it is relatively straightforward to generate pairs of entangled photons. However, any QIS protocols of significance require entanglement on a larger scale, i.e., three or more photons. The handful of multi-photon (≥ 3) entangled state demonstrations have been hampered by low generation rates and poor entanglement fidelity and are generally considered impractical for real QIS systems. We propose to overcome this two- photon barrier with the generation of state-of-the-art multi-photon states with better entanglement fidelity and count rates that are higher by several orders of magnitude. Our approach will significantly improve upon previous works by optimizing photon sources not only in brightness, but also in the spatial and spectral properties of the emitted photons.

Qualifications and Skills Desired: Experience in experimental optics preferred.

Point of Contact: Warren Grice, gricew@ornl.gov

3. Neutron Sciences

Research Project 3a: Neutron Structural Virology

Research Team: Flora Meilleur1 , Lilin He2,3 , William Heller2,3 , Yiming Mo2,3 , Dean Myles1,2

1 Neutron Scattering Sciences Division, ORNL
2 Center for Structural Molecular Biology, ORNL
3 Chemical Sciences Division, ORNL

Project Description: Arthropod borne viruses (Arboviruses) are major sources of human disease.  Their natural vector is blood-sucking insects and they cause some of the most devastating infectious diseases known to human and veterinary medicine, including Yellow Fever, Dengue Fever and West Nile Fever. Arboviruses share certain properties of structure and function, suggesting that information gained about any one of these viral agents may be applicable to other members of this virus family that includes human and animal pathogens. Sindbis virus is prototypic. Our objective is to model and understand the structural changes that are associated with Sindbis virus assembly, attachment and infection at cell membranes using neutron solution scattering and reflectometry. A detailed understanding of the mechanism by which these structurally unique groups of infectious agents gain entry to cells is essential for the successful pursuit of pharmaceutical development of antiviral compounds. The research team brings together expertise in molecular and structural biochemistry and neutron scattering techniques.

Qualifications and Skills Desired: The position requires a Ph.D. in biochemistry, biophysics or similar discipline related to the project. Expertise in membrane protein isolation and characterization and/or biomembrane assembly and characterization techniques is desirable.

Point of Contact: Flora Meilleur, meilleurf@ornl.gov

Research Project 3b: Neutron Scattering Study of Magnetic and Spin Dynamic Behavior in Amine-Stabilized Transition Metal and Transition Metal Oxide Nanoparticles

Research Team: Andrew D. Christianson1 , Sheila Baker1 , Mark D. Lumsden1 , William T. Heller2 , Stephen Nagler1 , Brian Sales3 and Thomas Schulthess4 .

1 Neutron Scattering Sciences Division,
2 Chemical Sciences Division,
3 Materials Science and Technology Division
4 Computer Science and Mathematics Division

Project Description: The goal of this project is to study amine-stabilized transition metal based nanoparticles for novel, size-dependent magnetic effects and spin dynamics. Metallic nanoparticles are very active fields of research in the basic and applied sciences. These materials are being intensively studied for a wide variety of applications including catalysis and advanced functional materials. The physical constraints resulting from the size of such systems have produced new behaviors, some of which have the potential to be of industrial interest.  Recent advances in synthesis now produce highly uniform and stable nanoparticles enabling studies that aim to observe and to explain novel phenomena of interest to a variety of disciplines and technologies. The systems will be structurally characterized by a combined approach of electron microscopy, x-ray diffraction and fluorescence. The bulk susceptibility and magnetization properties of the nanoparticles will also be studied. Inelastic neutron scattering will then be employed to study the size-dependent magnetic properties and spin dynamic behavior of the systems.

Qualifications and Skills Desired: The position requires a Ph.D. in physics, chemistry or related discipline. Expertise in inelastic neutron scattering or nanoparticle synthesis and characterization is highly desirable.  A range of possible topics are available including participation in the synthesis or neutron scattering components seperateraly or some combination.

Point of Contact: Andrew D. Christianson, christiansad@ornl.gov

Research Project 3c: Dynamically Polarized Samples for Studying Biological and Soft Condensed Matters

Research Team:  J.K. Zhao1 , Leighton Coates1 , Stephen Nagler1 , Joshua Pierce1 , Christina Hoffmann1 ,Wai Tung Hal Lee2 , Joseph D. Ng3

1 Neutron Scattering Sciences Division
2 Neutron Facilities Development Division
3 The University of Alabama in Huntsville

Project Description: Participate in the "Polarized Neutron Protein Crystallography" effort. The project aims at achieving hydrogen polarization in protein crystals and conducting neutron diffraction studies using polarized neutrons. The project involves

  • Protein crystallization,
  • Introducing dynamic sample polarization agents into the crystals, including spin-labelling.
  • Optimizing the dynamic polarization process for protein crystals.
  • Investigating possible effects of polarization agents on protein crystals.
  • Conducting neutron diffraction studies on polarized protein crystals.

Qualifications and skills desired: One or more of the following:

  • Knowledge and experience in protein expression, purification, and crystallization;
  • Neutron Scattering techniques;
  • EPR and spin labeling;
  • Dynamic sample polarization.

Point of Contact: Dr. Jinkui Zhao, zhaoj@ornl.gov

4. Science for Extreme Environments

Research Project 4a: Understanding Interfacial Electrochemical Phenomena in Advanced Energy Storage Capacitors using Spectroscopy and Modeling

Research Team: Kevin L. Shuford (CSD), Gilbert M. Brown (CSD), Sheng Dai (CSD), and Robert W. Shaw (CSD)  

Project Description: Effective utilization of electricity generation from alternative energy sources is critically dependent on the development of cost effective and efficient electrical energy storage systems.  A thorough knowledge of electrode double layer charging effects and alteration of the oxidation state of molecules bound in surface pores will result in improvements in the energy storage capacity of electrochemical capacitors.  Currently the primary challenge to understanding electrochemical energy storage with supercapacitors resides in the mediating effects due to electrode pores and the transport of electrolyte ions into and out of these pores.  This proposed effort will generate a quantitative assessment of ion transport, ultimately leading to tailored electrode materials that will permit transitional improvements in energy storage.  We will investigate unique mesoporous carbon materials with highly controlled pore characteristics as the electrode material for advanced capacitors.  First, we will examine electrical double layer charging to make gains in carbon electrode capacitance.  Then, we will study an added pseudocapacitance effect for greater electrical energy storage.  Our effort will also include modeling and simulation of transport dynamics to determine how ions diffuse into and out of mesoporous carbon, as well as establish how the interfacial pore structure mediates charging events in electric double layers.  The studies we propose will be conducted under the realistic (extreme) conditions that exist in energy storage capacitors. Our results will ultimately lead to vastly improved materials and designs for electrical energy storage devices.

Qualifications and Skills Desired: The optical spectroscopy portion of this project requires a chemist or physicist who has experience in laser-excited spectroscopy using a fluorescence microscope platform.  Quantification skills for nanosecond emission lifetimes using single photon counting apparatus are necessary. Prior laser experience and training (including laser safety) would be a benefit. He/she should also be adept at sample preparation, including preparing ultra-dilute solutions of dyes without contamination and creation of sparse organic films on planar substrates.

Point of Contact: Kevin Shuford – shufordkl@ornl.gov

Research Project 4b: Synthesis, Assembly, and Nanoscale Characterization of Confined, Conjugated and Charged Polymers for Advanced Energy Systems

Research Team:  Jimmy W. Mays (PI, CSD/CNMS), Kunlun Hong (CSD/CNMS), P. F. Britt (CSD/CNMS), S. M. Kilbey II (Clemson University), J. F. Ankner (SNS)

Project Description: Conjugated polymers hold the key to many future fundamental advances in science and technology. Two major barriers that hinder the application of conjugated polymers for energy conversion technologies has been a lack of understanding how conjugation affects structure and properties, which springs directly from a lack of well-defined materials. The objectives of this project are to develop the chemistry necessary for creating tethered, interfacial layers of poly(phenylene) and their derivatives on solid substrates and to study how the self-organization, confinement, and subsequent derivatization of these polymers impact their nanoscale structure and properties. These surface-tethered layers, or “brushes” will be created by reaction of poly(cyclohexadiene) (PCHD) chains bearing functional end groups with complementary functionality on the substrate. After the PCHD brushes are created, they will be converted to poly(phenylene) brushes by aromatization. Doping of poly(phenylene) brushes will yield highly ordered arrays of conducting polymer chains. These materials will be the first well-defined conjugated polymer brushes, and the study of their structure and properties will provide unique insight into the impact of nanoscale confinement on properties of conjugated polymers. The proposed work will focus mainly on synthesis and derivatization of these novel materials, structural characterization via neutron reflectometry (to determine chain density, layer thickness, and chain conformation) and scanning probe microscopy (for morphological insight), and conductance measurements.  Efforts to study the electrochemical behavior of the systems will also be advanced; included in this plan will be an effort devoted to in-situ characterization of structural changes brought about electrochemically (doping/dedoping) using neutron reflectometry. This work will provide critical preliminary data on feasibility of concepts that will be used to leverage additional future funding from agencies including DOE, DOD, and Homeland Security.

Qualifications and Skills Desired: Formal training and experience in one or more of the following fields: chemistry, physics, chemical or materials engineering, polymer science

Point of Contact: Jimmy Mays, maysjw@ornl.gov

Research Project 4c: Supra-Macromolecular Assembly of Artificial Photoconversion Units

Hugh O’Neill

Research Team: Hugh O’Neill1,3 , Kunlun Hong2,3 , William Heller1,3 , and Bernard Kippelen4

1 Center for Structural Molecular Biology, ORNL
2 Center for Nanophase Materials Science, ORNL
3 Chemical Sciences Division, ORNL
4 School of Electrical and Computer Engineering, Georgia Institute of Technology

Project Description: The goal of this project is to gain a molecular level understanding of the design principles that promote the assembly of an artificial photosynthetic unit for the conversion of light energy into chemical or electrical energy. Block co-polymer systems can provide a biomimetic environment and self-assemble into nanostructures with tunable phase morphology. In addition, their functionality can be widely varied through choice of monomer and polymerization reactions. In our approach we will use naturally occurring photosynthetic proteins to guide the design of a synthetic system that can self-assemble into a biomimetic membrane and can incorporate functional catalytic units into its structure. This will lead to an in depth understanding of the weak intermolecular forces that gorvern self-assembly and result in a block co-polymer system that can perform in a manner analogous to the natural photosynthetic membrane. The research team brings together expertise in photosynthesis, polymer chemistry, neutron science and organic photovoltaics.

Qualifications and Skills Desired: The position requires a Ph.D. in biopolymers research, biophysics, chemistry or similar discipline related to the project. Expertise in biomembrane assembly and characterization is highly desirable.

Point of Contact: Hugh O'Neill, oneillhm@ornl.gov

5. Ultrascale Computing

Research Project 5a: MPI-3: Programming Model Support for Ultrascale Computer Systems

Research Team: Richard L. Graham1 , Edoardo Apra1 , Richard F. Barrett1

1 CSMD

Project Description: Upcoming generations of ultrascale computer systems promise an unprecedented level of computational capabilities, and hand-in-hand provide a challenge to use these systems effectively.  Hardware technology challenges are driving these systems to be many-core and multi-core systems with immense component counts, implying that the software stack running on these computers, simulation codes, middleware, and system-level software needs to be able to run in the face of errors.  We propose work with application developer aiming to run on these systems to develop scalable strategies for dealing with such failure at the application and middleware level.  We will investigate how to partition the solution between these two levels in the context of the ubiquitous communication standard, the Message Passing Interface (MPI) standard, and present proposed changes to this standard to the MPI Forum for inclusion in the MPI-3.0 standard.  We will look at solutions that aim to avoid failures and at scalable mechanisms to recover once such failures have occurred.

Qualifications and Skills Desired: Fault-Tolerance, Communications Libraries, MPI

Point of Contact: Richard L. Graham, rlgraham@ornl.gov

Research Project 5b: Overcoming the Barrier to Ultrascale Climate Simulation

Principal Investigator: James B. White III (Trey)

Project Description: Climate simulation will not grow to the ultrascale without new algorithms to overcome the scalability barriers blocking existing implementations. Until recently, climate simulations concentrated on the question of whether the climate is changing. The emphasis is now shifting to impact assessments, mitigation and adaptation strategies, and regional details. Such studies will require significant increases in spatial resolution and model complexity while maintaining adequate throughput. The barrier to progress is the resulting decrease in time step without increasing single-process performance. In an attempt to overcome this time barrier, we will implement and test fully implicit, parallel-in-time, and multi-resolution methods. We will use standard tests defined for numerical climate simulations and benchmark solutions to the shallow-water equations on a sphere. We will then be poised to incorporate the best algorithms in full climate models, thus lifting climate simulation to the ultrascale, and clearing the way for new predictive skill in climate simulation.

Qualifications and Skills Desired: Linear solvers, nonlinear solvers, preconditioners, multi-level methods, multi-resolution methods. Experience or interest in learning: Fortran, MPI, Mathematica.

Point of Contact: James White, trey@ornl.gov

6. Understanding Climate Change Impacts

Research Project 6a: Uncertainty assessment and reduction for climate extremes and climate change impacts

Research Team: Principal Investigator: Auroop R Ganguly, CSED; Co-PIs: Thomas Wilbanks, ESD; David Erickson, Marcia Branstetter, CSMD; Olufemi Omitaomu, Esther Parish, Raju Vatsavai, Alexander Sorokine, CSED

Project Description: The IPCC AR4 (IPCC, 2007) has resulted in a wider acceptance of climate change. However, climate modelers struggle to develop precise predictions of extreme events. In addition, the most significant knowledge gap relevant for policymakers and stakeholders remains the inability to produce credible estimates of local to regional scale climate extremes and change impacts. Uncertainties in process studies, climate models, and associated spatio-temporal downscaling strategies, may be quantified and reduced by statistical evaluations. A similar treatment for extreme events may require novel statistical approaches and improved downscaling. Climate change projections are based on future scenarios, for which quantitative assessments, let alone reduction, of uncertainties may be difficult. Regional impacts need to account for additional uncertainties in the estimates of anticipatory risks and damages, whether on the environment, infrastructures, economy or society. The cascading uncertainties from scenarios, to models, to downscaling, and finally to impacts, make costly decisions difficult to justify. This problem grows acute if credible attributions need to be made to causal drivers or policy impacts. This project proposes a comprehensive treatment for uncertainty in the context of climate change related extreme events and impacts at local to regional scales. New capabilities will be developed to assess and reduce uncertainties, which will not only improve climate process models, but also produce credible information for better decisions and integrated assessments.

Qualifications and Skills Desired: Motivation and fundamentals are more important than specific qualifications or skills. The following are examples of relevant disciplines and skill sets: Civil and Environmental Engineering; Climate Sciences; Hydrology and Water Resources; Statistics; GIS. In addition, mathematicians (e.g., computational statisticians), physicists (e.g., nonlinear dynamicians) and/or computer scientists (e.g., data miners) are strongly encouraged to consider joining the project team.

Point of Contact: Auroop R. Ganguly, gangulyar@ornl.gov

7. Systems Biology

None

8. Emerging Science and Technology for Sustainable Bioenergy

None