NISTIR 7994 http://dx.doi.org/10.6028/NIST.IR.7994 Applied and Computational Mathematics Division Summary of Activities for Fiscal Year 2013 NISTIR 7994 Applied and Computational Mathematics Division Summary of Activities for Fiscal Year 2013 Ronald F. Boisvert, Editor Applied and Computational Mathematics Division Information Technology Laboratory http://dx.doi.org/10.6028/NIST.IR.7994 March 2014 U.S. Department of Commerce Penny Pritzker, Secretary National Institute of Standards and Technology Patrick D. Gallagher, Under Secretary of Commerce for Standards and Technology and Director ii NIST Applied and Computational Mathematics Division Abstract This report summarizes the technical work of the Applied and Computational Sciences Division of NIST’s Information Technology Laboratory. Part I (Overview) provides a high-level overview of the Division’s activities, including highlights of technical accomplishments during the previous year. Part II (Features) provides further details on five projects of particular note this year. This is followed in Part III (Project Summaries) by brief synopses of all technical projects active during the past year. Part IV (Ac- tivity Data) provides listings of publications, technical talks, and other professional activities in which Division staff members have participated. The reporting period covered by this document is October 2012 through December 2013. For further information, contact Ronald F. Boisvert, Mail Stop 8910, NIST, Gaithersburg, MD 20899- 8910, phone 301-975-3812, email [email protected], or see the Division’s web site at http://www.nist.gov/itl/math/index.cfm. Cover Visualization: Slice along the z=0 plane of the fourth wave function characterizing the interaction of two nonreactive polar RbCs molecules. Results computed using the system PHAML developed by the NIST Applied and Computational Mathematics Division. See page 64. Acknowledgements: Thanks to Catherine Graham and Ginger White for assisting in the compilation of Parts III and IV of this document. Disclaimer: Certain commercial entities, equipment, or materials may be identified in this document in order to describe an experimental procedure or concept adequately. Such identification is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that the entities, materials, or equipment are necessarily the best available for the pur- pose. Summary of Activities for Fiscal Year 2013 iii Contents PART I: OVERVIEW ...................................................................................................................................................... 1 Introduction ............................................................................................................................................................ 3 Highlights ................................................................................................................................................................ 5 Technical Accomplishments ................................................................................................................................ 5 Technology Transfer and Professional Activities ................................................................................................ 8 Staff News ............................................................................................................................................................ 9 Recognition ........................................................................................................................................................ 14 PART II: FEATURES ................................................................................................................................................... 15 Approximating the Ising Partition Function ..................................................................................................... 17 Compensating Operators and Stable Time Marching in Ill-Posed Nonlinear Evolution Equations ............ 19 Single Photon Conversion Technology: Research to Commercialization ....................................................... 22 Analysis for Dynamic Metrology ........................................................................................................................ 26 A Framework for Reproducible Latent Fingerprint Enhancements............................................................... 29 PART III: PROJECT SUMMARIES ............................................................................................................................... 33 Mathematics of Metrology .................................................................................................................................. 35 Compensating Operators and Stable Time Marching in Ill-Posed Nonlinear Evolution Equations ................. 35 Analysis for Dynamic Metrology ....................................................................................................................... 35 A Framework for Reproducible Latent Fingerprint Enhancements .................................................................. 35 Improved Time Delay Estimation Method in the Frequency Domain ............................................................... 35 Applied Hierarchical Control ............................................................................................................................ 36 Molecular Movies: Imaging Femtosecond Motion during Electrochemical Transitions .................................. 37 Stochastic Simulation in Chemical Spectroscopy .............................................................................................. 38 Computational Tools for Shape Measurement and Analysis ............................................................................. 39 Computation of Shape Geodesics ...................................................................................................................... 40 Traceable Simulation of Magnetic Resonance Imaging .................................................................................... 41 Modeling and Optimization in Cryobiology ...................................................................................................... 41 Equilibrium and Stability of Drops on a Conical Substrate .............................................................................. 42 Diffuse Interface Model Incorporating Interfacial Properties .......................................................................... 43 Spectral-Galerkin Scheme to Study Ferroelectric Liquid Crystal Properties ................................................... 44 Modeling Magnetic Fusion ................................................................................................................................ 46 Development of a New Solver for HVAC Simulation ........................................................................................ 46 Sustainable Design of Reinforced Concrete Structures ..................................................................................... 48 Modeling with Uncertainty Estimation of a Thickness-Shear MEMS Resonator .............................................. 48 Using Quadratic Functions over Lines in Evolutionary Optimization .............................................................. 49 Separating Signal from Noise via the SVD ........................................................................................................ 50 The Metrology of Supernova Light Curves ........................................................................................................ 50 Sparse Low-rank Nonnegative Approximation of Interval Matrices ................................................................. 51 Advanced Manufacturing .................................................................................................................................... 52 Rheology of Dense Suspensions ........................................................................................................................ 52 iv NIST Applied and Computational Mathematics Division Micromagnetic Modeling ................................................................................................................................... 52 OOF: Finite Element Modeling of Material Microstructures ............................................................................ 53 Solving the Diffusion Equation in Microstructures ............................................................................................ 54 Moving Grain Boundary Grooves under Stress ................................................................................................. 54 Morphological Stability ..................................................................................................................................... 55 Inverse Method for Estimating Shear Stress in Machining ................................................................................ 55 Model Selection for Fracture and Fatigue Failure Data of Engineering Materials .......................................... 56 Structural Design Allowables for Composites ................................................................................................... 57 High Performance Computing and Visualization .............................................................................................. 59 A Dynamic Computational Phantom for RF Propagation