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Fundamental Physics Program and the NASA Mission

The accomplishments of Physics, the increasing power of its instruments, and its expanding reach into other sciences have generated an unprecedented set of scientific opportunities. The committee has identified six such Grand Challenges listed below in no particular order: Developing quantum technologies. Creating new materials. Understanding complex systems. Unifying the forces of Nature. Exploring the universe Applying Physics to Biology.

Trinh, Eugene↗

Theoretical determination of chemical rate constants using novel time-dependent methods

The work completed within the grant period 10/1/91 through 12/31/93 falls primarily in the area of reaction dynamics using both quantum and classical mechanical methodologies. Essentially four projects have been completed and have been or are in preparation of being published. The majority of time was spent in the determination of reaction rate coefficients in the area of hydrocarbon fuel combustion reactions which are relevant to NASA's High Speed Research Program (HSRP). These reaction coefficients are important in the design of novel jet engines with low NOx emissions, which through a series of catalytic reactions contribute to the deterioration of the earth's ozone layer. A second area of research studied concerned the control of chemical reactivity using ultrashort (femtosecond) laser pulses. Recent advances in pulsed-laser technologies have opened up a vast new field to be investigated both experimentally and theoretically. The photodissociation of molecules adsorbed on surfaces using novel time-independent quantum mechanical methods was a third project. And finally, using state-of-the-art, high level ab initio electronic structure methods in conjunction with accurate quantum dynamical methods, the rovibrational energy levels of a triatomic molecule with two nonhydrogen atoms (HCN) were calculated to unprecedented levels of agreement between theory and experiment.

Dateo, Christopher E.↗

High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application

This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.

Yamakov, Vesselin I.↗

Ultra-Efficient Engine Technology Project Continued to Contribute to Breakthrough Technologies

The International Civil Aviation Organization (ICAO), the U.S. Environmental Protection Agency (EPA), local environmental groups, and the public have become increasingly concerned over damage to local air quality from aircraft emissions and the impact of producing greenhouse gases. The NASA Glenn Research Center has been working to develop revolutionary technologies to minimize environmentally harmful engine emissions, such as nitrogen oxides, carbon dioxide, aerosols, and particulates. The two objectives of UEET are (1) to develop technologies to reduce nitrogen oxide (NOx) emissions by 70 percent below 1996 ICAO regulations and (2) to decrease carbon dioxide emissions (CO2) by dramatically increasing performance and efficiency. High temperature engine materials, ultra-low-NOx combustor designs, efficient, highly loaded turbomachinery, and propulsion-airframe integration analysis are technologies being developed at Glenn to meet these goals. Technology developed in the previous Advanced Subsonic Technology Program is being put into commercial production for large and regional aircraft to reduce NOx emissions 50 percent below 1996 ICAO regulations for landing and takeoff cycles. UEET will take the technology to the next quantum leap-reducing emissions to 70 percent below the ICAO regulations level. In addition, NASA-developed research will significantly reduce carbon monoxide, unburned hydrocarbons, and corresponding cruise NOx levels for the next generation of aircraft engines. Glenn's UEET research will be useful across the whole range of flight: subsonic, supersonic, and hypersonic. It will improve the subsonic transportation that the public depends on, contribute to supersonic commercial aircraft, improve military aircraft, and contribute to the design of a future hypersonic vehicle. These technologies are contributing to a better quality of life on Earth.

Shaw, Robert J.↗

Scaling Properties of Algorithms in Nanotechnology

At the present time, several technologies are pressing the limits of microminiature manufacturing. In semiconductor technology, for example, the Intel Pentium Pro (which is used in the Department of Energy's ASCI 'red' parallel supercomputer system) and the DEC Alpha 21164 (which is used in the CRAY T3E) both are fabricated using 0.35 micron process technology. Recently Texas Instruments (TI) announced the availability of 0.25 micron technology chips by the end of 1996 and plans to have 0.18 micron devices in production within two years. However, some significant challenges lie down the road. These include the skyrocketing cost of manufacturing plants, the 0.1 micron foreseeable limit of the photolithography process, quantum effects, data communication bandwidth limitations, heat dissipation, and others. Some related microminiature technologies include micro-electromechanical systems (MEMS), opto-electronic devices, quantum computing, biological computing, and others. All of these technologies require the fabrication of devices whose sizes are approaching the nanometer level. As such they are often collectively referred to with the name 'nanotechnology'. Clearly nanotechnology in this general sense is destined to be a very important technology of the 21st century. The ultimate dream in this arena is 'molecular nanotechnology', in other words the fabrication of devices and materials with most or all atoms and molecules in a pre-programmed position, possibly placed there by 'nano-robots'. This futuristic capability will probably not be achieved for at least two decades. However, it appears that somewhat less ambitious variations of molecular nanotechnology, such as devices and materials based on 'buckyballs' and 'nanotubes' may be realized significantly sooner, possibly within ten years or so. Even at the present time, semiconductor devices are approaching the regime where quantum chemical effects must be considered in design.

Saini, Subhash↗

Algorithms versus architectures for computational chemistry

The algorithms employed are computationally intensive and, as a result, increased performance (both algorithmic and architectural) is required to improve accuracy and to treat larger molecular systems. Several benchmark quantum chemistry codes are examined on a variety of architectures. While these codes are only a small portion of a typical quantum chemistry library, they illustrate many of the computationally intensive kernels and data manipulation requirements of some applications. Furthermore, understanding the performance of the existing algorithm on present and proposed supercomputers serves as a guide for future programs and algorithm development. The algorithms investigated are: (1) a sparse symmetric matrix vector product; (2) a four index integral transformation; and (3) the calculation of diatomic two electron Slater integrals. The vectorization strategies are examined for these algorithms for both the Cyber 205 and Cray XMP. In addition, multiprocessor implementations of the algorithms are looked at on the Cray XMP and on the MIT static data flow machine proposed by DENNIS.

Partridge, H.↗

Stability of laser oscillator systems

One of the goals of the Stanford University-NASA Laser-In-space Technology Experiment (SUNLITE) program is to develop ultrastable optical frequency oscillators that can lead to high resolution time standards and ultimately standard clocks. During the past year or two there was remarkable progress towards achieving in the laboratory the fundamental quantum limits for the frequency stability of nonplanar ring oscillator (NPRO) lasers. The quantum theoretical limits for laser oscillator stability are reviewed, measured stability levels compared, and some applications of such ultrastable laser oscillator systems suggested.

Hafele, Joseph C.↗

New technologies for the detection of millimeter and submillimeter waves

Voltage-biased superconducting bolometers have many operational advantages over conventional bolometer technology including sensitivity, linearity, speed, and immunity from environmental disturbance. A review is given of the Berkeley program for developing this new technology. Developments include fully lithographed individual bolometers in the spiderweb configuration, arrays of 1024 close-packed absorber-coupled bolometers, antenna-coupled bolometers, and a frequency-domain SQUID (superconducting quantum interference device) readout multiplexer.

Richards, P. L.↗

NASA Tech Briefs, September 2007

Topics covered include; Rapid Fabrication of Carbide Matrix/Carbon Fiber Composites; Coating Thermoelectric Devices To Suppress Sublimation; Ultrahigh-Temperature Ceramics; Improved C/SiC Ceramic Composites Made Using PIP; Coating Carbon Fibers With Platinum; Two-Band, Low-Loss Microwave Window; MCM Polarimetric Radiometers for Planar Arrays; Aperture-Coupled Thin-Membrane L-Band Antenna; WGM-Based Photonic Local Oscillators and Modulators; Focal-Plane Arrays of Quantum-Dot Infrared Photodetectors; Laser Range and Bearing Finder With No Moving Parts; Microrectenna: A Terahertz Antenna and Rectifier on a Chip; Miniature L-Band Radar Transceiver; Robotic Vision-Based Localization in an Urban Environment; Programs for Testing an SSME-Monitoring System; Cathodoluminescent Source of Intense White Light; Displaying and Analyzing Antenna Radiation Patterns; Payload Operations Support Team Tools; Space-Shuttle Emulator Software; Soft Real-Time PID Control on a VME Computer; Analyzing Radio-Frequency Coverage for the ISS; Nanorod-Based Fast-Response Pressure-Sensitive Paints; Capacitors Would Help Protect Against Hypervelocity Impacts; Diaphragm Pump With Resonant Piezoelectric Drive; Improved Quick-Release Pin Mechanism; Designing Rolling-Element Bearings; Reverse-Tangent Injection in a Centrifugal Compressor; Inertial Measurements for Aero-assisted Navigation (IMAN); Analysis of Complex Valve and Feed Systems; Improved Path Planning Onboard the Mars Exploration Rovers; Robust, Flexible Motion Control for the Mars Explorer Rovers; Solar Sail Spaceflight Simulation; Fluorine-Based DRIE of Fused Silica; Mechanical Alloying for Making Thermoelectric Compounds; Process for High-Rate Fabrication of Alumina Nanotemplates; Electroform/Plasma-Spray Laminates for X-Ray Optics; An Automated Flying-Insect Detection System; Calligraphic Poling of Ferroelectric Material; Blackbody Cavity for Calibrations at 200 to 273 K; KML Super Overlay to WMS Translator; High-Performance Tiled WMS and KML Web Server; Modeling of Radiative Transfer in Protostellar Disks; Composite Pulse Tube; Photometric Calibration of Consumer Video Cameras; Criterion for Identifying Vortices in High- Pressure Flows; Amplified Thermionic Cooling Using Arrays of Nanowires; Delamination-Indicating Thermal Barrier Coatings; Preventing Raman Lasing in High-Q WGM Resonators; Procedures for Tuning a Multiresonator Photonic Filter; Robust Mapping of Incoherent Fiber-Optic Bundles; Extended-Range Ultrarefractive 1D Photonic Crystal Prisms; Rapid Analysis of Mass Distribution of Radiation Shielding; Modeling Magnetic Properties in EZTB; Deep Space Network Antenna Logic Controller; Modeling Carbon and Hydrocarbon Molecular Structures in EZTB; BigView Image Viewing on Tiled Displays; and Imaging Sensor Flight and Test Equipment Software.

Source record↗

Time delay and integration array (TDI) using charge transfer device technology. Phase 2, volume 1: Technical

The 20x9 TDI array was developed to meet the LANDSAT Thematic Mapper Requirements. This array is based upon a self-aligned, transparent gate, buried channel process. The process features: (1) buried channel, four phase, overlapping gate CCD's for high transfer efficiency without fat zero; (2) self-aligned transistors to minimize clock feedthrough and parasitic capacitance; and (3) transparent tin oxide electrode for high quantum efficiency with front surface irradiation. The requirements placed on the array and the performance achieved are summarized. This data is the result of flat field measurements only, no imaging or dynamic target measurements were made during this program. Measurements were performed with two different test stands. The bench test equipment fabricated for this program operated at the 8 micro sec line time and employed simple sampling of the gated MOSFET output video signal. The second stand employed Correlated Doubled Sampling (CDS) and operated at 79.2 micro sec line time.

Source record↗

Dynamical Decoupling of Crosstalk on Superconducting Qubit Devices

Current NISQ devices are prone to errors. In order to be used for practical applications or achieve fault-tolerant thresholds, strategies to suppress error rates will be needed to maximize the potential of noisy devices. Dynamical decoupling (DD) is one such strategy for suppressing — or at least alleviating — the effects of decoherence, in which sequences of pulses are applied to qubits to decouple their interaction with the environment. Through experimental runs performed on several Rigetti quantum computing units (QPUs), we first demonstrate that DD is capable of improving coherence times for isolated qubits, as well as suppressing errors caused by the ZZ coupling between pairs of qubits. Extending this framework to cycles containing2-qubit gates, we show that DD can be inserted to decouple qubits from crosstalk occurring during neighboring 2-qubit gates, and demonstrate the efficacy of this procedure on quantum approximate optimization algorithm (QAOA) circuits. We also explore the usage of tailored DD sequences for the suppression of characterized error channels. We are grateful for support from the NASA Ames Research Center and from the DARPA ONISQ program under interagency agreement IAA 8839,Annex 114. HYH is supported by the USRA Feynman QuantumAcademy funded by the NAMS R&D Student Program and a UCHellman Fellowship. JS, ZGI and ZW are supported by USRA NASAAcademic Mission Service (NNA16BD14C).

Dynamical decoupling↗

Functional nanocomposites prepared by self-assembly and polymerization of diacetylene surfactants and silicic acid

Conjugated polymer/silica nanocomposites with hexagonal, cubic, or lamellar mesoscopic order were synthesized by self-assembly using polymerizable amphiphilic diacetylene molecules as both structure-directing agents and monomers. The self-assembly procedure is rapid and incorporates the organic monomers uniformly within a highly ordered, inorganic environment. By tailoring the size of the oligo(ethylene glycol) headgroup of the diacetylene-containing surfactant, we varied the resulting self-assembled mesophases of the composite material. The nanostructured inorganic host altered the diacetylene polymerization behavior, and the resulting nanocomposites show unique thermo-, mechano-, and solvatochromic properties. Polymerization of the incorporated surfactants resulted in polydiacetylene (PDA)/silica nanocomposites that were optically transparent and mechanically robust. Molecular modeling and quantum calculations and (13)C spin-lattice relaxation times (T(1)) of the PDA/silica nanocomposites indicated that the surfactant monomers can be uniformly organized into precise spatial arrangements prior to polymerization. Nanoindentation and gas transport experiments showed that these nanocomposite films have increased hardness and reduced permeability as compared to pure PDA. Our work demonstrates polymerizable surfactant/silica self-assembly to be an efficient, general approach to the formation of nanostructured conjugated polymers. The nanostructured inorganic framework serves to protect, stabilize, and orient the polymer, mediate its performance, and provide sufficient mechanical and chemical stability to enable integration of conjugated polymers into devices and microsystems.

NASA Discipline Life Support Systems↗

Evaluation of atomic constants for optical radiation, volume 2

Various atomic constant for 23 elements from helium to mercury were computed and are presented in tables. The data given for each element start with the element name, its atomic number, its ionic state, and the designation and series limit for each parent configuration. This is followed by information on the energy level, parent configuration, and designation for each term available to the program. The matrix elements subtables are ordered by the sequence numbers, which represent the initial and final levels of the transitions. Each subtable gives the following: configuration of the core or parent, designation and energy level for the reference state, effective principal quantum number, energy of the series limit, value of the matrix element for the reference state interacting with itself, and sum of all of the dipole matrix elements listed in the subtable. Dipole and quadrupole interaction data are also given.

Kylstra, C. D.↗

Crystal growth of device quality GaAs in space

GaAs device technology has recently reached a new phase of rapid advancement, made possible by the improvement of the quality of GaAs bulk crystals. At the same time, the transition to the next generation of GaAs integrated circuits and optoelectronic systems for commercial and government applications hinges on new quantum steps in three interrelated areas: crystal growth, device processing and device-related properties and phenomena. Special emphasis is placed on the establishment of quantitative relationships among crystal growth parameters-material properties-electronic properties and device applications. The overall program combines studies of crystal growth on novel approaches to engineering of semiconductor material (i.e., GaAs and related compounds); investigation and correlation of materials properties and electronic characteristics on a macro- and microscale; and investigation of electronic properties and phenomena controlling device applications and device performance.

Gatos, H. C.↗

Star Tracker Performance Estimate with IMU

A software tool for estimating cross-boresight error of a star tracker combined with an inertial measurement unit (IMU) was developed to support trade studies for the Integrated Radio and Optical Communication project (iROC) at the National Aeronautics and Space Administration Glenn Research Center. Typical laser communication systems, such as the Lunar Laser Communication Demonstration (LLCD) and the Laser Communication Relay Demonstration (LCRD), use a beacon to locate ground stations. iROC is investigating the use of beaconless precision laser pointing to enable laser communication at Mars orbits and beyond. Precision attitude knowledge is essential to the iROC mission to enable high-speed steering of the optical link. The preliminary concept to achieve this precision attitude knowledge is to use star trackers combined with an IMU. The Star Tracker Accuracy (STAcc) software was developed to rapidly assess the capabilities of star tracker and IMU configurations. STAcc determines the overall cross-boresight error of a star tracker with an IMU given the characteristic parameters: quantum efficiency, aperture, apparent star magnitude, exposure time, field of view, photon spread, detector pixels, spacecraft slew rate, maximum stars used for quaternion estimation, and IMU angular random walk. This paper discusses the supporting theory used to construct STAcc, verification of the program and sample results.

Error Budget↗

QSPIN: A High Level Java API for Quantum Computing Experimentation

QSPIN is a high level Java language API for experimentation in QC models used in the calculation of Ising spin glass ground states and related quadratic unconstrained binary optimization (QUBO) problems. The Java API is intended to facilitate research in advanced QC algorithms such as hybrid quantum-classical solvers, automatic selection of constraint and optimization parameters, and techniques for the correction and mitigation of model and solution errors. QSPIN includes high level solver objects tailored to the D-Wave quantum annealing architecture that implement hybrid quantum-classical algorithms [Booth et al.] for solving large problems on small quantum devices, elimination of variables via roof duality, and classical computing optimization methods such as GPU accelerated simulated annealing and tabu search for comparison. A test suite of documented NP-complete applications ranging from graph coloring, covering, and partitioning to integer programming and scheduling are provided to demonstrate current capabilities.

Quantu↗

High Resolution, Non-Dispersive X-Ray Calorimeter Spectrometers on EBITs and Orbiting Observatories

X-ray spectroscopy is the primary tool for performing atomic physics with Electron beam ion trap (EBITs). X-ray instruments have generally fallen into two general categories, 1) dispersive instruments with very high spectral resolving powers but limited spectral range, limited count rates, and require an entrance slit, generally, for EBITs, defined by the electron beam itself, and 2) non-dispersive solid-state detectors with much lower spectral resolving powers but that have a broad dynamic range, high count rate ability and do not require a slit. Both of these approaches have compromises that limit the type and efficiency of measurements that can be performed. In 1984 NASA initiated a program to produce a non-dispersive instrument with high spectral resolving power for x-ray astrophysics based on the cryogenic x-ray calorimeter. This program produced the XRS non-dispersive spectrometers on the Astro-E, Astro-E2 (Suzaku) orbiting observatories, the SXS instrument on the Astro-H observatory, and the planned XMS instrument on the International X-ray Observatory. Complimenting these spaceflight programs, a permanent high-resolution x-ray calorimeter spectrometer, the XRS/EBIT, was installed on the LLNL EBIT in 2000. This unique instrument was upgraded to a spectral resolving power of 1000 at 6 keV in 2003 and replaced by a nearly autonomous production-class spectrometer, the EBIT Calorimeter Spectrometer (ECS), in 2007. The ECS spectrometer has a simultaneous bandpass from 0.07 to over 100 keV with a spectral resolving power of 1300 at 6 keV with unit quantum efficiency, and 1900 at 60 keV with a quantum efficiency of 30%. X-ray calorimeters are event based, single photon spectrometers with event time tagging to better than 10 us. We are currently developing a follow-on instrument based on a newer generation of x-ray calorimeters with a spectral resolving power of 3000 at 6 keV, and improved timing and measurement cadence. The unique capabilities of the x-ray calorimeter spectrometer, coupled with higher spectral resolution dispersive spectrometers to resolve line blends, has enabled many science investigations, to date mostly in our x-ray laboratory astrophysics program. These include measurements of absolute cross sections for Land K shell emission from Fe and Ni, charge exchange measurements in many astrophysically abundant elements, lifetime measurements, line ratios, and wavelength measurements. In addition, we have performed many additional measurements in nuclear physics, and in support of diagnostics for laser fusion, for example. In this presentation we will give a detailed overview of x-ray calorimeter instruments in general and in our EBIT laboratory astrophysics program in particular. We will also discuss the science yield of our measurements at EBIT over the last decade) prospects for future science enabled by the current generation of spectrometers and that will be expanded in the near future by the next generation of spectrometers starting in 2611.

Porter, Frederick S.↗

Modeling of collision-induced infrared absorption spectra of H2 pairs in the first overtone band at temperatures from 20 to 500 K

A simple formalism is presented that permits quick computations of the low-resolution, rotovibrational collision-induced absorption (RV CIA) spectra of H2 pairs in the first overtone band of hydrogen, at temperatures from 20 to 500 K. These spectra account for the free-free transitions. The sharp dimer features, originating from the bound-free, free-bound, and bound-bound transitions are ignored, though their integrated intensities are properly accounted for. The method employs spectral model line- shapes with parameters computed from the three lowest spectral moments. The moments are obtained from first principles expressed as analytical functions of temperature. Except for the sharp dimer features, which are absent in this model, the computed spectra reproduce closely the results of exact quantum mechanical lineshape computations. Comparisons of the computed spectra with existing experimental data also show good agreement. The work interest for the modeling of the atmospheres of the outer planets in the near-infrared region of the spectrum. The user-friendly Fortran program developed here is available on request from the authors.

Zheng, Chunguang↗