Scientific Computing Within the Computational Sciences & Engineering Division

1. Scientific Computing Within the Computational Sciences & Engineering Division Brian A. Worley, Director Computational Sciences & Engineering Division Computing & Computational Sciences Directorate Research Alliance in Math & Science Faculty - Mentor Workshop December 6-7, 2004

2. Resources: • 90 staff with expertise in: • Computer science • Physics and engineering • Systems engineering • Geographic science • Remote sensing • Information knowledge • Cognitive science CSED’s Focus isScientific Computing Applications • Conducts applied research in information technology, physics-based modeling, systems simulation • Numerical problem solving to gain physical insight • Extract knowledge from massive distributed data • Identify physical & human events through GIS & remote sensing • Strategic interests include • National security • National energy security

3. Modeling & Simulation D. M. Hetrick, Group Leader CSED Groups Focus on Scientific Computing Applications COMPUTATIONAL SCIENCES & ENGINEERING DIVISION Brian A. Worley, Director Applied Software Engineering Research T. E. Potok, Group Leader Geographic Information Science & Technology B. L. Bhaduri, Group Leader Systems Engineering & Technology R. W. Reid, Group Leader Cyber Security & Information Infrastructure Research J. P. Trien, Group Leader Information Operations Center S. A. Brown, Director Biomedical Engineering Center R. D. Komistek, Director

4. MSG Core Expertise isComputational Physics & Engineering • Numerical problem solving within three classes of problems • Physics-based, engineering systems, complex systems • Applications include research reactors, global carbon sequestration, fusion energy, advanced military technologies, pollutant fate & transport, biomedical simulation, manufacturing processes, autonomous process control systems Physics-based modeling including CFD, biomedical, fracture mechanics, environmental Analysis of complex systems such as human brain seizures, autonomous process control systems, system-of-systems Engineering-system simulations including industrial processes & facilities vulnerability studies

5. Scientific Focus Area:Computational Fluid Dynamics • Coupled thermal, chemical electromagnetic, structural, metallurgical problems • Compressible, incompressible, Newtonian, non-Newtonian, reactive fluids • Forced, buoyancy-driven, low-gravity, laminar, turbulent, steady, unsteady flows • Single & multi-phase, phase- change systems MSG conducted 3D CFD analyses of SNS target to quantify mercury flows, temperatures, heat fluxes, pressures

6. Scientific Focus Area:Numerical Heat Transfer • Coupled metallurgical, fluids, structural, thermodynamics, electromagnetic problems • Forward & inverse solutions • Temp, flux, convective BC’s including enclosure radiation • Geometries containing multiple materials with dissimilar length scales, properties, interface characteristics • Temperature-dependent & anisotropic properties MSG quantified3D heat conduction mechanisms as part of developing design for SNS target assembly

7. Scientific Focus Area:Computational Fracture Mechanics • Deterministic & probabilistic fracture mechanics • Thermo-elastic-plastic stress • Nonlinear finite-strain • Multi-axial stress states • Cleavage initiation w/ductile tearing MSG developed 2D WEIBULL stress model to predict biaxial loading & its impact on material fracture toughness

8. Scientific Focus Area:Computational Physics • Fusion plasma simulations & magnetic system design • Electromagnetic interactions with complex media • Neutron time of flight • Solid solution phase stability • Advanced computing architectures & environments • Code development & visualization software for distributed & MPI systems MSG fluids-based models of plasma turbulence were critical to understanding fusion process

9. Scientific Focus Area: Biomedical Simulation-Psychological • Modeling of human cognition & decision-making • Supervisory decision making for military operations • Cognitive engineering & engineering psychology • Eye gaze as input for computer control • Cognitive workload analysis for advanced reactor systems MSG simulated human-equipment interaction to understand trust-in-automation issues for US Army’s Future Combat System

10. Scientific Focus Area:Environmental Modeling • Pollutant entry into & dynamics within the environment • Intramedia: advection, diffusion, transformation • Intermedia: deposition, evaporation, adsorption • Air, water, sediment, soil, fractured media • Scales: building interiors, industrial sites, river systems, regional, global • Deterministic & probabilistic studies MSG models atmospheric & hydrological dispersion of chemical, biological, radiological releases

11. Facility vulnerability studies Accident consequences at nuclear, biological, chemical facilities Local & regional impacts Advanced military systems Functional evaluation of Future Combat System Engineering & operational influences on platform ultrareliability Scientific Focus Area:Engineering Systems Simulation

12. Inhalation Inspriatory Crackles Exhalation Analysis of Complex Systems:Medical Diagnosis & Event Forewarning Scalp EEG Data Describing Epileptic Seizure Normal Preseizure Phase Space PS Distribution Function Epileptic seizure event MSG classified pulmonary fibrosis using inspiratory crackles & higher order spectral analysis Forewarning

13. Systems Engineering Technology Group Develops Scientific Data Management Software • Distributed & federated databases • Pioneering work in XML, RDF, Semantic web • Collaborative Management Environment - Being deployed throughout DOE system • Mercury receives certificate of recognition in the advancement of the space & aeronautical activities of NASA • Intelligent software agents • Novel approaches to dynamic information retrieval & analysis • Two patents granted, one additional pending • Visualization • Leading efforts in resource aware & scientific visualization • Recently highlighted in a National Geographic special • Data Analysis • Original work in cluster analysis & feature extraction • Widely published

14. MERCURY: Manage, Store, Distribute, & Analyze Large-scale Distributed Data • Build upon our expertise & experience with existing scientific programs • Carbon Dioxide Information Analysis Center (CDIAC) • Distributed Active Archive Center (DAAC) • Current proposed national security projects that leverage underlying sciences • FBI Cultural Database • Law Enforcement Systems • Terrorist Information Processing Sciences (TIPS)

15. Real-Time Decision Analysis Systems • Current work • Chemical-Biological Mass Spectrometer (CBMS II) - Multi-divisional, U.S. Army sponsor, R&D 100 winner • Objective Supply Capability Adaptive Redesign (OSCAR) - National Guard Bureau sponsor • Spin offs • System engineering for follow-on chem-bio sensor systems • Real-time integration of quantitative CBMS with HPAC for situation awareness beyond the battlefield • OSCAR technology for Army/USMC

16. SENSORNET Many Applications Many Sensors Radiological Data Highway Total Situation Awareness Ubiquitous, Securable, Scalable, and Reliable “Open and Extensible” Plug and Play Chemical Performance Support Meteorological Open GIS Web Feature Service IEEE 1451 IP Analysis, Modeling, and Prediction Interoperability Standards Net-Centric Data Services Architecture Biological

17. Neural Nets for Recovery Boiler Control Neural Nets for Bankruptcy Prediction Neural Nets for Spring-back Prediction Collaborative Design System Neural Nets for Resistance. Spot Welding Neural Nets for Material Mix Optimization Genetic Algorithms for Chemical Synthesis Knowledge-based Systems - Manufacturing Advisors Knowledge-based Systems for Constructability Design and Analysis of Computer Experiments Knowledge-based Computer Systems Calibration Applied Software Engineering ResearchGroup Has Long History ofDeveloping Agent-based Applications CIPHER Intrusion Detection • Intelligence Analysis • Cyber Security • Geospatial Analysis • Supply Chain Management • Lean Manufacturing • Scientific Data Management • Data Fusion • Semantic Web Scientific Data Management VIPAR Knowledge Discovery Supply Chain Management Agent System Manufacturing Emulation Agent System Collaborative Management Environment • FIST • DARPA • US Pacific Command • 6th Fleet • Defense Logistic Agency • Intelligence Community • Lockheed Martin • Battelle • DOE 1985 1990 1995 2000

18. VIPAR - Intelligent Agent Approach to Information Retrieval & Interpretation • US Pacific Command’s CINC Admiral Blair • “A tremendously successful project” • “Software agents … lead to substantially improved analytical products.” • Science and Technology Advisor • “a grand slam home run!” • “first time we've seen information discovery and knowledge management software working at HQ USCINCPAC operationally.” Automatically Gather, Dynamically Organizes, & Summarizes Thousands of Documents Inside China Russia Today Jakarta Post Organize and summarize Articles Dynamically! Article Retrieval Agents

19. NULL Port NR Sites Anon FTP HPS Site Search Engine Fueleconomy.gov CSM General Scans SN Query Failed Mail CSEP Site Non-Port 80 PADS Agent-based Cyber-security Where is your system being hit? Who is hitting your system? Cluster analysis of 600 top hits to ORNL Slow Port scans from 8 universities

20. Agent-based Image to Intelligence Archive :I2IA • More satellite image data than ever • Fewer trained analysts • I2IA is being developed to identify “features” in satellite images & remote-sensing data • Agent technology • Geoconformace Technology • Image Analysis Technology

21. Student Preparation • We can offer projects with a broad range of technical rigor • Therefore - mentoring philosophy based on accommodating individual student skills • Accordingly - we place equal emphasis on technical background, intellectual flexibility, self-reliance, initiative • Minimum skill set includes • Two years scientific &/or computational course work • Physics, engineering, natural sciences • Currently focused on biomedical, systems analysis • Mathematics & numerical methods • Ideally through differential equations • High-level programming languages • FORTRAN, C, C++, JAVA, etc. • PC or UNIX computing environments

22. Questions ?

23. Contact Information • Primary CSED contact Brian A. Worley, Director Computational Sciences and Engineering Division Oak Ridge National Laboratory P.O. Box 2008, Oak Ridge, TN 37831-6082 Phone/FAX/Email: (865)574-6106/574-6275/worleyba@ornl.gov

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