MSERC Adaptive Simulation Methods

1. Simulation technologies central to multiscale systems engineering MSERC simulation technologies must Integrate multiple analysis, optimization and control methods Be easily extended to address new models Operate effectively on cost effective computers Support design engineers Integrate into companies� design/manufacturing processes and environments Meeting these needs requires simulation automatic execution Environment for Multiscale Systems Engineering (EMSE) to be constructed to address these requirements MSERC Adaptive Simulation Methods

2. The Role of Adaptive Methods Product and process designers Must focus their expertise on product or process development Cannot spend the time needed to become �simulation tool experts� Simulation methods must automatically deliver results to the required accuracy Only way to do this is the application of adaptive methods that employ a posteriori measures of errors Errors to be controlled include Selection of the scales needing to be considered Models to be used at any particular scale Numerical discretizations used to solve the models used Relating information between spatial and temporal scales

3. EMSE components will need to include Interfaces to user Linkage to design and manufacturing systems Statistical methods Atomic/molecular level tools Continuum equation discretization methods Scale linking models Systems to solve large scale systems equations Optimization algorithms Control algorithms Environment for Multiscale Systems Engineering

4. State-of-the-Art for Multiscale Simulation Methods Useful available components Various of atomic/molecular level modeling tools Generalized methods for solving continuum equations with linkage to company PDM, CAD, etc. Generalized mathematic programming and evolutionary optimization tools Dynamic model reduction, and control and estimation algorithms Components that are not available Adaptive simulation techniques to ensure simulation reliability Scale linking technologies Methods for easy inclusion of new physical models as they develop Large scale nonlinear model reduction

5. Multiscale Simulation Methods Summary of the State-of-the-Art Atomic/molecular level model used for material design - Currently takes 10-20 years for a new material to be inserted into practice Current codes designed for fixed discrete models - do not support adaptivity or scale linking Simulation in engineering design limited since CAE experts required Lack of simulation validation technologies Companies are reluctant to provide the needed computational resources (even though the cost is low compared to the $400,000 to train a CAE expert (D.H. Brown) that can do meshes for continuum simulations)

6. Examples Crashworthiness - Time and cost of crash test has justified careful qualification of simulation codes - Automotive companies now use simulation as basis for crashworthiness design Simulation-based design at Visteon links parameterized CAD and automated analyses to design interior comfort control systems, etc. The Environment for Multiscale Systems Engineering mustsupport the implementation of similar practices using a full range of multiscale simulationtechnologies State-of-Best-Practice

7. MSERC Multiscale Simulation Methods Environment for Multiscale Systems Engineering(EMSE) Will not be a single monolithic software system Will be a collection of components for multiscale systems engineering that Employ MSERC, open source and commercial software components Employ standard interfaces for easy substitution of alternative components EMSE initial components SCIRun scientific programming environment (U. of Utah) Trellis geometry-based adaptive analysis components PHASTA for turbulent flows TSTT mesh interface built on AOMD/PAOMD Quantum mechanics: Gaussian, Density functional, quantum tight-binding Molecular dynamics: Cerius, Amber, codes for ionic, covalent and metals Monte Carlo: Lattice models, coarse graining for polymeric systems, Kinetic Monte Carlo Dislocation dynamics code Optimization tools: DOT, EVOLVE, NNET Control design and analysis tools: MATLAB toolboxes

8. SCIRun includes: A user environment supporting a data flow programming model for simulation definition Advanced graphics methods for scientific visualization Support for computational steering SCIRun Scientific Programming Environment

9. Trellis geometry-based adaptive analysis code Trellis supports Automated adaptive solution of PDEs directly from CAD models Advanced discretization structures (Stabilized FEM, DG, PUM) High-order discretization technologies Parallel adaptive simulation of large problems Extendable structures to add new methods Initial support of coupled molecular/continuum computations

10. Multiscale Continuum Simulation for Composites

12. Parallel Adaptive Stabilized Transient Analysis code has: SUPG stabilized solver for unsteady compressible or incompressible Navier Stokes equations in 3-D 2nd order accurate implicit or 4th order accurate explicit time integration All levels of turbulence modeling implemented in one code (+ hybrids) DNS where all scales resolved in space and time LES where the most energetic scales are resolved, smaller scales modeled RANS where all turbulent scales are modeled providing solution for the mean Adaptivity based on statistical error measures PHASTA for Turbulent Flow Simulations

13. TSTT Mesh Interface Built on AOMD/PAOMD Terascale Simulation Tools and Technologies Center - DOE center to address interoperable scientific computing software Rensselaer is partnered with Argonne, Brookhaven, LLNL, Oak Ridge, Sandia, and PNNL, and the SUNY Stony Brook Rensselaer developing an Parallel Algorithm Oriented Mesh Database PAOMD supports operations on meshes Iterators, grouping capabilities, modification of adjacencies, classification Application controlled adjacencies used Support of conformal and non conformal adaptivity Message passing through inter-processor boundaries Dynamic load balancing

14. PAOMD/Trellis Example: Rayleigh Taylor Instability

15. Environment for Multiscale Systems Engineering EMSE Evolution Will begin with the components indicated above Years 1-3 focused on adding multiscale technologies needed for current MSERC applications Years 4-6 will focus on increasing adaptive control past PDE discretizations including consideration of uncertainty Interfaces to optimization and controls will be developed as we proceed Integration with the commercial tools used by MSERC partners as we proceed

16. �software testbed� for the development of multiscale systems engineering technologies Effective means to address new applications building on previous developments Key platform for technology transfer Provide clear demonstration of components and their integration Accelerate transition of software components to commercial software systems Environment for Multiscale Systems Engineering