Engineering Richard D Braatz and Umberto Ravaioli Create

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

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

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

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 NCSA Strategic Planning Presentation (April 20, 2010)

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)

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 Need for • Dynamic Simulation Systems, Sensors, carrying out Measurements, and Heterogeneous engineering Simulations tasks • New Vistas in Simulation Software • The Emergence of Big Data in Simulation and the Role of Visualization in SBES Need for computational • Next-Generation Algorithms and efficiency Computational Performance NCSA Strategic Planning Presentation (April 20, 2010)

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

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 Textbook Heath, Aluru, Braatz, … NCSA Strategic Planning Presentation (April 20, 2010) University course delivered via access grid (2012)

Strategy: Meeting Staff & Software Needs Numerical Simulation NCSA CFD expert NCSA KMC expert Faculty in multiscale math Work w/existing IACAT faculty & NCSA staff Faculty in applied quantum chemistry Blue Waters Hires NCSA Strategic Planning Presentation (April 20, 2010) algorithms, software, & analysis tools for multiscale simulation IGERT & other proposals

Reference slide • Multiscale Mathematics Initiative: A Roadmap, U. S. Department of Energy, December 2004, http: //www. er. doe. gov/ascr/Research/AM/Docs/Multiscal e. Math. Workshop 3. pdf • Simulation-based Engineering Science: Revolutionizing Engineering Science through Simulation, NSF Blue Ribbon Panel Report, May 2006, http: //www. nsf. gov/pubs/reports/sbes_final_report. pdf • Community Input on the Future of High Performance Computing, NSF HPC Task Force, December 2009, http: //www. nics. tennessee. edu/sites/www. nics. tennesse e. edu/files/NSF-Workshop 1 Report_Fin. Draft%20 format. pdf NCSA Strategic Planning Presentation (April 20, 2010)