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Applied and Computational Mathematics Division NISTIR 8056 http://dx.doi.org/10.6028/NIST.IR.8056 Applied and Computational Mathematics Division Summary of Activities for Fiscal Year 2014 NISTIR 8056 Applied and Computational Mathematics Division Summary of Activities for Fiscal Year 2014 Ronald F. Boisvert, Editor Applied and Computational Mathematics Division Information Technology Laboratory http://dx.doi.org/10.6028/NIST.IR.8056 April 2015 U.S. Department of Commerce Penny Pritzker, Secretary National Institute of Standards and Technology Willie E. May, Acting Under Secretary of Commerce for Standards and Technology and Acting Director ii NIST Applied and Computational Mathematics Division Abstract This report summarizes recent technical work of the Applied and Computational Sciences Division of the Information Technology Laboratory at the National Institute of Standards and Technology (NIST). 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 eight 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 (Activity 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 2013 through December 2014. 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: Staff in NIST’s Applied and Computational Mathematics Division are exploring possibilities for quantitative measurement of the magnetic moment of local iron distribution in human tis- sue. This distribution is suspected to be an important bio-marker for brain function and irregularities have been associated with traumatic brain injury. It is proposed that magnetic moments can be mapped by phase measurement of MRI signals. This figure shows one such measurement. The image on the left reveals a heavily-wrapped phase image. The linear oscillation of phase across the image is the result of an offset of the k-space acquisition data. Division staff members have developed an analysis which estimates and cor- rects for this offset. The result is shown in the image on the right. Correcting for this large systematic background effect will allow for more fine-scale analysis of magnetic moment distribution in the future. See page 51. Section Visualizations: The word cloud found at the start of each Part of this document was created using Wordle, http://www.wordle.net/, using the text of this document as input. Acknowledgements: Thanks to Catherine Graham and Ginger White for assisting in the compilation of Parts III and IV of this document. The word art at the start of each major section was created using Wordle (http://wordle.net/) to process the text 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 purpose. Summary of Activities for Fiscal Year 2014 iii Contents PART I: OVERVIEW ...................................................................................................................................................... 1 Introduction ............................................................................................................................................................ 3 Highlights ................................................................................................................................................................ 5 Technical Accomplishments ................................................................................................................................ 5 Technology Transfer and Community Engagement ............................................................................................. 7 Staff News ............................................................................................................................................................ 8 Recognition ........................................................................................................................................................ 11 PART II: FEATURES ................................................................................................................................................... 13 Tamper-Resistant Cryptographic Hardware using Isolated Qubits ............................................................... 15 Computing Properties of Materials with Complex 3D Microstructures ......................................................... 18 Modeling and Optimization in Cryobiology ...................................................................................................... 21 Modeling of Kinetic-based Micro Energy-Harvesters for Wearable and Implantable Sensors ................... 24 Recovery of Background Structures in Nanoscale Helium Ion Microscope Imaging .................................... 26 High Precision Calculations of Fundamental Properties of Few-Electron Atomic Systems ......................... 31 Rheology of Dense Suspensions ........................................................................................................................... 34 DLMF Standard Reference Tables on Demand ................................................................................................ 38 PART III: PROJECT SUMMARIES ............................................................................................................................... 41 Mathematics of Metrology .................................................................................................................................. 43 Modeling and Optimization in Cryobiology ...................................................................................................... 43 Recovery of Background Structure in Nanoscale Helium Ion Microscope Imaging ......................................... 43 Molecular Movies: Imaging Femtosecond Motion during Electrochemical Transitions .................................. 43 A Thousand-Fold Performance Leap in Ultrasensitive Cryogenic Detectors ................................................... 44 Stochastic Simulation in Chemical Spectroscopy .............................................................................................. 44 Clutter Measurements Pilot Project: Toward Evaluating Communications Spectrum Sharing Proposals .... 45 Computational Tools for Shape Measurement and Analysis ............................................................................. 46 Computation of Shape Geodesics ...................................................................................................................... 48 Neural Networks for Cell Feature Identification ............................................................................................... 49 Stable Explicit Time Marching in Well-posed or Ill-posed Nonlinear Parabolic Equations ............................ 49 Traceable Simulation of Magnetic Resonance Imaging .................................................................................... 51 Parallel Adaptive Refinement and Multigrid Finite Element Methods .............................................................. 53 Numerical Solutions of the Time-Dependent Schrödinger Equation ................................................................. 54 Equilibrium and Stability of Liquid Drops on a Conical Substrate under Gravity ........................................... 56 Modeling Magnetic Fusion ................................................................................................................................ 57 Design-Basis Hurricane Winds and Missiles for Nuclear Power Plants .......................................................... 57 Algorithm Development and Uncertainty Quantification in Tomographic Radiation Transport Applications . 58 Robust and Efficient Optimization for Simulating Building Energy Usage ....................................................... 59 Advanced Materials ............................................................................................................................................. 61 Computing Properties of Materials with Complex 3D Microstructures ............................................................ 61 iv NIST Applied and Computational Mathematics Division Rheology of Dense Suspensions ......................................................................................................................... 61 Micromagnetic Modeling ................................................................................................................................... 61 Shear Band Formation in Bulk Metallic Glasses ............................................................................................... 62 Modeling of Shear Banding in Polymer Solutions ............................................................................................. 63 Estimation of Shear
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