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DOE OSTI2023

Simulating scalar field theories on quantum computers with limited resources

Here we present a quantum algorithm for implementing φ 4 lattice scalar field theory on qubit computers. The field is represented in the discretized field amplitude basis. The number of qubits and elementary gates required by the implementation of the evolution operator is proportional to the lattice size. The algorithm allows efficient φ 4 state preparation for a large range of input parameters in both the normal and broken-symmetry phases. The states are prepared using a combination of variational and adiabatic evolution methods. First, the ground state of a local Hamiltonian, which includes the φ 4 self-interaction, is prepared using short variational circuits. Next, this state is evolved by switching on the coupling between the lattice sites adiabatically. The parameters defining the local Hamiltonian are adjustable and constitute the input of our algorithm. We present a method to optimize these parameters in order to reduce the adiabatic time required for state preparation. For preparing broken-symmetry states, the adiabatic evolution problems caused by crossing the phase transition critical line and by the degeneracy of the broken-symmetry ground state can be addressed using an auxiliary external field which gradually turns off during the adiabatic process. We show that the time dependence of the external field during the adiabatic evolution is important for addressing the broken-symmetry ground state degeneracy. The adiabatic time dependence on the inverse error tolerance can be reduced from quadratic to linear by using a field strength that decreases exponentially in time relative to one that decreases linearly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

A facile approach towards synthesis, characterization, single crystal structure, and DFT study of 5-bromosalicylalcohol

5-Bromosalicylalcohol was prepared by the interaction of NaBH{sub 4} and 5-bromosalicylaldehyde. The use of sodium borohydride makes the reaction easy, facile, economic and does not require any toxic catalyst. The compound is characterized by FTIR, {sup 1}H NMR, {sup 13}C NMR, TEM and ESI-mass spectra. Crystal structure is determined by single crystal X-ray analysis. Quantum mechanical calculations of geometries, energies and thermodynamic parameters are carried out using density functional theory (DFT/B3LYP) method with 6-311G(d,p) basis set. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1990

Influence of structural and aerodynamic modeling on optimization with flutter constraint

The influences of structural and aerodynamic modeling on multidisciplinary optimization in an aeroelastic environment are not well understood. Therefore, optimizations with flutter and frequency constraints were performed to investigate the effects these modeling factors have on various representative wings. To this end, the Automated Structural Optimization System (ASTROS) was used as a tool to minimize the weight of various fully built-up finite element wing models in subsonic and supersonic flow under given flutter and frequency constraints. First, the performance of the optimization module was tested against results from other codes on a straight and uniform wing widely used for optimization with flutter constraints. Then, fully built-up finite element models of various wings with different aspect ratios were investigated for the influence on the structural optimization for minimum weight of the following modeling factors: finite element selection, structural grid refinement; number of selected modes, retention of breathing modes; selection of reduced frequencies to be used in flutter analysis; aerodynamic panel size and placement; splining of the aerodynamic grid to the structural grid selection of extra points of the structural wing box for splining; and number of constraints to be retained. Knowledge of these influences as well as of the program behavior is important, since optimization can be made more efficient by the selection of reasonable initial models. Also, it was shown previously that modeling has an impact on the results of modal and aeroelastic analyses. Thus, if modeling errors can negatively affect the analyses, a minimum weight optimization can be jeopardized and result in an optimal design that is rather unreliable. In the following, selected results are presented and the influences of some modeling parameters on optimization are pointed out.

Striz, Alfred G.↗

NASA NTRS2019

Mitigation Strategies for Space Radiation Health Risks

Astronauts embarking on missions beyond low Earth orbit (LEO) will be exposed to a radiation field that may increase the risks of developing cancer, cardiovascular diseases, central nervous system disorders, and immune decrements. Operational parameters will be the primary determinants of crew radiation exposure. NASA uses integrated design tools and risk models to optimize these parameters to minimize radiation exposure. NASA is also considering medical countermeasures (MCMs) to reduce radiation-associated health risks. MCMs for potential use in space-based applications can be developed from a variety of sources, including: a) population-based chemoprevention trials against targeted diseases b) drug development efforts focused on treating acute effects from accidental radiation exposures c) drug development to mitigate side effects of radiotherapy d) mechanistic studies of distinct damage caused by high charge (Z) and energy (HZE) radiation. Use of agents developed for other applications, or repurposed, is advantageous because long-term safety in humans is already established.

Huff, Janice L.↗

NASA NTRS2019

On-Orbit Xenon Refueling Loading Times and Transient Analysis

The Power and Propulsion Element (PPE) of the Lunar Orbital Platform-Gateway will demonstrate the first on-orbit refueling of xenon propellant for a solar electric propulsion system. An analysis was performed in Microsoft Excel to determine what factors influence the overall refueling time of a single 2,000-kilogram capacity xenon propellant tank, as well as provide estimates for overall refueling duration. Due to the high heat of compression of xenon, the propellant tank could exceed its maximum allowable temperature during refueling if the xenon flow rate and temperature are unregulated. In order to prevent overheating, a logic based "bang-bang" operation was used for refueling, shutting off the mass feed when the tank reached a maximum temperature. Heat is removed from the tank via radiation to the surrounding spacecraft bus. The analysis shows that optimizing key parameters such as mass flow rate into the tank, residual propellant in the tank during the onset of refueling, and tank diameter significantly reduces the overall refueling duration. Optimization is not straightforward, however, as the loading time does not trend monotonically with the parameters. Overall, the most significant impact on loading duration comes from altering the residual propellant in the tank. Increasing the mass of residual propellant from 2 percent to 20 percent reduces the overall refueling duration by 56 percent. Future work based on this analysis includes creation of a SINDA/FLUINT model and building a ground-based xenon refueling system emulator.

Xenon↗

DOE OSTI2023

Designing an Optimal LSST Deep Drilling Program for Cosmology with Type Ia Supernovae

The Vera C. Rubin Observatory's Legacy Survey of Space and Time (LSST) is forecast to collect a large sample of Type Ia supernovae (SNe Ia) expected to be instrumental in unveiling the nature of dark energy. The feat, however, requires accurately measuring the two components of the Hubble diagram, distance modulus and redshift. Distance is estimated from SN Ia parameters extracted from light-curve fits, where the average quality of light curves is primarily driven by survey parameters. An optimal observing strategy is thus critical for measuring cosmological parameters with high accuracy. We present in this paper a three-stage analysis to assess the impact of the deep drilling (DD) strategy parameters on three critical aspects of the survey: redshift completeness, the number of well-measured SNe Ia, and cosmological measurements. We demonstrate that the current DD survey plans (internal LSST simulations) are characterized by a low completeness (z ~ 0.55–0.65), and irregular and low cadences (several days), which dramatically decrease the size of the well-measured SN Ia sample. We propose a method providing the number of visits required to reach higher redshifts. We use the results to design a set of optimized DD surveys for SN Ia cosmology taking full advantage of spectroscopic resources for host galaxy redshift measurements. The most accurate cosmological measurements are achieved with deep rolling surveys characterized by a high cadence (1 day), a rolling strategy (at least two seasons of observation per field), and ultradeep (z ≳ 0.8) and deep (z ≳ 0.6) fields. A deterministic scheduler including a gap recovery mechanism is critical to achieving a high-quality DD survey.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Microfluidic Uranium Microspheres Production for TRISO and Advanced Fuel Concepts

The purpose of this project was to expand existing internal gelation sol-gel capabilities at PNNL to explore producing uranium dioxide spheres for potential use as fuel kernels in next generation Tri-isotropic (TRISO) particle fuel. This project expands on previous sol-gel efforts at PNNL by (1) increasing the size regime of sphere production from the micro-fluidic range to the milli-fluidic range, and (2) producing uranium spheres. The approach involved first scaling up the channel size of the fluidic system to the millimeter range, with radiation safety considerations in mind; testing and demonstration on non-radioactive surrogate material, cerium oxide; then transitioning to uranium production and finally optimizing system parameters. Commercially available fluidic chips in the desired size range were could not be found, therefore the project designed and fabricated a T-junction with 1mm channels for droplet production. Because the production process is temperature sensitive, prior efforts have involved performing droplet production in a lab freezer. To reduce radiological waste and footprint, two alternative chilling methods were explored using aluminum thermal beads as a chill bath and a custom aluminum block fit to reagent reservoir sizes. Both were successful in the cerium tests, however the aluminum block design outperformed the thermal bead bath and was further adapted for the radiological test and production run in the Radiochemical Processing Laboratory (RPL). Gelation trials were performed to determine an acceptable range of feed solution parameters for the uranium dioxide gels, characterized by R-values, which is determined by the ratio of uranium nitrate to Hexamethylenetetramine (HMTA)/urea in the feed solution. R-values ranging from 1.6-2 were examined in the gelation trials, with only the 1.8 condition being tested in production. The project was successful in demonstrating a proof of concept design for producing uranium dioxide spheres, however further optimization is needed to dial in production parameters and improve sphere quality and homogeneity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Clear-sky detection for PV degradation analysis using multiple regression

A method is presented to detect clear-sky periods for plane-of-array irradiance time-averaged data that is based on the algorithm originally described by Reno and Hansen. Here we show this new method improves the state-of-the-art by providing accurate detection at longer data averaging intervals. Moreover, our new method detects clear periods in plane-of-array data, which is novel. The new method is developed by applying a Design of Experiment approach to optimize the parameters used in the Reno method, and Monte Carlo simulations are used to understand the robustness of the found parameters. Clear-sky detection accuracy is compared among four methods: the Reno method, the default clear-sky filter in RdTools, the Ellis method, and the method outlined in this work, using a hand-labeled two-year data set of 1-min plane-of-array irradiance for a fixed tilt system. The RdTools clear-sky filter is marred by excessive false positives. The other methods all perform well at 1-min data intervals; the method developed here provides more accurate detection at longer data averaging intervals. We show that the parameters are directly linked to the data frequency in the hope that these input variables may not have to be optimized for every data frequency and location. However, only a single fixed system in one location was carefully examined. Finally, we illustrate how accurate determination of clear-sky conditions helps to eliminate data noise and bias in the assessment of long-term performance of PV plants.

14 SOLAR ENERGY↗

DOE OSTI2022

Nonunique fraction of Fock exchange for defects in two-dimensional materials

By investigating the vacancy and substitutional defects in monolayer WS 2 with hybrid functionals, we find that there is no unique amount of Fock exchange that concurrently satisfies the generalized Koopmans' condition and reproduces the band-gap and band-edge positions. Fixing the mixing parameter of Fock exchange based on the band gap can lead to qualitatively incorrect defect physics in two-dimensional materials. Instead, excellent agreement is achieved with both experiment and many-body perturbation theory within the GW approximation once the mixing parameters are tuned individually for the defect species and the band edges. Here, we show the departure from a unique optimized mixing parameter is inherent to two-dimensional systems as the band edges experience a reduced screening while the localized defects are subject to bulklike screening.

2-dimensional systems↗

NASA NTRS1970

Design of a model following, state variable feedback controller for the X-14 VTOL aircraft

A model-following, state variable feedback controller is designed for the roll axis of the X-14. The approach is to define a criterion on roll axis performance and to find the gradient of this criterion in the space of parameters (the feedback gains) of the controller. The gradient is then used in a conjungate gradient descent sequence to numerically optimize the parameters.

Hasdorff, L.↗

DOE OSTI2015

Analysis, optimization, and implementation of a hybrid DS/FFH spread-spectrum technique for smart grid communications

In recent years, there has been great interest in using hybrid spread-spectrum (HSS) techniques for commercial applications, particularly in the Smart Grid, in addition to their inherent uses in military communications. This is because HSS can accommodate high data rates with high link integrity, even in the presence of significant multipath effects and interfering signals. A highly useful form of this transmission technique for many types of command, control, and sensing applications is the specific code-related combination of standard direct sequence modulation with fast frequency hopping, denoted hybrid DS/FFH, wherein multiple frequency hops occur within a single data-bit time. In this paper, error-probability analyses are performed for a hybrid DS/FFH system over standard Gaussian and fading-type channels, progressively including the effects from wide- and partial-band jamming, multi-user interference, and varying degrees of Rayleigh and Rician fading. In addition, an optimization approach is formulated that minimizes the bit-error performance of a hybrid DS/FFH communication system and solves for the resulting system design parameters. The optimization objective function is non-convex and can be solved by applying the Karush-Kuhn-Tucker conditions. We also present our efforts toward exploring the design, implementation, and evaluation of a hybrid DS/FFH radio transceiver using a single FPGA. Numerical and experimental results are presented under widely varying design parameters to demonstrate the adaptability of the waveform for varied harsh smart grid RF signal environments.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1989

Mathematical optimization of photovoltaic converters for diode lasers

The mathematical optimization of vertical-junction photovoltaic converters for use with diode laser arrays supplying powers up to 1 MW is discussed. Photovoltaic parameters were optimized using a mathematical model. The optimized converters have 500 single junctions connected in series. The efficiency varies from 41 percent for a 0.73-micron diode laser to 46 percent for a 0.83-micron diode laser. The optimum width of the single-junction converter is small, 3.0 microns, in order for the p-n junction to be within a diffusion length of the light-generated carriers. Another critical parameter is the series resistance; the optimum value of 0.001 ohms should be achievable. Another critical parameter is the donor carrier concentration, for which an optimum value of 5 x 10 to the 15th carriers/cu cm has been chosen.

Walker, Gilbert H.↗

DOE OSTI2026

Semi-Analytical Hierarchical Bayesian Inference of Nonlinear Model Structure in Stochastic Dynamics: Applied to Compartmental Models of Infectious Diseases

A Bayesian computational framework for parsimonious inference in stochastic nonlinear dynamical systems is presented. This framework enables the concurrent estimation of system states, time-varying parameters, time-invariant parameters, and the optimal sparsity structure of the model parameters. Because differential equation-based models are often simplified mechanistic or phenomenological representations, robust inference from noisy measurement data requires explicit treatment of model error and uncertainty. Model error and time-varying parameters can be represented as random processes, enabling inference while making minimal assumptions about the underlying sources of discrepancy and variability. Adopting stochastic differential equation representations affords the model significant flexibility, but can also render it susceptible to overfitting during statistical inversion, where the inferred model may track noise rather than the underlying signal. To alleviate the effects of overfitting and to enable the discovery of the optimal sparse representation of the time-invariant parameters, a Bayesian sparse learning algorithm is embedded within the framework. This sparse learning framework adopts an approximate hierarchical Bayesian setting defined by a series of semi-analytical expressions. The model structure inference framework is validated using a stochastic compartmental model for tracking and forecasting active cases of an infectious disease. Compartmental models describe population-level infectious disease dynamics through interactions among population fractions grouped by disease state. Mathematically, such models consist of a system of coupled ordinary differential equations. This example adopts an expressive compartmental model that includes multiple possible interactions between disease states, motivated by early uncertainty surrounding COVID-19 reinfection dynamics and their implications for long-term epidemic forecasting. The sparse learning exercise permits the inference of a priori unknown epidemiological dynamics from simulated public health data, discovering the nested compartmental model that optimizes the trade-off between average data-fit and model complexity. It is shown that inducing sparsity among the model parameters eliminates redundant interactions between compartments, equivalently revealing the optimal coupling structure between differential equations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

High-Speed Friction Stir Welding of AA7075-T6 Sheet: Microstructure, Mechanical Properties, Micro-texture, and Thermal History

Friction-stir-welding (FSW) is a cost-effective and high quality joining process for aluminum alloys (especially heat-treatable allo ys) that has been applied successfully in the aerospace industry. However, the full potential of FSW on more cost-sensitive applications is still limited by the production rate, namely the welding speed of the process. The majority of literature evaluating FSW of aluminum alloys is based on welds made in the range of welding speeds around hundreds of millimeters per minute, and only a handful are at a moderate speed of 1 m/min. In this study we present a microstructural analysis of friction stir welded AA7075-T6 blanks with welding speeds up to 3 m/min. Textures, microstructures, mechanical properties, and weld quality are analyzed using TEM, EBSD, metallographic imaging, and Vickers hardness. Results are coupled with welding parameters to aid in the understanding of the complex material flow and texture gradients within the welds in an effort to optimize welding parameters for high speed processing.

Zhang, Jingyi↗

DOE OSTI2017

Optimization of structural and growth parameters of metamorphic InGaAs photovoltaic converters grown by MOCVD

Metamorphic Ga{sub 0.76}In{sub 0.24}As heterostructures for photovoltaic converters are grown by the MOCVD (metal–organic chemical vapor deposition) technique. It is found that, due to the valence-band offset at the p-In{sub 0.24}Al{sub 0.76}As/p-In{sub 0.24}Ga{sub 0.76}As (wide-gap window/emitter) heterointerface, a potential barrier for holes arises as a result of a low carrier concentration in the wide-gap material. The use of an InAlGaAs solid solution with an Al content lower than 40% makes it possible to raise the hole concentration in the widegap window up ~9 × 10{sup 18} cm{sup –3} and completely remove the potential barrier, thereby reducing the series resistance of the device. The parameters of an GaInAs metamorphic buffer layer with a stepwise In content profile are calculated and its epitaxial growth conditions are optimized, which improves carrier collection from the n-GaInAs base region and provides a quantum efficiency of 83% at a wavelength of 1064 nm. Optimization of the metamorphic heterostructure of the photovoltaic converter results in that its conversion efficiency for laser light with a wavelength of 1064 nm is 38.5%.

36 MATERIALS SCIENCE↗

NASA NTRS2003

Constraints on the Energy Content of the Universe from a Combination of Galaxy Cluster Observables

We demonstrate that constraints on cosmological parameters from the distribution of clusters as a function of redshift (dN/dz) are complementary to accurate angular diameter distance (D(sub A)) measurements to clusters, and their combination significantly tightens constraints on the energy density content of the Universe. The number counts can be obtained from X-ray and/or SZ (Sunyaev-Ze'dovich effect) surveys, and the angular diameter distances can be determined from deep observations of the intra-cluster gas using their thermal bremsstrahlung X-ray emission and the SZ effect. We combine constraints from simulated cluster number counts expected from a 12 deg(sup 2) SZ cluster survey and constraints from simulated angular diameter distance measurements based on the X-ray/SZ method assuming a statistical accuracy of 10% in the angular diameter distance determination of 100 clusters with redshifts less than 1.5. We find that Omega(sub m), can be determined within about 25%, Omega(sub lambda) within 20% and w within 16%. We show that combined dN/dz+(sub lambda) constraints can be used to constrain the different energy densities in the Universe even in the presence of a few percent redshift dependent systematic error in D(sub lambda). We also address the question of how best to select clusters of galaxies for accurate diameter distance determinations. We show that the joint dN/dz+ D(lambda) constraints on cosmological parameters for a fixed target accuracy in the energy density parameters are optimized by selecting clusters with redshift upper cut-offs in the range 0.55 approx. less than 1. Subject headings: cosmological parameters - cosmology: theory - galaxies:clusters: general

Molnar, Sandor M.↗

NASA NTRS2006

Model Predictive Optimal Control of a Time-Delay Distributed-Parameter Systems

This paper presents an optimal control method for a class of distributed-parameter systems governed by first order, quasilinear hyperbolic partial differential equations that arise in many physical systems. Such systems are characterized by time delays since information is transported from one state to another by wave propagation. A general closed-loop hyperbolic transport model is controlled by a boundary control embedded in a periodic boundary condition. The boundary control is subject to a nonlinear differential equation constraint that models actuator dynamics of the system. The hyperbolic equation is thus coupled with the ordinary differential equation via the boundary condition. Optimality of this coupled system is investigated using variational principles to seek an adjoint formulation of the optimal control problem. The results are then applied to implement a model predictive control design for a wind tunnel to eliminate a transport delay effect that causes a poor Mach number regulation.

Nguyen, Nhan↗

NASA NTRS1975

Study to investigate and evaluate means of optimizing the radar function

The investigations for a rendezvous radar system design and an integrated radar/communication system design are presented. Based on these investigations, system block diagrams are given and system parameters are optimized for the noncoherent pulse and coherent pulse Doppler radar modulation types. Both cooperative (transponder) and passive radar operation are examined including the optimization of the corresponding transponder design for the cooperative mode of operation.

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