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DOE OSTI2019

Quantum optimal control of multiple weakly interacting molecular rotors in the time-dependent Hartree approximation

In this work we perform quantum optimal control simulations, based on the Time-Dependent Hartree (TDH) approximation, for systems of three to five dipole-dipole coupled OCS rotors. A control electric field is used to steer all of the individual rotors, arranged in chains and regular polygons in a plane, toward either identical or unique objectives. The goal is to explore the utility of the TDH approximation to model the field-induced dynamics of multiple interacting rotors in the weak dipole-dipole coupling regime. A stochastic hill climbing approach is employed to seek an optimal control field that achieves the desired objectives at a specified target time. We first show that multiple rotors in chain and polygon geometries can be identically oriented in the same direction; these cases do not significantly depend on the presence of the dipole-dipole interaction. Additionally, in particular geometrical arrangements, we demonstrate that individual rotors can be uniquely manipulated toward different objectives with the same field. Specifically, it is shown that for a three rotor chain, the two end rotors can be identically oriented in a specific direction while keeping the middle rotor in its ground state, and for an equilateral triangle, two rotors can be identically oriented in a specific direction while the third rotor is oriented in the opposite direction. These multirotor unique objective cases exploit the shape of the field in coordination with dipole-dipole coupling between the rotors. Comparisons to numerically exact calculations, utilizing the TDH-determined fields, are given for all optimal control studies involving systems of three rotors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Multi-delay coherence imaging spectroscopy optimized for ion temperature measurements in the divertor plasma of the Wendelstein 7-X stellarator

A new coherence imaging spectroscopy (CIS) diagnostic optimized to measure the C 2+ impurity ion temperature T i spatial distribution in the divertor plasma of the W7-X stellarator is designed, tested, and validated. Using CIS to obtain T i in the edge of magnetically confined plasmas has historically been challenging because Doppler broadening and Zeeman splitting have comparable effects on the shape of spectral emission lines. To distinguish between these two mechanisms, a novel approach to birefringent crystal design is employed to minimize the diagnostic’s sensitivity to Zeeman splitting. The recently developed pixelated multi-delay CIS approach is also used to obtain four times as much spectral information as traditional CIS approaches. The T i -optimized CIS diagnostic is validated in a long-pulse W7-X plasma by comparison with a high-resolution spectrometer whose sightlines overlap with the CIS field of view. The CIS and spectrometer T i profiles have the same shape and agree to within 10% on average and 25% in the worst case. Images of the T i distribution near the divertor show toroidally elongated bands aligned with the magnetic field, with T i ranging between 10 and 40 eV.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Temperature dependence of the Goos–Hänchen shift in the nonlinear metal-dielectric nanocomposites

In this paper the temperature-dependent Goos–Hänchen (GH) shift of the nonlinear nanocomposites made of the ellipsoidal nonlinear metal nanoparticles and ellipsoidal dielectric nanoparticles is investigated theoretically in the range of the visible wavelengths. We used the effective medium approximation in the quasi-static regime to calculate the effective permittivity of a composite (ε{sub eff}) and the stationary phase method is utilized to investigate the GH shifts. Spectral representation theory has been used to obtain the local electric field in the nonlinear metal nanoparticles. The temperature impact on the GH shift is explained by the temperature-dependent permittivity of nonlinear metal nanoparticles in the range of 300–1200 K. Our numerical analysis revealed that in addition to the magnitude of the GH shift, the lower and upper threshold of the GH bistability as a nonlinear response will be affected by a temperature increment. So that, the width of the bistability, i.e., the difference between the low and high threshold of bistability, can be tuned by temperature. It is important to note that the GH shift can be switched from positive to negative values in high temperatures for a given physical parameters. This effect can open the interesting possibility of optical switching in the considered structures. Moreover, the occurrence of optical bistability as a function of the volume fraction of nanoparticles and depolarization factor (indicating the shape of nanoparticles) are discussed. Finally, the influence of the wavelength and intensity of the incident light on the nonlinear GH shift is presented. Optimizing the results of the present work may be practically utilized in the designing of optical switching-based devices including metal-dielectric nanocomposites.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Impact of electrode porosity architecture on electrochemical performances of 1 mm-thick LiFePO4 binder-free Li-ion electrodes fabricated by Spark Plasma Sintering

Thick electrodes with high active material loadings have been intensively studied over the last couple of decades in pursuit of achieving high energy density systems. To optimize and enhance the electrochemical performance of such electrodes, one has to control the pore morphology by, for example, varying the pore size and shape, and the level of porosity. In the present work, the fabrication of thick binder-free LiFePO4 (LFP) electrodes with two different pore sizes (12 and 20 mu m) and porosities (21 vol% and 44 vol%) using Spark Plasma Sintering (SPS) and templating approach is reported. The well-controlled porous architecture inside the thick electrodes is realized by fine-tuning experimental parameters. The impact of porosity architecture on electrochemical performance is quantified and correlated with the 3D tortuosity values determined from both micro-computed tomography and electrochemical impedance-based experimental methods. Based on the micro-computed tomography data analysis, estimated tortuosity values along X, Y, and Z axes reveal an anisotropic effect perpendicularly to the SPS compression axis (Z-direction). This is particularly profoundly observed in the samples with larger pores (20 mu m). The correlation between morphological properties and the rate capability performance is established indicating that the capacity loss happens mainly due to the Li-ion diffusion limitations.

Cathode material↗

DOE OSTI2025

Assessing the coating implications of slurry formulations in NCMA and LFMP blend cathodes for lithium-ion batteries

This paper investigates the implications of slurry formulations and electrode processing on the performance of lithium-ion battery (LIB) cathodes, focusing on Nickel Cobalt Manganese Aluminum (NCMA) and Lithium Ferro Manganese Phosphate (LFMP) blends. Through a comprehensive examination of electrode processing steps, from material selection to coating application, we elucidate the critical role of processing parameters in shaping electrode morphology and electrochemical behavior. Rheological studies reveal the influence of slurry composition on viscosity and flow behavior, highlighting the importance of achieving optimal rheological properties for uniform coating deposition. Electrochemical characterization, including cyclic voltammetry and rate capability tests, unveils the electrochemical behavior of NCMA, LFMP, and their blend, showcasing the synergistic effects of material blending on battery performance. In conclusion, our findings underscore the intricate relationship between slurry formulation, electrode processing, and LIB performance, offering valuable insights for the design and optimization of high-performance electrode materials for next-generation batteries.

25 ENERGY STORAGE↗

DOE OSTI2026

Constraining hydrodynamic models of inertial confinement fusion implosions using capsule surrogate experiments

We conduct capsule surrogate experiments at the National Ignition Facility to calibrate radiation hydrodynamic simulations to infer hydrodynamic conditions that are not observable in indirect drive ignition implosions. We tune the simulations by applying laser power and cross beam energy transfer (CBET) saturation multipliers to match the observables from capsule surrogate experiments. Shock timing, velocity, and symmetry are measured in liquid D 2 filled Keyhole capsule surrogate experiments and implosion trajectory, stagnation time, and shape time history are measured in in-flight 2D backlit x-ray radiography experiments (“2DConA”) of D 2 gas filled capsule implosions. Calibrated simulations suggest that the N210808 ignition implosion (fusion target gain = 0.7) had a shell mass remaining at stagnation of less than the nominal %5 (3.8%) and resulted in less confinement. For N221204, the shell was made 5.75 μm thicker to trade implosion velocity for increased confinement and resulted in a target gain = 1.5 with a shell mass remaining of 5.7%. Furthermore, a single adjusted model can reproduce all shock timing data as changes are made to shell thickness (79–85 μm) and laser wavelength separation (1.8–4.0 Å). However, for the 2DConA implosions, a 5% variation in the peak power laser multipliers and a 30% variation in late-time CBET between experiments are needed to match the observed stagnation times, in-flight $P_2$ shape, and hot-spot $P_2$ shape. While progress is being made to improve the models in simulations using focused experiments, capsule surrogate experiments will continue to be needed to optimize future ignition designs.

Lasers↗

DOE OSTI2023

EV charging site day-ahead load prediction in a synthetic environment for RL based grid-informed charging

Ensuring grid health in the face of increasing demand for power is an emerging challenge especially due to transportation electrification. A free market approach to influencing electric vehicle (EV) load through grid-informed hourly dynamic pricing is introduced in this work. The setting of charging price is done by a reinforcement learning (RL) agent that learns the complicated dynamics by interacting with a synthetic environment. This synthetic environment is a combination of distribution feeder simulation, EV charger user behavior dynamics, and EV charging simulation. A key module in this synthetic environment involves obtaining the day-ahead charging profile of EV charging stations based on real-world past data. The day-ahead prediction is also useful in other traditional optimizations related to EV charge scheduling. The proposed approach involves using EV charging data from two different past time horizons – one to determine the shape of the daily profile and the other to determine a scaling value to capture actual energy consumption. Real-world charging data over many years from the ACN charging network has been used to demonstrate the ability to predict the day-ahead profile with only charge session data. Both Python and MATLAB have been used for data cleaning, processing, analysis, and prediction.

Suryanarayana, Harish↗

DOE OSTI2018

CONCEPTUAL MODEL FOR HYDROLOGY-BASED GEOMORPHIC EVAPOTRANSPIRATION COVERS FOR RECLAMATION OF MINE LAND

Currently there are about half a million abandoned mine sites in the U.S. and New Mexico has an estimated 15,000. Surface mining imposes severe ecological effects on the land because it not only alters the vegetation, soils, bedrock, and landforms, but also changes the surface hydrology, groundwater, and flow paths that ultimately result in degraded ecology and water quality. Two relatively new methodologies, fluvial geomorphic landform design and evapotranspiration (ET) waste covers, offer solutions to reclaim these sites for long term. GeoFluvTM is a specific geomorphic grading design method that uses natural analogues for post-mining landscapes and uses design input values taken from stable natural landscapes to make a reclamation design that provides hydrological function, supports ecosystem integrity, and is cost-effective, sustainable, and more visually attractive. It has documented the ability to produce surface runoff water quality equal to or better than adjacent undisturbed lands and has been used for disturbed lands, including active and abandoned mine sites. To manage the subsurface hydrology, surface ET covers have been used above landfills, waste sites, and mine lands. ET covers protect the underlying materials against erosion, provide a medium for vegetation growth, store precipitation within the cover, and release the stored water into atmosphere so that the infiltration of precipitation is minimized. A conceptual design study is carried out based on an actual, typical abandoned mine site near Raton, New Mexico, to which common problem conditions at abandoned mine sites are assumed. The purpose of this study is to demonstrate that superior covers can be designed by integrating these two remediation technologies (geomorphic grading and ET cover) as a geomorphic ET (GET) cover. The overall shape of the GET cover can mimic the natural topography of the surrounding area, while the thickness and layering of the cover can be optimized for best vegetation growth and infiltration control. The application of GET cover technology on mine land is expected to substantially improve the reclamation effects by coupling the benefits of the geomorphic cover (drainage reduction, runoff management, vegetation diversity) with the benefits of ET covers (vegetation growth and sustainability, percolation reduction, protection of surface and groundwater).

Tailings, Geotechnical, Water Management, Vegetati↗

DOE OSTI2020

A Replacement Cold Neutron Guide System for HFIR (Conceptual Design Report)

The design of a replacement cold neutron guide system for the High Flux Isotope Reactor (HFIR) is presented. The proposed six-channel design uses the latest technologies and is optimally designed to account for operational and site constraints. These include the design of the cold source and the beam tube, the size and shape of the penetrations in the reactor confinement boundary, and the shape and orientation of the guide hall. The existing user instruments are a macromolecular diffractometer (IMAGINE), an IMAGING station, two small-angle neutron scattering (SANS) instruments (Bio-SANS and GP-SANS), and a cold triple-axis spectrometer (C-TAX). These instruments will all be reinstalled at end-of-guide positions with improved performance, and a position for a new high-performance neutron spin echo instrument will be created. The proposed guide design requires an extension to the guide hall toward the south. The calculated flux gain for a typical experiment is between a factor of 1.3 and 3 for all instruments, with the exception of the C-TAX instrument, which stands to gain a factor of >30 in flux at the sample. The new guide system will also offer additional performance gains, such as an increase in Q-range on Bio-SANS. The stated performance gains do not take into account any potential performance gains resulting from renewal and realignment of the guide system. The design of the guide system in the common sections up to about 25 m from the source is considered to be complete and ready for engineering design, while the designs of the instrument-specific guides are in some cases still a work in progress. The present report describes the current status of those designs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1982

Bearings: Technology and needs

A brief status report on bearing technology and present and near-term future problems that warrant research support is presented. For rolling element bearings a material with improved fracture toughness, life data in the low Lambda region, a comprehensive failure theory verified by life data and incorporated into dynamic analyses, and an improved corrosion resistant alloy are perceived as important needs. For hydrodynamic bearings better definition of cavitation boundaries and pressure distributions for squeeze film dampers, and geometry optimization for minimum power loss in turbulent film bearings are needed. For gas film bearings, foil bearing geometries that form more nearly optimum film shapes for maximum load capacity, and more effective surface protective coatings for high temperature operation are needed.

Anderson, W. J.↗

NASA NTRS1989

Aerodynamics of high-lift, low-aspect-ratio unswept wings

It is presently demonstrated that highly cambered, low aspect ratio airfoil configurations can be neither experimentally nor numerically developed on the basis of two-dimensional methods; the strong dependency of airfoil shape on aspect ratio requires the definition of a planform to be conducted first, in order to serve as input for three-dimensional optimization methods. It is found that even the simplified three-dimensional computational method presently employed can accelerate a multielement-airfoil wing development.

Katz, Joseph↗

NASA NTRS1991

Forming YBa2Cu3O7-x Superconductors On Copper Substrates

Experimental process forms layer of high-critical-temperature ceramic superconductor YBa2Cu3O7-x on surface of copper substrate. Offers possible solution to problem of finishing ceramic superconductors to required final sizes and shapes (difficult problem because these materials brittle and cannot be machined or bent). Further research necessary to evaluate superconducting qualities of surface layers and optimize process.

Mackenzie, J. Devin↗

NASA NTRS1993

Propulsion Systems Panel

Topics addressed are: (1) cryogenic tankage; (2) launch vehicle TPS/insulation; (3) durable passive thermal control devices and/or coatings; (4) development and characterization of processing methods to reduce anisotropy of material properties in Al-Li; (5) durable thermal protection system (TPS); (6) unpressurized Al-Li structures (interstages, thrust structures); (7) near net shape sections; (8) pressurized structures; (9) welding and joining; (10) micrometeoroid and debris hypervelocity shields; (11) state-of-the-art shell buckling structure optimizer program to serve as a rapid design tool; (12) test philosophy; (13) reduced load cycle time; (14) structural analysis methods; (15) optimization of structural criteria; and (16) develop an engineering approach to properly trade material and structural concepts selection, fabrication, facilities, and cost.

Bianca, Carmelo J.↗

NASA NTRS1991

Glass microsphere lubrication

The harsh lunar environment eliminated the consideration of most lubricants used on earth. Considering that the majority of the surface of the moon consists of sand, the elements that make up this mixture were analyzed. According to previous space missions, a large portion of the moon's surface is made up of fine grained crystalline rock, about 0.02 to 0.05 mm in size. These fine grained particles can be divided into four groups: lunar rock fragments, glasses, agglutinates (rock particles, crystals, or glasses), and fragments of meteorite material (rare). Analysis of the soil obtained from the missions has given chemical compositions of its materials. It is about 53 to 63 percent oxygen, 16 to 22 percent silicon, 10 to 16 percent sulfur, 5 to 9 percent aluminum, and has lesser amounts of magnesium, carbon, and sodium. To be self-supporting, the lubricant must utilize one or more of the above elements. Considering that the element must be easy to extract and readily manipulated, silicon or glass was the most logical choice. Being a ceramic, glass has a high strength and excellent resistance to temperature. The glass would also not contaminate the environment as it comes directly from it. If sand entered a bearing lubricated with grease, the lubricant would eventually fail and the shaft would bind, causing damage to the system. In a bearing lubricated with a solid glass lubricant, sand would be ground up and have little effect on the system. The next issue was what shape to form the glass in. Solid glass spheres was the only logical choice. The strength of the glass and its endurance would be optimal in this form. To behave as an effective lubricant, the diameter of the spheres would have to be very small, on the order of hundreds of microns or less. This would allow smaller clearances between the bearing and the shaft, and less material would be needed. The production of glass microspheres was divided into two parts, production and sorting. Production includes the manufacturing of the microspheres, while sorting entails deciphering the good microspheres from the bad ones. Each process is discussed in detail.

Geiger, Michelle↗

NASA NTRS1989

Effect of pulse duty cycle on Inconel 718 laser welds

Crack sensitive Inconel 718 was laser pulse welded using a 3.0 kW CO2 laser. Weld shape, structure, and porosity were recorded as a function of the pulse duty cycle. Within the matrix studied, the welds were found to be optimized at a high (17 ms on, 7 ms off) duty cycle. These welds were superior in appearance and lack of porosity to both low duty cycle and CW welds.

McCay, M. H.↗

NASA NTRS1994

Shape Control of Plates with Piezo Actuators and Collocated Position/Rate Sensors

This paper treats the control problem of shaping the surface deformation of a circular plate using embedded piezo-electric actuator and collocated rate sensors. An explicit Linear Quadratic Gaussian (LQG) optimizer stability augmentation compensator is derived as well as the optimal feed-forward control. Corresponding performance evaluation formulas are also derived.

Balakrishnan, A. V.↗

NASA NTRS1994

Shape Control of Plates with Piezo Actuators and Collocated Position/Rate Sensors

This paper treats the control problem of shaping the surface deformation of a circular plate using embedded piezo-electric actuators and collocated rate sensors. An explicit Linear Quadratic Gaussian (LQG) optimizer stability augmentation compensator is derived as well as the optimal feed-forward control. Corresponding performance evaluation formulas are also derived.

Balakrishnan, A. V.↗

NASA NTRS1997

Atomic, Molecular, and Optical Physics: Optical Excitation Function of H(1s-2p) Produced by electron Impact from Threshold to 1.8 keV

The optical excitation function of prompt Lyman-Alpha radiation, produced by electron impact on atomic hydrogen, has been measured over the extended energy range from threshold to 1.8 keV. Measurements were obtained in a crossed-beams experiment using both magnetically confined and electrostatically focused electrons in collision with atomic hydrogen produced by an intense discharge source. A vacuum-ultraviolet mono- chromator system was used to measure the emitted Lyman-Alpha radiation. The absolute H(1s-2p) electron impact excitation cross section was obtained from the experimental optical excitation function by normalizing to the accepted optical oscillator strength, with corrections for polarization and cascade. Statistical and known systematic uncertainties in our data range from +/- 4% near threshold to +/- 2% at 1.8 keV. Multistate coupling affecting the shape of the excitation function up to 1 keV impact energy is apparent in both the present experimental data and present theoretical results obtained with convergent close- coupling (CCC) theory. This shape function effect leads to an uncertainty in absolute cross sections at the 10% level in the analysis of the experimental data. The derived optimized absolute cross sections are within 7% of the CCC calculations over the 14 eV-1.8 keV range. The present CCC calculations converge on the Bethe- Fano profile for H(1s-2p) excitation at high energy. For this reason agreement with the CCC values to within 3% is achieved in a nonoptimal normalization of the experimental data to the Bethe-Fano profile. The fundamental H(1s-2p) electron impact cross section is thereby determined to an unprecedented accuracy over the 14 eV - 1.8 keV energy range.

James, G. K.↗