2007 Research Project Descriptions
Note: This list is for comparison only. Please see the 2008 Research Project Descriptions for the most current list of projects.
1. Advanced Energy Systems
Research Project 1a: Modeling of Ultra-Small-angle Scattering and Small-angle Neutron Scattering Data from Ferritic-Martensitic Stainless Steels
Research Team: G. Muralidharan, Weiju Ren, M. L. Santella, J. P. Shingledecker, R.L. Klueh, Metals and Ceramics Division, B. Radhakrishnan, G. B. Sarma, M. Shabrov, Computer Science and Mathematics Division, and M. Agamalian, Spallation Neutron Source.
Project Description: Ferritic/martensitic steels such as P22, P91, P92, and P122 are being considered for various applications in Gen IV reactor concepts and for Ultra Supercritical (USC) Boilers. Creep void formation and cracking occurs in these steels and in the fine-grained heat-affected zone of weldments (referred to as Type IV cracking), severely restricting the alloys’ maximum service temperatures in such applications. Small-angle neutron scattering (SANS) and ultra small-angle scattering (USANS) are powerful techniques particularly suitable for the study of the nucleation, growth, and to fit USANS/SANS data to various physical models and develop an understanding of the relationship evolution of nanoscale second phases (i.e. precipitates) and voids. The purpose of this project is between microstructure and USANS/SANS data.
Qualifications and Skills Desired of Applicants: The position requires a Ph.D. in physics or materials science with some understanding of x-ray or neutron scattering. Programming skills in FORTRAN or Matlab are required.
Point of Contact: G. Muralidharan, muralidhargn@ornl.gov
2. Advanced Materials
Research Project 2a: Nanostructured Thermoelectrics for Power Generation: Smaller is Cooler
Research Team: R. Jin1, H. N. Lee1, S. Dai2, Z. X. Zhou1, G. Eres1, B. C. Sales1
1 Materials Sciences & Technology Division, ORNL
2 Chemical 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 of Applicants: 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 and E-mail Address: Rongying Jin, jinr@ornl.gov
Research Project 2b: Synthesis and Neutron Scattering Characterization of Ordered Self-Assembled Polymer Nanostructures and Bio-membranes
Research Team: Volker S. Urban, Kunlun Hong, Phillip F. Britt and Jimmy W. Mays; Chemical Sciences Division; Alexander Boeker, University of Bayreuth, Germany
Project Description: This proposal will establish new capabilities at ORNL for synthesis and neutron scattering analysis of nanostructures with controlled orientation and long-range order over macroscopic mono-domains. Block copolymer nanophases in organic solutions will be aligned in electric fields and small angle neutron scattering (SANS) will discern structural details in these field-aligned systems. The technique will also be applied to lipid bilayer membranes, which emulate the native biological environment of intact, functional membrane protein complexes. The knowledge generated in this LDRD project will advance an understanding in nanoscale science, enhance the technological capabilities at the Center for Nanophase Materials Sciences (CNMS) and highlight novel applications of neutron scattering on field oriented systems with flag-ship experiments at the new ORNL SANS instruments. With alternating and crossed fields, 2- and 3-dimensional orientational order could be induced, enhancing the information from SANS in a similar way as single-crystal diffraction compares to powder diffraction.
Qualifications and Skills Desired of Applicants: The position requires a Ph.D. in physics, physical chemistry, biophysics or similar discipline related to the project. Familiarity with some aspect of block copolymer phase formation, membrane self-assembly, high electric fields, small angle scattering techniques, or software development for data reduction and analysis, especially using LabView software is desirable.
Point of contact and E-mail Address: Volker Urban, urbanvs@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 of Applicants: 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 and E-mail Address: Douglas Goeringer, goeringerde@ornl.gov
3. National Security
Research Project 3a: Advanced Computational Techniques for Electric Grid Stability
Research Team: Mallikarjun Shankar, Jim Nutaro, Teja Kuruganti, Alex Sorokine (Computational Sciences and Engineering Division); John Stovall (Engineering Sciences and Technology Division)
Project Description: We focus on novel computational approaches supported by ubiquitous sensor networks, real-time visualization, graph algorithms, and hybrid simulation to enable a more secure and reliable power grid. Growing restructuring and advanced technologies underlie the future of the electric grid. Enabling the information and control to interoperate and flow in real-time across ownership and system boundaries is a challenging problem but a pressing need as the power industry modernizes its infrastructure. Our algorithms respond to system contingencies (e.g., faults and overloads) in the electric grid, visualize the grid behavior for the benefit of reliability operators, and simulate in a hybrid setting integrated continuous (electrical) and discrete (control) system behaviors.
The project will require skilled researchers in one of the two following broad areas (1) visualization (user-interfaces, real-time large-scale display infrastructures) or (2) parallel and distributed computing and graph algorithms. Awareness of power systems and an electrical engineering background is a huge plus.
Qualifications and Skills Desired of Applicants: The position requires a Ph.D. in a discipline such as computer science or electrical engineering. Demonstrated programming expertise and research interests that would complement this project are essential.
Point of Contact and E-mail Address: Mallikarjun Shankar, shankarm@ornl.gov
Research Project 3b: NanoePower - Nanoscatalytic Direct-fuel Thermoelectric Generator
Research Team: Zhiyu Hu1, Thomas Thundat1, Rodney A. McKee2, Frederick J. Walker2, 3, Chaitanya K. Narula2
1 Life Sciences 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 of Applicants: 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 and E-mail Address: Zhiyu (Jerry) Hu (huzn@ornl.gov), (865) 574-8461
4. Neutron Sciences
Research Project 4a: Probing molecular interaction between microbial-cell protein and mineral surfaces with neutrons
Research Team: L Liang1, J Ankner2, B Gu1, T Magnuson3, D Myles4, W Wang1
1 Environmental Sciences Division
2 SNS Experimental Facilities Division
3 Montana State University
4 Chemical Sciences Division
Project Description: Microbes respond to and manipulate their environments by dissolving or precipitating minerals; thus biologically alter aqueous ionic species. Although information on genomes of organisms can facilitate understanding of genetic regulation of microbial responses to environmental toxins and associated enzyme production, at a more fundamental level, there is a critical need to understand the mechanisms whereby cell proteins interact with dissolved metal and minerals to facilitate electron transfer. For example G. sulfurreducens has been reported to transfer electrons to iron using a membrane-bound NADH dehydrogenase coupled to a c-type cytochrome. In Shewanella species, a series of electron carriers such as cytochromes and menaquinones are required to transport the electrons to surface iron down a long respiratory chain. Both in Geobacter and Shewanella species, these pathways assume direct contact between microbes and minerals. Thus, adsorption of cell protein on a mineral surface may be a key prerequisite for electron transfer.
This project aims to test the hypothesis that aqueous electron acceptor (Fe3+) and mineral surface charges have direct influence on cell-protein – mineral attachment. Experimentally we plan to extract c-type cytochromes from microbes and study their chemical affinity to ferric oxides. Chemically reduced proteins will be used to study the rates of electron transfer to aqueous and surface iron centers. The conformation of the proteins as influenced by mineral surface charge and potential will be measured with neutron reflectivity (NR). To enhance the neutron signal to detect the conformational changes of protein-mineral interaction with a lipid layer, isotopic labeling of the protein, solution, and lipids will be performed to enhance the contrast between the relevant biochemical species, the film substrate, and solution. We expect to obtain conformational changes of the protein and direct evidence (or lack of) of protein-surface contacts. This research is significant for the understanding of complex interactions of macromolecules with cell walls, and ultimately for understanding chemical transformations at the cell–mineral interface. If successful, this research will allow us to determine how proteins interact with mineral surfaces, and will lead to improved understanding of how microbes chemically interact with their environment.
Qualifications and Skills Desired of Applicants: This position requires significant knowledge in Environmental Chemistry, physical and surface chemistry, and biochemistry. A strong background in Physics and previous experience in either neutron or x-ray scattering will be advantageous.
Point of Contact and E-mail Address: Liyuan Liang, liangl@ornl.gov.
Research Project 4b: “Time-Resolved Analysis of Microstructure Evolution at Elevated Temperature under Magnetic Fields Using Neutrons”
Research Team: G. M. Ludtka1, F. R. Klose2, R. A. Kisner3, J. A. Fernandez-Baca1, G. Mackiewicz-Ludtka1,J. B. Wilgen3, R. A. Jaramillo1, L. J. Santodonato2, X. Wang2, T. R. Watkins1, C. R. Hubbard1
1 Materials Science & Technology Division
2 Spallation Neutron Source
3 Engineering Science & Technology Division
Project Description: Fundamental science breakthroughs are being facilitated by high magnetic field studies in a broad spectrum of research disciplines. Furthermore, processing of materials under high magnetic fields is a novel technique with very high science and technological potential. However, currently there does not exist the capability to do in-situ time-resolved neutron scattering at very high (>10 T) magnetic field strengths and elevated temperatures. To address this deficiency, we are establishing a high field magnet processing and analyses system at the HFIR and SNS which will link the analytical capabilities inherent in neutron science to the needs of magnetic processing research. Our goal is to be the first team to apply neutron scattering to explore time-resolved characterizations of magnetically driven alloy phase transformations and determination of ordering and magnetic moments in an alloy under transient conditions. Our first year progress includes several significant accomplishments. To date we have designed and constructed a sample environment system that will position the specimen within the magnet bore, heat the specimen to a nominal temperature of 1500K and provide a protective inert gas environment. This insert system includes a programmable feedback temperature control system and has been designed to meet the requirements for performing neutron scattering experiments within the HFIR 5 Tesla superconducting magnet. We have performed scoping neutron scattering experiments at HFIR using the WAND and NRSF2 instruments for the purpose of establishing analysis methodology. In addition, we have obtained and performed metallography of high purity Fe and Fe-C alloys. These materials will be used for experiments determining shifts in the phase diagram due to a 5 Tesla magnetic field.
The project will require a skilled researcher with experimental and/or modeling experience in one or more of the following broad areas (1) high resolution microstructural analyses and characterization, (2) neutron science, (3) magnetic properties of materials, and (4) magnetic field processing of materials.
Qualifications and Skills Desired of Applicants: The faculty position requires a Ph.D. in a materials science or condensed matter physics discipline and demonstrated research interests and active participation in magnetic field effects research on materials microstructural evolution. Demonstrated experience using advanced microstructural analyses or neutron science techniques for correlating microstructural features with material performance is a prerequisite for this position. Microstructure evolution simulation experience would be extremely beneficial in considering a candidate for this position.
Point of Contact and E-mail Address: Gerard M. Ludtka, ludtkagm1@ornl.gov.
5. Systems Biology for Energy, Environment, and Health
Research Project 5a: Disentangling Soil Respiration Using Genomic Techniques
Research Team: Aimee Classen, Christopher Schadt, Hector Castro, Richard Norby
Project description: We are interested in testing the prediction that information expressed at the genomic and metabolic levels for evolutionarily conserved and ubiquitous genes is sufficient for estimating the ecosystem function to which such genes are coupled. For example, separation of soil respiration into component fluxes is an important research priority, but no extant techniques can unambiguously separate plant from microbial respiration. In collaboration with Chris Schadt, Hector Castro, and Richard Norby we are using genetic techniques to try and separate plant and microbial soil respiration. We hypothesize that processes measured at the level of gene transcripts will be predictive of organismal respiration, which in turn can be used to estimate ecosystem-scale respiration.
Qualifications and Skills Desired of Applicants: Applicants should preferably have an educational background in the fields of microbial ecology/ diversity, systematic, biogeochemistry or related disciplines. Proficiency with molecular biological techniques is desired, including but not limited to DNA/RNA extraction from environmental samples, cloning library construction and screening, polymerase chain reaction (PCR) and real time PCR, DNA sequencing, and molecular data handling and analysis (e.g., sequence alignments and phylogenetic analysis). We encourage collaborations with students and have a number of graduate and undergraduate students working on projects in our lab groups.
Point of contact and E-mail Address: Aimee Classen, classenat@ornl.gov
Research Project 5b: Molecular Mechanisms of Genetic Susceptibility to Low Dose Radiation
Research Team: Brynn Voy, Elissa Chesler and Jim Bogard, Biosciences Division
Project Description: This project is focused on genetic susceptibility to low doses of ionizing radiation. Specifically, we are interested in impact on the spleen and immune function. Our goal is two-fold: 1.) identify the networks of genes that determine the immunological responses to low doses of ionizing radiation; and 2.) determine how genetic background impacts those networks and causes differential susceptibility to radiation’s effects on the body. We will do so using a systems genetics approach, which takes advantage of naturally occurring polymorphisms to identify networks of intercorrelated genes and phenotypic traits. This work exploits the availability of a genetic reference population of recombinant inbred mouse strains. Our long-term hypothesis is that some of the genetic factors that modify the radiation response also contribute to susceptibility to other conditions driven by oxidative stress and/or altered immune function (e.g., arthritis, cardiovascular disease). Use of a reference population will facilitate answering this question as data accumulate across time and space.
Expertise required: The project will require expertise in mouse genetics, computational biology and/or microarray gene expression analysis. Experience in multivariate statistics would be very beneficial.
Qualifications and Skills Desired of Applicants: The position requires a Ph.D. in a biological discipline and molecular biology experience. Alternatively, a highly qualified individual with a Ph.D. in computational biology or statistics, with some cross- training in biology, would be qualified. Demonstrated areas of research expertise that would complement this project include RNA isolation and gene expression analysis using QPCR or microarrays; mouse genetics; multivariate statistical modeling, graph algorithms.
Point of Contact and E-mail Address: Brynn Voy, voybh@ornl.gov
Research Project 5c: Modeling Cellular Mechanisms for Efficient Bioethanol Production
Research Team: Nagiza Samatova, Tatiana Karpinets, Chri Symons, Hoony Park
Project Description: The design of an efficient ethanol-producing microbial system will require an understanding of how its interacting biochemical pathways result in specific phenotypic traits (temperature resistance, high ethanol yield, specific sugar uptake). This problem cannot be solved by experiments alone. Comparative global analysis of pathways and networks both across genomes and across orthogonal "omics" information levels has a unique potential to direct bioengineers to the right solutions. The goal of the project is to characterize biochemical pathways and their regulation vital for an efficient ethanol-producing microbial system.
Towards this goal, the project will address important science questions; most are translated to problems on graphs. To answer them efficiently, scalability of parallel graph algorithms will be required. Thus, the project will offer opportunities in systems biology, graph algorithms, parallel high performance computing with application to bioethanol production.
Qualifications and Skills Desired of Applicants: One or more of the following: biology or microbiology, parallel computing, graph theory and algorithms, computer science, programming, databases.
Point of Contact and E-mail Address: Nagiza Samatova, samatovan@ornl.gov, 865-241-4351
6. Ultrascale Computing
Research Project 6a: Theoretical and Computational Methodologies and Tools for Second-Generation Integrated Fusion Simulation
Research Team: Raul Sanchez, Steven P. Hirshman, Fusion Energy Division, ORNL.
Project Description: The accurate numerical simulation of fusion experiments close to burning-plasma conditions is of prime importance in order to maximize the productivity of experimental facilities; to support the design decisions of next-step experiments; and to design optimized power-producing facilities. However, due to the wide range of temporal and spatial scales relevant for these computations, this goal is far beyond present-day and projected computing resources. Instead, work has been traditionally focused on specific problems in which the relevant physics can be restricted to a smaller range of scales that becomes amenable to numerical simulation by codes specifically developed for the task. With the continuous evolution of ever more powerful supercomputers, the time has come to attempt connecting all these “partial problems” to yield the first global simulations. The successful implementation of this program is still years away and first requires the completion of two efforts: (1) efficient codes that are able to cope with each “piece of the problem” and provide the information that is needed in the more general context of the global simulation must be made available and (2) efficient ways must be developed in which each of these codes may transfer the information that is relevant to any other code working on another piece of the physics.
Our project intends to contribute to this global simulation effort in several ways. One of them is by developing a new 3D magneto-hydrodynamic (MHD) equilibrium solver able to deal with complex topologies, which may include magnetic islands and stochastic regions in 3D geometry, much more rapidly and accurately than already existing codes. Such a tool would have an important impact in global tokamak simulations as well as in stellarator design. The task at hand presents important challenges in the fields of numerical algebra (including both iterative and multi-grid methods) and computational mathematics, parallel programming and visualization of 3D scalar and vector data.
Qualifications and Skills Desired of Applicants: This position requires strong skills in Fortran (F90) programming. Previous experience in multi-grid and iterative methods, visualization of 3D data or parallel & distributed computing will be advantageous.
Point of Contact and E-mail Address: Raul Sanchez, sanchezferlr@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 of Applicants: 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: Virtualized System Environments for Petascale Computing and Beyond
Research Team: Stephen L. Scott1, Hong Ong1, Christian Engelmann1, Geoffroy Vallee1, Ricky Kendall2
1 Computer Science and Mathematics Division – Oak Ridge National Laboratory (ORNL),
2 National 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 of Applicants: An understanding of operating system theory and the Linux operating system (at the operating system level itself) is important. An understanding of system virtualization (hypervisors) would be beneficial, however because recent work in this area is moving so quickly, a significant interest in this topic is sufficient.
Point of Contact: Stephen L. Scott, scottsl@ornl.gov