1. Engineering (Richard D. Braatz and Umberto Ravaioli)
Create algorithms, software, & analysis tools for multiscale simulation
#1 challenge in simulation-based engineering science (NSF Blue Ribbon Panel Report)
Need tools for coupling scales

2. Example: CO2 Sequestration (LANL, MMI)
Energy Engineering  policy decisions depend on accurate simulation of all of these time and length scales
Energy engineering  policy decisions depend on accurate simulation of all of these time and length scales
NCSA Strategic Planning Presentation (April 20,2010)

3. Example: Biological Membrane Simulation Needed for Biomedical Engineering Apps
Length scales range from ions to lipids to proteins and ion channels to membranes (to cells to tissues to organs)
Length scales range from ions to lipids to proteins and ion channels to membranes (to cells to tissues to organs)
figure courtesy of Dr. Mark Hill, Faculty of Medicine, University of New South Wales, Australia
NCSA Strategic Planning Presentation (April 20,2010)

4. Bottlenecks/Issues to Achieving Objectives
Need new numerical algorithms for the simulation of systems that span widely varying time and length scales
Need algorithms to analyze the effects of uncertainties in parameters and at interfaces between physical domains on simulation outputs
Need parallel/scalable multiscale simulation algorithms
Need algorithms for applying such models to perform engineering
Lack of long-term funding (e.g., training grants, centers) large enough to support a cohesive multiscale simulation effort across campus
Large multiscale simulation proposals to NSF handicapped by lack of faculty in multiscale mathematics and applied quantum chemistry
No courses in multiscale simulation on campus to train people
No books provide a balanced coverage of multiscale simulation
No educational materials on “best practices” tools for multiscale simulation for training people with varied disciplinary backgrounds
Need software that simplifies the implementation of the algorithms
NCSA Strategic Planning Presentation (April 20,2010)

5. Cyberinfrastructure Challenges in Reaching the Objectives
Lack of software that enables a non-expert in multiscale simulation to implement a numerically accurate multiscale simulation algorithm
Lack of software to facilitate the validation of such a simulation
Lack of scalable software to analyze the effects of uncertainties in parameters and at interfaces between physical domains on outputs computed from a multiscale simulation code
Lack of workflow tools to facilitate running multiscale simulations on computers with large numbers of processors
Lack of support staff with deep expertise in multiscale simulation
Lack of support staff with deep expertise in many key simulation methods, e.g., computational fluid dynamics, KMC simulation
These challenges addressable only by computational researchers from many science and engineering disciplines & new NCSA staff
NCSA Strategic Planning Presentation (April 20,2010)

6. Challenges, Barriers, and Opportunities in Engineering Science (NSF Blue Ribbon Panel)
The Tyranny of Scales: The Challenge of Multiscale Modeling and Simulation
Verification, Validation, and Uncertainty Quantification
Dynamic Simulation Systems, Sensors, Measurements, and Heterogeneous Simulations
New Vistas in Simulation Software
The Emergence of Big Data in Simulation and the Role of Visualization in SBES
Next-Generation Algorithms and Computational Performance
Need for carrying out engineering tasks
Need for computational efficiency
NCSA Strategic Planning Presentation (April 20,2010)

7. Multiscale Mathematics Needs (DOE MMI)
Multiresolution Methods
Hybrid Methods
Closure Methods
Adaptive Methods
Error Estimation Methods
Uncertainty Quantification Methods
Inverse and Optimization Methods
Dimensional Reduction Methods
Unifying Mathematical Framework  facilitate methods development
Mathematical Software  make available to engineers
Need for computational efficiency
Need for carrying out engineering tasks
NCSA Strategic Planning Presentation (April 20,2010)

8. Strategy: Multiscale Simulation Education
Create materials for training in multiscale simulation
Consider a similar approach for other education efforts
Summer School in Multiscale Simulation (2011)
Summer School in Multiscale Simulation (2012)
Virtual School of Computational
Science and Engineering
Lots of experience in textbook writing, Heath, Aluru, Braatz
University course delivered via access grid (2012)
Textbook
Heath, Aluru, Braatz, …
NCSA Strategic Planning Presentation (April 20,2010)

9. Strategy: Meeting Staff & Software Needs
Numerical Simulation
NCSA CFD expert
Work w/existing IACAT faculty & NCSA staff
algorithms, software, & analysis tools for multiscale simulation
NCSA KMC expert
Blue Waters Hires
Faculty in multiscale math
These challenges addressable only by computational researchers from many science and engineering disciplines & new NCSA staff
Faculty in applied quantum chemistry
IGERT & other proposals
NCSA Strategic Planning Presentation (April 20,2010)

10. Reference slide
Multiscale Mathematics Initiative: A Roadmap, U.S. Department of Energy, December 2004,
Simulation-based Engineering Science: Revolutionizing Engineering Science through Simulation, NSF Blue Ribbon Panel Report, May 2006,
Community Input on the Future of High Performance Computing, NSF HPC Task Force, December 2009,
NCSA Strategic Planning Presentation (April 20,2010)