# Presentation: 475499

## 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

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

## CSED’s Focus isScientific 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**

## 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**

**Notes:**
	 Continuation of the generic introduction portion of the presentation.  I use this slide as a transition from generic descriptions of C&CS organizations to a specific summary of MSG’s scientific computing capabilities.  I basically skim through the information on this slide on my way to MSG-specific stuff.  Background information that might come in handy includes the following.
	(1) Mission/Focus of Applied Software Engineering Research Group: Now is the time. Primary contact for new business is XXX.
	(2) Mission/Focus of the Geographic Information Science & Technology Group : Now is the time. Primary contact for new business is XXX.
	(3) Mission/Focus of the Systems Engineering and Technology Group: Now is the time.  Primary contact for new business is XXX.
	(4) Mission/Focus of the Cyber Security & Information Infrastructure Research Group : Now is the time. Primary contact for new business is XXX.
	(5) Mission/Focus of the Information Operations Center: Now is the time. Primary contact for new business is XXX.
	(6) Mission/Focus of the Biomedical Engineering Center: Now is the time.  Primary contact for new business is XXX.

## MSG Core Expertise isComputational 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**

***Engineering-system simulations including industrial processes & facilities vulnerability studies***

***Analysis of complex systems such as human brain seizures, autonomous process control systems, system-of-systems***

***Physics-based modeling including CFD, biomedical, fracture mechanics, environmental***

**Notes:**
Problem solving applications within three broad categories
Physics-based, engineering systems, complex systems
Utilize broad range of mathematical & numerical tools
1st principles, PDE’s, event simulation, neural-nets/agents
In-house, public-domain, commercial software
Diverse set of scientific, technical, engineering applications 
Research reactors, global carbon sequestration, fusion energy, military technologies, pollutant fate & transport, biomedical simulation, autonomous control systems
ORNL, DOE/ORO, DoD, DARPA, NASA, EPA, DTRA

## Scientific Focus Area:Computational Fluid Dynamics

***MSG conducted 3D CFD analyses of SNS target to quantify mercury flows, temperatures, heat fluxes, pressures***

**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**

**Notes:**
This graphic shows an analysis supporting the design of the SNS experimental target. It used the commercial CFD code CFX5 to simulate the flow of liquid mercury.  The model used 11 million tetrahedral elements to represent the liquid mercury.  It was executed on an SP machine (two processors) and required 18 hours of CPU time to complete.

## 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 ***

## 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***

**Notes:**
The macroscopic goal is the have the ability to predict crack initiation and propagation as accurately as possible.  One of the current inaccuracies is data for the material’s fracture toughness.  Typically this is a few values defined experimentally under ideal conditions.  In actual practice, fracture toughness is a function of local stresses.  This coupled behavior cannot be completely captured using the experimental value.  The microscopic goal then was to define fracture toughness as a function of the local stress state.   The graphic illustrates the development of this capability.
The left-most rectangle represents the physical situation, a biaxial shallow flaw.  The accompanying rectangle is the mathematical representation (derived by CMS staff NOT SIMPLY TAKEN FROM THE LITERATURE) of that particular set of physics.  In this case, it is a WEIBULL stress model.  The stress model was programmed in-house and executed to determine the effect of biaxial loading on fracture toughness.  This result is shown in the center graphic.  The blue & red dots represent experimental data taken at an ideal set of conditions.  The blue line represents the calculated effects of biaxial loading on the experimental value. The calculated values for fracture toughness (i.e., the complete blue line) were then used as input to a finite-element analyses to characterize crack initiation and propagation in an RPV.  That result is shown in the right-most graphic.

## 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***

## 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***

## 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***

## Scientific Focus Area:Engineering Systems Simulation

**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**

## Analysis of Complex Systems:Medical Diagnosis & Event Forewarning

***Forewarning***

***Scalp EEG Data Describing Epileptic Seizure***

***Phase Space***

***PS Distribution Function***

***Epileptic seizure event***

***Normal***

***Preseizure***

***MSG classified pulmonary fibrosis using inspiratory crackles & higher order spectral analysis***

## 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**

## 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)**

## 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**

## SENSORNET

**IEEE**
**1451**

**IP**

**Open**
**GIS**
**Web**
**Feature**
**Service**

***Interoperability Standards***
***Net-Centric Data Services Architecture***

**Many Sensors**

**Many Applications**

**Radiological**

**Chemical**

**Meteorological**

**Biological**

**Total Situation Awareness**

**Performance Support**

**Analysis, Modeling, and Prediction**

- Plug
- and Play

- Ubiquitous,
- Securable,
- Scalable,
- and
- Reliable

- “Open and
- Extensible”

***Data Highway***

***SENSORNET***

## Applied Software Engineering ResearchGroup Has Long History ofDeveloping Agent-based Applications

- Collaborative Management Environment

- Manufacturing Emulation Agent System

- Supply Chain Management Agent System

- FIST
- DARPA
- US Pacific Command
- 6th Fleet
- Defense Logistic Agency
- Intelligence Community
- Lockheed Martin
- Battelle
- DOE

- Intelligence Analysis
- Cyber Security
- Geospatial Analysis
- Supply Chain Management
- Lean Manufacturing
- Scientific Data Management
- Data Fusion
- Semantic Web

- 1985

- 1990

- 1995

- 2000

**Scientific Data Management**

**VIPAR Knowledge Discovery**

**CIPHER Intrusion Detection**

## VIPAR - Intelligent Agent Approach to Information Retrieval & Interpretation

**Article **
**Retrieval**
**Agents**

**Organize and**
**summarize**
**Articles**
_**Dynamically!**_

- Inside China

- Russia Today

- Jakarta Post

**Automatically **_***Gather***_***,***** **
_***Dynamically Organizes***_***, ***
**& **_***Summarizes***_
**Thousands of Documents **

**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.”**

## 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

## 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**

## 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**

## Questions ?

## 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***

## Back Up Slides