2008 Research Project Descriptions
1. Advanced Energy Systems
Research Project 1a: High-Performance Proton-Conducting Fuel Cell Electrolytes Based on Task-Specific Protic Ionic Liquids
Research team: Sheng Dai1, Gary A. Baker1, Huimin Luo2, Todd J. Toops3, and Timothy R. Armstrong4
1Chemical Sciences Division
2Nuclear Science and Technology Division
3Engineering Science and Technology Division
4Hydrogen Program Office
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 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
Point of contact: Sheng Dai, dais@ornl.gov, (865) 576-7307
2. Advanced Materials
Research Project 2a: Supramolecular assembly of artificial photoconversion units
Research team: Hugh O’Neill1,3, Kunlun Hong2,3, William Heller1,3, and Bernard Kippelen4
1Center for Structural Molecular Biology
2Center for Nanophase Materials Science
3Chemical Sciences Division, Oak Ridge National Laboratory
4School 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 govern 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 biochemistry, biophysics or similar discipline related to the project. Expertise in biomembrane assembly and characterization techniques and/or membrane protein isolation and characterization is highly desirable.
Point of contact: Hugh O'Neill, oneillhm@ornl.gov
Research Project 2b: Neutron Scattering Study of Magnetic and Spin Dynamic Behavior in Amine-Stabilized Transition Metal and Transition Metal Oxide Nanoparticles
Research team:
Andrew D. Christianson1, Gary A. Baker2, Mark D. Lumsden1, William T. Heller2, Stephen Nagler1, Brian Sales3 and Thomas Schulthess4.
1Neutron Scattering Sciences Division,
2Chemical Sciences Division,
3Materials Science and Technology Division,
4Computer 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.
Point of contact: Andrew D. Christianson, christiansad@ornl.gov
Research Project 2c: Apertureless Near-Field Desorption/Ionization Mass Spectrometry for Nanoscale Chemical Imaging at Atmospheric Pressure
Research team: D.E. Goeringer, G.J. VanBerkel, V. Kertesz, W.B. Whitten, and R.W. Shaw, Chemical Sciences Division, ORNL
Project description: Further understanding and advancement in fields such as catalysis, chemistry, biology, energy conversion, and materials research would benefit greatly from the capability for nanoscale chemical imaging: the ability to obtain chemical and structural information at nanometer spatial resolution. Mass spectrometry (MS) has been enormously successful for chemical analysis and structural characterization of molecules. Furthermore, MS analysis via atmospheric pressure ionization of samples has recently become possible. However, the viability of MS for high-resolution chemical imaging has been hampered somewhat by the limited applicability and spatial resolution of available ionization techniques. The enhanced electric fields responsible for near-field optical spectroscopy can be used to effect near-field ionization, but their potential for MS is largely unexplored. Thus, the goals of this proposed effort are to demonstrate proof-of-principle for near-field enhanced desorption/ionization MS under atmospheric pressure conditions and to apply the process to nanoscale chemical imaging without elaborate sample preparation.
Qualifications and skills desired: This position requires a Ph.D. in Physical Chemistry, Physics, or related fields, and experience in (a) imaging at nanoscopic dimensions, (b) laser spectroscopy, (c) scanning probe tip microscopy, and (d) nanoparticle sample preparation.
Point of contact: Douglas Goeringer, goeringerde@ornl.gov
Research Project 2d: Nanostructured Thermoelectrics for Power Generation: Smaller is Cooler
Research team: R. Jin1, H. N. Lee1, S. Dai2, G. Eres1, B. C. Sales1
1Materials Sciences & Technology Division, ORNL
2Chemical Sciences Division, ORNL
Project description: This research project is designed to investigate thermoelectric properties of novel thermoelectric materials with nanostructures. The grand challenge is that the parameters that determine the efficiency of any thermoelectric material, electrical and thermal conductivities and thermopower, are interdependent, and thus extremely difficult to optimize. Recently, nanomaterials with two-dimensional (2D) structures have received increasing attention as they show promise in increasing thermoelectric performance. Theoretical calculations predict that one-dimensional (1D) conducting nanowires and two-dimensional (2D) quantum-well superlattice structures are superior candidates for thermoelectric applications. Our goal is to synthesize 2D and 1D nanostructures of novel thermoelectric materials such as cobalt oxides, and to develop state-of-the-art characterization techniques to effectively guide the discovery and optimization of high efficiency 2D and 1D thermoelectric materials by directly measuring their thermopower, thermal and electrical conductivities.
Qualifications and skills desired: This position requires abilities in (1) synthesizing nanostructured materials including 0D (nanoparticles), 1D (nanowires) and 2D (films), and (2) measuring electrical and thermal transport properties of nanostructured materials by employing state-of-the-art micro-fabrication techniques (e.g. e-beam and photo lithography).
Point of contact: Rongying Jin, jinr@ornl.gov
Research Project 2e: Inelastic Scattering from Magnetic Heterostructures
Research team: Randy Fishman (MSTD), Lee Robertson (NSD), Jian Shen (MSTD), and Mark Lumsden (NSD).
Project description: This project will combine the measurement of the inelastic neutron-scattering cross section of Dy/Y heterostructures with their theoretical interpretation. Previous work on magnetic heterostructures was confined to elastic measurements of the magnetic structure. We will develop the ability to probe the magnetic excitations of the Dy helical magnetic structure and to characterize the new magnetic excitations that arise at the Dy/Y interfaces.
Qualifications and skills desired: This position requires a Ph.D. in physics and some computational skills.
Point of contact: Randy Fishman, fishmanrs@ornl.gov
3. National Security
Research Project 3a: NanoePower - Nanoscatalytic Direct-fuel Thermoelectric Generator
Research team: Zhiyu Hu1, Thomas Thundat1, Frederick J. Walker2,3, Chaitanya K. Narula2
1 Biosciences Division
2 Materials Science and Technology Division
3 Yale University
Project description: The goal of this experiment is to develop a fully automatic, high specific power, long-operation-life, MEMS-based solid-state direct-fuel electric power generation system which is mechanically simple, man-portable and able to power electronics devices such as computers, sensors, and communication gear using fuels like methanol, ethanol or hydrogen. Fuels for man-portable variants can be carried in small containers, much as cigarette lighter fluid was in the days of Zippo lighters, and potentially sustain soldiers in the field for days. The proposed system is based on ORNL’s patent pending NanoePower – a nanocatalytic thermoelectric generator. NanoePower is a new class of solid-state power generation that operates at ambient temperature and pressure. During the reaction, the fuel’s chemical energy spontaneously releases to thermal energy at predefined localized nanocatalytic heating zones without conventional ignition or high temperature gas-phase burning/combustions while maintaining ambient bulk temperature. A nanocatalytic heating zone supported by a micro-machined structure creates a micro-scale ultra-high thermal gradient. This gradient is two to three orders of magnitude greater than what in macroscale and enables high-efficiency direct conversion of nanoburning heat to electricity through a nanostructured thermoelectric heterostructure without moving parts. As a direct beneficiary of the breakdown of scaling laws in the nanoscale, a preliminary experiment and computer modeling reveal that NanoePower could achieve a very high overall energy conversion efficiency (> 50%) of fuel to electricity. There is no apparent theoretical obstacle to making NanoePower a fully scalable distributed power system that could have specific power and energy 10-100 times better than existing batteries. The first goal of this proposal is to fabricate a postage-stamp-size DC power generator with output power from 1 W to 10 W and an operational life of 1000 hours.
Qualifications and skills desired: Strong physics background is desired. This position requires significant knowledge and experience in MEMS, nanoscale heat conduction, micro fluidics, semiconductors, thin films and instrumentation. Clean room experiences or final element modeling would be a plus.
Point of contact: Zhiyu (Jerry) Hu, huzn@ornl.gov, (865) 574-8461
Research Project3b: Wideband Antennas for Cognitive Radios Utilized in Transformational Logistics Applications
Research team: Paul Ewing1, Mark Buckner1, Michael Moore1, Nageswara Rao2, Lawrence MacIntyre3, Don Bouldin4, and Ethan Farquhar4
1 Engineering Science & Technology Division
2 Computer Science & Mathematics Division
3 Computational Sciences & Engineering Division
4 University of Tennessee-Knoxville
Project description: The goal of this project is to explore electrically-small wideband antennas for cognitive radios (CRs) being designed for transformational logistics applications. Our national transportation infrastructure, composed of complex, interdependent components, presents a particular challenge to national security because it is both a critical asset and a key vulnerability. To address this vulnerability, ORNL is developing cutting-edge information and communication technologies for CRs based on a synergy of standards-based communications waveforms, global positioning and other sensors, novel algorithms, low-power electronic circuits, and electrically-small wideband antennas. The promising premise behind CRs is that they can learn and dynamically adapt their communication parameters (e.g., modulation scheme, bandwidth, and occupied spectrum) based on interactions with their environment. For transportation security applications, CRs can provide the capabilities required of fourth-generation logistics tracking by adapting to nonexistent or rapidly changing infrastructures and facilitating connectivity over a variety of disparate communication links covering several frequency bands, including cell phones, satellite communications, and radio links.
Qualifications and skills desired: Wideband antenna design, applied electromagnetics, electrically-small phased array antennas, radiation pattern measurements, and radio frequency electronics
Point of contact: Paul D. Ewing, ewingpd@ornl.gov, (865) 576-5019
4. Neutron Sciences
Research Project 4a: Neutron Scattering Study of Magnetic and Spin Dynamic Behavior in Amine-Stabilized Transition Metal and Transition Metal Oxide Nanoparticles
Research team: Andrew D. Christianson1, Gary A. Baker2, 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.
Point of contact: Andrew D. Christianson, christiansad@ornl.gov
Research Project 4b: Inelastic Scattering from Magnetic Heterostructures
Research team: Randy Fishman (MSTD), Lee Robertson (NSD), Jian Shen (MSTD), and Mark Lumsden (NSD).
Project description: This project will combine the measurement of the inelastic neutron-scattering cross section of Dy/Y heterostructures with their theoretical interpretation. Previous work on magnetic heterostructures was confined to elastic measurements of the magnetic structure. We will develop the ability to probe the magnetic excitations of the Dy helical magnetic structure and to characterize the new magnetic excitations that arise at the Dy/Y interfaces.
Qualifications and skills desired: This position requires a Ph.D. in physics and some computational skills.
Point of contact: Randy Fishman, fishmanrs@ornl.gov
5. Systems Biology for Energy, Environment, and Health
Research Project 5a : Modeling Cellular Mechanisms for Efficient Bioethanol Production through Petascale Comparative Analysis of Biological Networks
Research team: Andrey Gorin, Nabeela Ahmad, Andrew Bordner, Robert Day, Jessie Gu, Guruprasad Kora, Chongle Pan, Byung-Hoon Park, Nagiza Samatova, Edward Uberbacher
Project description: Our project aims to characterize biochemical and regulatory machineries of ethanol-producing biological systems by scaling algorithms and advancing underlying theory in graph analysis area. Graph theory naturally forms the mathematical language to formulate and solve problems on biological networks (of genes, interacting proteins, co-expressed gene products). Biological networks tend to be extremely large (up to millions of nodes) and complex (connectivity is non-uniform). Our approach to the Library of Parallel Graph Algorithms is centered around very efficient and highly parallelizable implementations for a few core algorithms used as building blocks for more complex algorithms.
At the current stage of the project we plan (a) to analyze of graphs reflecting physical interactions in structures; (b) develop graph representations for real cellular subsystems.
Qualifications and skills desired: Deep understanding of parallel computing (MPI library, multi thread and multi core approaches), optimization algorithms, graph theory, great C++ and Perl programming skills, interest to cellular molecular biology, previous experience of work with biomolecular structures.
Point of contact: Andrey Gorin, CSMD, agor@ornl.gov
Research Project 5b: Scale-Dependent Metrics for Bioenergy: Land-Nutrient-Water Interactions under Future Energy Scenarios
Research team: Virginia Dale, Latha Baskaran, Budhendra Bhaduri, Robin Graham, Richard Middleton, Pat Mulholland, Alex Sorokine, Amy Wolfe
Project description: This project will develop both a set of scientifically rigorous, practically useful scale-dependent metrics and an approach that will help policy makers understand environmental and socioeconomic consequences of alternative bioenergy regimes and policies. We will use a specific policy goal to develop a spatially explicit conceptual model of the complex interactions that constitute the bioenergy system. Using a stepwise spatial optimization approach, sensitivity of the economic, social and environmental constraints in the model will be tested at the scale of both a small watershed in west Tennessee and a large watershed [e.g., the Tennessee Valley Authority (TVA) region]. This model, in turn, will provide a foundation for developing scale-dependent metrics to gauge environmental and socioeconomic effects of alternative methods for achieving specific bioenergy goals.
Qualifications and skills desired: We welcome applicants with expertise in one or more of the following: optimization theory, social aspects of land use, hydrology, statistics, computer sciences, data base management, ecological indicators, and geographic information systems.
Point of contact: Virginia Dale, dalevh@ornl.gov
6. Ultrascale Computing
Research Project 6a: Virtualized System Environments for Petascale Computing and Beyond
Research Team: Stephen L. Scott1, Hong Ong1, Christian Engelmann1, Geoffroy Vallee1, Ricky Kendall2
1Computer Science and Mathematics Division – Oak Ridge National Laboratory (ORNL)
2National Center for Computational Sciences (ORNL)
Project description: The U.S. Department of Energy (DOE) plans to deploy a 250 teraflop high-end computing (HEC) system by 2007 and a 1 petaflop system by 2008. A similar multi-phase system deployment effort is currently being planned by the National Science Foundation (NSF). In order for these systems to run “out-of-the-box,” several challenges in petascale system software and application runtime environments have to be addressed to assure day-one operation capability. Efficiently exploiting tens-to-hundreds of thousands of processor cores using tens-to-hundreds of thousands of interdependent computational tasks requires appropriate scalability, manageability, and ease-of-use at the system software and application runtime environment level. Furthermore, the expected system upgrade interval demands an incremental strategy for scientific application development and deployment that avoids excessive porting. This effort addresses these issues at the system software level through the development of a virtual system environment (VSE) for petascale computing. In addition to providing a scalable and reliable “sandbox” environment for scientific application development on desktops and clusters, the VSE will offer an identical production environment for scientific application deployment on terascale and petascale HEC systems. This VSE concept enables “plug-and-play” supercomputing through desktop-to-cluster-to-petaflop computer system-level virtualization based on recent advances in hypervisor virtualization technologies.
Qualifications and skills desired: An understanding of operating system theory and the Linux operating system (at the operating system level itself) is important. Because the emphasis of this project is system level virtualization, an understanding of the concepts associated with system virtualization is of significant importance.
Point of Contact: Stephen L. Scott, scottsl@ornl.gov.
Research Project 6b: Waveguide Entangled Photon Sources for Quantum Information
Research team: Warren Grice and Ryan Bennink
Project description: Photonic quantum computing is one of the leading proposals for quantum computing, drawing on decades of experimental techniques for encoding information in the properties of individual photons. Yet current sources for single and entangled photons are unwieldy and often ill-suited for quantum computing. We propose to address these shortcomings with the development of an entangled photon source integrated into an optical waveguide device. A quantum optical “chip” provides the ability to engineer a photon source with the requisite properties while providing the integrability and scalability necessary for a functional quantum computer. Characterization and performance testing will complement the design and, ultimately, the fabrication of the proposed device.
Qualifications and skillls desired: We welcome applicants with experience in the design and fabrication of optical waveguide devices and/or experimental quantum optics.
Point of contact: Warren Grice, gricew@ornl.gov
Research Project 6c: Modeling Cellular Mechanisms for Efficient Bioethanol Production through Petascale Comparative Analysis of Biological Networks
Research Team: Andrey Gorin, Nabeela Ahmad, Andrew Bordner, Robert Day, Jessie Gu, Guruprasad Kora, Chongle Pan, Byung-Hoon Park, Nagiza Samatova, Edward Uberbacher
Project description: Our project aims to characterize biochemical and regulatory machineries of ethanol-producing biological systems by scaling algorithms and advancing underlying theory in graph analysis area. Graph theory naturally forms the mathematical language to formulate and solve problems on biological networks (of genes, interacting proteins, co-expressed gene products). Biological networks tend to be extremely large (up to millions of nodes) and complex (connectivity is non-uniform). Our approach to the Library of Parallel Graph Algorithms is centered around very efficient and highly parallelizable implementations for a few core algorithms used as building blocks for more complex algorithms.
At the current stage of the project we plan (a) to analyze of graphs reflecting physical interactions in structures; (b) develop graph representations for real cellular subsystems.
Qualifications and skills desired: Deep understanding of parallel computing (MPI library, multi thread and multi core approaches), optimization algorithms, graph theory, great C++ and Perl programming skills, interest to cellular molecular biology, previous experience of work with biomolecular structures.
Point of contact: Andrey Gorin, CSMD, agor@ornl.gov