# Presentation: 519490

## DOE CSET WORKSHOPJuly 20-22, 1998THE SCIENTIFIC  SIMULATION  PLAN:BASIC  SCIENCE  COMPONENT

_**	**__**W.M. TANG (Princeton Univ. - PPPL)**_
**T. Dunning (PNL)**
**D. Leith (SLAC)**
**W. McCurdy (LBNL)**
**INPUT:  R. Mount (High Energy & Nuclear Physics) **
**	****   ****S. Eckstrand (Fusion Energy Sciences)**
**	****   ****W. Kirchhoff (Materials Sciences)**
**	****   ****J. Wooley (Structural Genomics)**
**	****   ****P. Davidson (Subsurface Transport)**

## Purpose of the Basic Science Component

**Goal of the SSP:**

**Accelerate progress toward scientific breakthroughs within **
**portfolio of research programs sponsored by Office of **
**Energy Research**

- •	**Purpose of the Basic Science Component:  **

**Bring the SSP to bear on the most strategic and important science in ER and to support the thrust areas and ASCI**

**•****	****Budget proposed at 20% of the total of the two principal thrust areas**

## Benefits from the Basic Science Component

**•****	**_**Maximizing return **_**on investments in existing experimental facilities**
** **
**•****	**_**Cost-effective design and construction **_**of new experimental devices**
**•****	**_**Gaining otherwise unattainable insights **_**into the functioning and the integration or coupling of physical, chemical, and biological systems**
**•****	**_**Reducing risk **_**by expanding the set of science areas mutually exploring **
**	****promising general computational modeling and simulation approaches**
**•****	**_**Cost-effective sharing **_**of hardware and data management resources**
**•****	**_**Providing “outreach” vehicle **_**for “cross-cutting” demonstrations of the **
**	****quality  and practical utility of the science programs in ER**

##   FUSION ENERGY SCIENCES

**accelerates progress in understanding turbulent transport**
**path to integrated simulations of fusion-power-relevant plasmas requiring 10-100 TF ASCI-like resources**
**new simulations cost-effectively  impacts key decisions in next 5 yrs. on design of major fusion experiments**
**enables U.S. intellectual leadership in international fusion program**
**enables cross-cutting alliances with key SSP areas of research**

**With**
**Flow**

**Without**
**Flow**

**3-D Simulations on new MPPs **
**showing turbulence reduction**
**via  sheared plasma flow**

**BENEFITS:**

** **

** ****Materials Simulation and Modeling Initiative**

**Goals:**
**Develop ****tools and models**** for **_**rational design**_** of materials for improved properties and predictive behavior**
**Develop underlying ****scientific understanding**** of **_**multi-scale modeling**_** over many orders of magnitude length and time scales necessary to model from atomistic to continuum processes**
**Demonstrate ****the use of these tools through application to practical materials problems for **_**increased energy efficiency**_
**Strategies:**
**Use Advanced MPP technology to simulate full range of material behavior**
**Full integration among DOE labs and universities**
**Partnership with US manufacturing/processing industries**
**Outcomes:**
**New scientific understanding and modeling/scaling tools**
**Improved transportation materials and materials for energy conversion**
**Improved efficiency, reduced emissions, **_**alternative production**_

## High Energy and Nuclear PhysicsAccelerators  +  Detectors and Data Analysis  +  Theory

**High Energy and Nuclear Physics**Accelerators  +  Detectors and Data Analysis  +  Theory

**Accelerators – a simulation challenge**
**Design, ‘build’ and ‘test’ before construction.  **
**Better, more cost-effective accelerators for HENP, Medicine...**
**Detectors and Data Analysis – the challenge of Petabytes*******
**	****Before SSP:**
**HENP was a leader in Terabyte********** data management and analysis.**
**HENP and Computing Science was developing Petabyte analysis systems.**
**	****As part of SSP:**
**HENP/Computing Science development program for Petabyte data management and analysis systems is an ideal start point for this key SSP challenge.**
**Theory – a computational challenge**
**Validate or revise our theory of the strong nuclear force (quantitative calculations need the SSP computational power).**

- *	One Petabyte	= One million Gigabytes
- **	One Terabyte	= One thousand Gigabytes

** **

**DNA Sequence**
**Provides**
**Protein Sequence**

**Basis for 21st Century Medicine, Sustainable Development: Enhanced U.S. Competitiveness,**
**Environmental Quality**

**Environmental Remediation **
**Biofuels, Biocatalyst**
**Improved Agriculture**

**Accelerated Drug Development Individualized Medicine Productive, Healthy Citizens**

**DOE Synchrotron**
**Facilities Provide**
**3-D Protein Structure**

**DNA *****Sequence***** Implies *****Structure***** Implies *****Function***

**Experiments and Simulation for Structural Genomics**

**Advances in Computational Biotechnology are Required to Extract Implicit Genome Information**

** ****Scientific Simulation Plan in SUBSURFACE TRANSPORT:****FLUID and CONTAMINANT TRANSPORT IN TERRESTRIAL SYSTEMS**

**Critical Need: **Reliable predictions based on the most comprehensive knowledge of the transport and disposition of contaminants are critical for every DOE-waste disposal option
**Computational approaches are essential: **The few  natural examples of an integrated record of contaminant transport processes constitute experiments that **can not** serve as an alternative to simulation
**Proposed new computational capabilities will enable progress **in understanding transport processes in the Earth’s crust-- inherently anisotropic, heterogeneous and non-equilibrium in space and time.
**Scientific Challenges for Simulation:**
**Fluid Transport / Hydrodynamics of Geologic Fluids**
**Chemically Reactive Species**
**Complex Interactions among Mineral and Fluid Phases****	****	**
**Interactions of Biologic and Geologic Processes**
**Geophysical Imaging and Visualization**
**Wide impact:**
**	****DOE: OER, OEM, OFE, OEE, OCRWM**
**      ****US: DoD, EPA, NRC, NSF, USGS**

** **

## Conclusions

**•****	****Basic Science Simulation and Modeling Initiative to enable**_** all **_
_**	**__**key scientific areas of ER **_**to participate in exciting advances**
**	****in high-performance computing**
**•****	****Complementary to SSP Thrust Areas (Climate and Combustion)**
**	****and to ASCI**
**•****	****Synergistic coupling of applications scientists, computer**
**	****analysts, and applied mathematicians will enable **_**better**_
_**	**__**identification of hardware and software requirements for**_
_**	**__**solving future problems**_
**•****	****Links general capabilities of large scale computers to**
**	****specific capabilities of computational scientists to produce**_** new**_
_**	**__**generation of tools for scientific discovery**_