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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 289 records · Page 16

Calibrating the Classical Hardness of the Quantum Approximate Optimization Algorithm

The trading of fidelity for scale enables approximate classical simulators such as matrix product states (MPSs) to run quantum circuits beyond exact methods. A control parameter, the so-called bond dimension $\mathcal{χ}$ for MPSs, governs the allocated computational resources and the output fidelity. Here, we characterize the fidelity for the quantum approximate optimization algorithm by the expectation value of the cost function that it seeks to minimize and find that it follows a scaling law $\mathscr{F}$(ln $\mathcal{χ}$/N), where N is the number of qubits. With ln $\mathcal{χ}$ amounting to the entanglement that a MPS can encode, we show that the relevant variable for investigating the fidelity is the entanglement per qubit. Importantly, our results calibrate the classical computational power required to achieve the desired fidelity and benchmark the performance of quantum hardware in a realistic setup. For instance, we quantify the hardness of performing better classically than a noisy superconducting quantum processor by readily matching its output to the scaling function. Moreover, we relate the global fidelity to that of individual operations and establish its relationship with $\mathcal{χ}$ and N. We sharpen the requirements for noisy quantum computers to outperform classical techniques at running a quantum optimization algorithm in speed, size, and fidelity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Visualization and Simulation of Carbon Structures with Higher Genus

The Computational Science Initiative (CSI) department at Brookhaven National Laboratory involves varied and interdisciplinary work through out all sciences. In particular, we worked within the realm of computational chemistry through the means of studying carbon nanotori structures via their visualization and simulation. Compounds like graphene and other carbon allotropes,such as the nanotorus, have been in the eye of scientists for several years due to their unique polyhex structures which provide unique topologies and therefore possibly unique material properties. C++ code to generate Cartesian coordinates for an arbitrary torus was utilized to allow the use of molecular editing and modeling programs, such as Avogadro or Visual Molecular Dynamics (VMD) to design multiple genus nanocarbon toroidal structures. Several files were generated that contained multiple genus to them, namely a double torus, triple torus, and quadruple torus, all based off of a single genus carbon nanotorus from previous said code. Bond angle information was then utilized through .report files generated from structures files (.xyz or .cml) to allow for vertices and thereby neighboring atoms to the vertices to be identified. With these identified atoms for the above multiple genus structures, as well as for the C240 buckyball fullerene and carbon nanotorus, we wrote C++ code to generate an adjacency matrix for each respective one. These matrices were then subsequently used to generate eigenvalues and eigenvectors through a Mathmatica function for each structure. Using these values we can study the energies of these systems and thereby its functionalities and properties.

97 MATHEMATICS AND COMPUTING↗

Enhanced spontaneous polarization in double perovskite Bi 2 FeCrO 6 films

Here, we report the pulsed-laser deposition of epitaxial double-perovskite Bi 2 FeCrO 6 (BFCO) films on the (001)-, (110), and (111)-oriented single-crystal SrTiO 3 substrates. All of the BFCO films with various orientations show the $1/21/21/2$ and $3/23/23/2$ superlattice-diffraction peaks. The intensity ratios between the $1/21/21/2$-superlattice and the main 111-diffraction peak can be tailored by simply adjusting the laser repetition rate and substrate temperature, reaching up to 4.4%. However, both optical absorption spectra and magnetic measurements evidence that the strong superlattice peaks are not correlated with the B-site Fe 3+ /Cr 3+ cation ordering. Instead, the epitaxial (111)-oriented Bi 2 FeCrO 6 films show an enhanced remanent polarization of 92 μC/cm 2 at 10 K, much larger than the predicted values by density-functional theory calculations. Positive-up-negative-down (PUND) measurements with a time interval of 10 μs further support these observations. Therefore, our experimental results reveal that the strong superlattice peaks may come from A- or B-site cation shifts along the pseudo-cubic [111] direction, which further enhance the ferroelectric polarization of the BFCO thin films.

36 MATERIALS SCIENCE↗

Heat capacity and thermodynamic functions of partially dehydrated sodium and zinc zeolite A (LTA)

Zeolite A (LTA) is an industrially important zeolite that exhibits sorption-induced framework flexibility, the thermodynamics of which are poorly understood. In this work, we report heat capacity measurements on zinc and sodium zeolite A from 1.8 to 300 K and compare the heat capacity of water in sodium zeolite A with that of water in other zeolites. The heat capacity of zeolitic water varies significantly depending on the hydration level and identity of the host zeolite, and more tightly bound water exhibits strong inflections in its heat capacity curve. This suggests a combination of effects, including differences in water-framework binding strength and hydration-dependent flexibility transitions. We also report fits of the heat capacity data using theoretical functions, and we report values for $C_{P,m}^°$,$Δ_0^TS_m^°$,$Δ_0^TH_m^°$, and $Φ_m^°$ from 0 to 300 K. These results contribute to a systematic thermodynamic understanding of the effects of cation exchange, guest molecule confinement, and sorbate-dependent flexibility transitions in zeolites.

Geochemistry & Geophysics↗

mystic - a brief introduction

The mystic framework enables the solving of difficult optimization problems through three major innovations: (1) plug-and-play component-based optimization algorithms, (2) the ability to dynamically construct and apply generalzed trnasforms, K , where x' = K(x) , and (3) workflows providing asynchronous execution and statefulness. These features, in conjunction with supporting packages pathos , pyina , and klepto , can provide massively-parallel scalable workflows for quickly solving optimization problems in complex nonlinear spaces. mystic can be used to simplify non-convex optimization problems by transforming away nonlinearities through user-built kernel transforms. This tutorial demonstrates using mystic for machine learning with automated dimensional-reduction, using embarrasingly parallel solver ensembles to find an accurate interpolated surrogate for a nonlinear surface, and the determination of worst-case bounds on expectation value of an objective function under uncertainty.

97 MATHEMATICS AND COMPUTING↗

Design and Optimization of Processes for Recovering Rare Earth Elements from End-of-Life Hard Disk Drives

In this poster, we first provide motivation for why rare earth elements as rare earth permanent magnets (REPM) are increasing in demand. We then highlight some of the recent work that has been done by several national labs (National Renewable Energy Laboratory (NREL), Environmental Protection Agency (EPA), Critical Minerals Institute (CMI)) on recycling rare earth elements from end-of-life hard disk drives (EOL). Then, we mention our long-term plan to design a feedstock agnostic process to recover rare earth elements as rare earth oxides from many different EOL products at once. Next, we discuss how we quantified the rare earth elements available for recycling from EOL hard disk drives from consumer desktops and laptops. We then discuss how we used superstructure optimization to design the optimal pathway. The proposed superstructure was modeled as a MILP optimization problem, selecting the net present value as the objective function. Costing data from the literature was used to inform this model whenever possible. However, due to the novelty of this research area, data were often unavailable, thus requiring the generation of flowsheets implemented in Aspen Plus.

Laliwala, Chris↗

Ab-initio molecular dynamics study of eutectic chloride salt: MgCl2–NaCl–KCl

Ionic liquid materials are viable candidates as a heat transfer fluid (HTF) in a wide range of applications, notably within concentrated solar power (CSP) technology and molten salt reactors (MSRs). For next-generation CSP and MSR technologies that strive for higher power generation efficiency, a HTF with wide liquid phase range and energy storage capabilities is crucial. Studies have shown that eutectic chloride salts exhibit thermal stability at high temperatures, high heat storage capacity, and are less expensive than nitrate and carbonate salts. However, the experimental data needed to fully evaluate the potential of eutectic chloride salts as a HTF contender are scarce and entail large uncertainties. Considering the high cost and potential hazards associated with the experimental methods used to determine the properties of ionic liquids, molecular modeling can be used as a viable alternative resource. In this study, the eutectic ternary chloride salt MgCl 2 –NaCl–KCl is modeled using ab-initio molecular dynamics simulations (AIMDs) in the liquid phase. Using the simulated data, the thermophysical and transport properties of eutectic chloride salt can be calculated: density, viscosity, heat capacity, diffusion coefficient, and ionic conductivity. For an initial model validation, experimental pair-distribution function data were obtained from X-ray total scattering techniques and compared to the theoretical pair-distribution function. Additionally, theoretical viscosity values are compared to experimental viscosity values for a similar system. The results provide a starting foundation for a MgCl 2 –NaCl–KCl model that can be extended to predict other fundamental properties.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Finding New Cell Wall Regulatory Genes in Populus trichocarpa Using Multiple Lines of Evidence

Understanding the regulatory network controlling cell wall biosynthesis is of great interest in Populus trichocarpa, both because of its status as a model woody perennial and its importance for lignocellulosic products. We searched for genes with putatively unknown roles in regulating cell wall biosynthesis using an extended network-based Lines of Evidence (LOE) pipeline to combine multiple omics data sets in P. trichocarpa, including gene coexpression, gene comethylation, population level pairwise SNP correlations, and two distinct SNP-metabolite Genome Wide Association Study (GWAS) layers. By incorporating validation, ranking, and filtering approaches we produced a list of nine high priority gene candidates for involvement in the regulation of cell wall biosynthesis. We subsequently performed a detailed investigation of candidate gene GROWTH-REGULATING FACTOR 9 (PtGRF9). To investigate the role of PtGRF9 in regulating cell wall biosynthesis, we assessed the genome-wide connections of PtGRF9 and a paralog across data layers with functional enrichment analyses, predictive transcription factor binding site analysis, and an independent comparison to eQTN data. Our findings indicate that PtGRF9 likely affects the cell wall by directly repressing genes involved in cell wall biosynthesis, such as PtCCoAOMT and PtMYB.41, and indirectly by regulating homeobox genes. Furthermore, evidence suggests that PtGRF9 paralogs may act as transcriptional co-regulators that direct the global energy usage of the plant. Using our extended pipeline, we show multiple lines of evidence implicating the involvement of these genes in cell wall regulatory functions and demonstrate the value of this method for prioritizing candidate genes for experimental validation.

network analysis↗

Design and Optimization of Processes for Recovering Rare Earth Elements from End-of-Life Hard Disk Drives

In this conference paper, we propose a superstructure-based approach to finding the optimal pathways for recovering rare earth elements in their commercialized rare earth oxide form from end-of-life HDDs. The proposed superstructure was modeled as a MILP optimization problem, selecting the net present value as the objective function. Whenever possible, costing data taken from the literature was used to inform this mode. However, due to the novelty of this research area data were often not available thus requiring the generation of flowsheets that were implemented in Aspen Plus. To establish the base case optimal result, projections for the number of EOL HDDs in the U.S. available for recycling and estimates of the projected rare earth oxide prices over the lifetime of the plant were used to inform the model. The model was then expanded to include the recycling of EOL HDDs generated prior to the beginning of plant production (period ranging from 2006 through 2024).

Laliwala, Chris↗

On-line optimization scheme for HVAC demand response

A computer-implemented method of optimizing demand-response (DR) of a heating, ventilation, and air-conditioning (HVAC) system of a building, includes determining (30, 31, 32) a value of an objective function F.sub.ij of a HVAC system for each of a plurality of DR strategies j for each of a plurality of weather patterns i that is a weighted sum of an energy cost of the HVAC system and a thermal comfort loss of the HVAC system, assigning (33, 34, 35, 36) a likelihood score L.sub.i,j to each of a selected subset of near-optimal DR strategies j for each weather pattern i, and selecting (37, 38) those near-optimal DR strategies with large overall likelihood scores L.sub.j to create an optimal strategy pool of DR strategies. An optimal strategy pool can be searched (39) in real-time for an optimal DR strategy for a given weather pattern.

42 ENGINEERING↗

Crystalline Silicon Solar Cells

Most solar cells are fabricated from crystalline or semicrystalline silicon since they are relatively inexpensive starting materials and the resulting solar cells are very efficient. As a result, the optical properties of silicon are extremely important in many aspects of solar cell manufacture, and have been determined by many groups using several techniques. The most reliable values of the optical functions of silicon have been determined using spectroscopic ellipsometry, augmented by optical transmission measurements of the absorption coefficient for wavelengths greater than 700 nm. Obviously, these optical functions depend on the wavelength of light, but they also depend significantly on temperature and morphology. Several thin films are very important to solar cell manufacture, including silicon nitride, silicon dioxide, and aluminum oxide. While the optical properties of these thin films are strong functions of deposition conditions, spectroscopic ellipsometry is ideal for characterizing them. This work will present recent spectroscopic ellipsometry data and optical transmission data from which the optical functions of silicon are obtained. The optical transmission data have been fit from 700 to 1200 nm to a modification of Macfarlane’s et al. formula [Phys. Rev. 111, (1958) 759], resulting in a reduced χ2 of 0.84. This formulation is particularly valuable in that it gives the optical absorption coefficient from 700 to 1200 nm as a function of both wavelength and temperature.

Jellison Jr, Gerald Earle↗

DC to DC electrical transformer

An electrical transformer system using helical electrodes applied to a plasma. Systems and methods transform DC voltages and currents to different DC voltages and currents. Instead of using wires and iron cores similar to known transformers, the present DC to DC transformer system exploits plasma, helical electrodes, an axial magnetic field and radial magnetic field coils, with a control system to specify a radial magnetic field at the edge of a specified magnitude. A DC input voltage is applied, and an output is taken from electrodes at opposite the ends of the central apparatus. The system and apparatus contains a radial magnetic field embedded in the helical electrodes; the secondary current is taken from either solid or split (slotted) electrodes. Methods are disclosed for changing the output voltage and current relative to the input values. The system can function as either a stepup or a stepdown transformer.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Digital Twin Development for Real Time Optimization

In the real-time optimization operation process of the integrated energy system, digital twin (DT) can support operators to find optimal dispatching strategy. In this research, the DT framework interfacing (external) system-level simulation model, RAVEN, and Python-based optimization framework has been developed. Simple demonstration of finding optimal input values minimizing an objective function with the DT framework has been presented.

25 ENERGY STORAGE↗

Recycling Rare Earth Elements from End-of-Life Electric and Hybrid Electric Vehicle Motors

In this paper, we propose a superstructure-based approach to finding the optimal pathways for recovering rare earth elements in their commercialized rare earth oxide form from end-of-life EV and HEV motors. The proposed superstructure was modeled as a MILP optimization problem, selecting the net present value as the objective function. Whenever possible, costing data taken from the literature was used to inform this mode. However, due to the novelty of this research area data were often not available thus requiring the generation of flowsheets that were implemented in Aspen Plus.

Laliwala, Chris↗

An Image-Plane Approach to Gravitational Lens Modeling of Interferometric Data

Strong gravitational lensing acts as a cosmic telescope, enabling the study of the high-redshift universe. Astronomical interferometers, such as the Atacama Large Millimeter/submillimeter Array (ALMA), have provided high-resolution images of strongly lensed sources at millimeter and submillimeter wavelengths. To model the mass and light distributions of lensing and source galaxies from strongly lensed images, strong lens modeling for interferometric observations is conventionally performed in the visibility space, which is computationally expensive. In this paper, we implement an image-plane lens modeling methodology for interferometric dirty images by accounting for noise correlations. We show that the image-plane likelihood function produces accurate model values when tested on simulated ALMA observations with an ensemble of noise realizations. We also apply our technique to ALMA observations of two sources selected from the South Pole Telescope survey, comparing our results with previous visibility-based models. Our model results are consistent with previous models for both parametric and pixelated source-plane reconstructions. We implement this methodology for interferometric lens modeling in the open-source software package lenstronomy.

Zhang, Nan [Illinois U., Urbana (main)] (ORCID:000↗

Alcock-Paczynski Blinding Scheme for the Ly-$α$ Forest Analysis

We present and validate a blinding method for the Lyman-$α$ (Ly$α$) forest analysis based on a modification of the Alcock-Paczynski test. In order to hide the background expansion history, the method employs a geometrical shift of each quasar (QSO) forest in wavelength space, once the quasar continuum has been fitted and the fluctuation field is extracted. The redshift positions for the QSO sample are also changed in a consistent manner. We show that the method remains effective when applied to real data, where contamination from metals and Lyman-$β$ is intrinsically mixed with the Lyman-$α$ forest. This limitation is primarily visible in the 1D correlation function, where other blinding strategies can mitigate the effect. To assess its effectiveness, the prescription is tested against a series of datasets of increasing complexity: from idealized low-noise mocks, to realistic DESI year one synthetic datasets, and finally to data from DESI first data release (DR1), using both the auto (Ly$α\times$Ly$α$) and cross (Ly$α\times$ QSO) correlations. We find that the method robustly shifts the BAO peak position from the 3D correlation functions to the expected value for cosmology changes of around 5% in the matter content, without altering the shape of the posteriors in the model parameters. In conclusion, this catalog-level blinding strategy is a viable method for cosmological inference with the Lyman-$α$ forest, particularly if a cross-analysis with other tracers using the same blinding strategy is pursued.

Perez-Sanchez, G. [Guanajuato U.] (ORCID:000900096↗

A Novel LDPP-MADDPG Approach for Distributed Power Allocation in mmWave Cellular Networks

This paper considers the problem of distributed beam scheduling and power allocation problem in millimeter- Wave (mmWave) cellular networks, in which multiple Base Stations (BSs) operate as individual operators over a shared spectrum. We propose a novel learning-aided approach that integrates the Lyapunov Drift-Plus-Penalty (LDPP) framework and Multi-agent Deep Deterministic Policy Gradient (MADDPG) reinforcement learning algorithms. This offers a powerful approach to learning stable and constraint-aware policies, reaping the joint benefit of both LDPP and MADDPG, in complex multiagent environments. The major challenge for this approach is to integrate these two approaches in a meaningful and effective manner. The key idea to solve this problem is to introduce a novel feature of local observation that incorporates potential negative value of the reward function due to the stochastic constraints introduced by the LDPP framework. Empirical results demonstrate that our proposed scheme outperforms the baseline methods under various conditions.

99 - GENERAL AND MISCELLANEOUS↗