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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Qutrit circuits and algebraic relations: A pathway to efficient spin-1 Hamiltonian simulation

Quantum information processing has witnessed significant advancements through the application of qubit-based techniques within universal gate sets. Recently, exploration beyond the qubit paradigm to d -dimensional quantum units or qudits has opened new avenues for improving computational efficiency. This paper delves into the qudit-based approach, particularly addressing the challenges presented in the high-fidelity implementation of qudit-based circuits due to increased complexity. As an innovative approach towards enhancing qudit circuit fidelity, we explore algebraic relations, such as the Yang-Baxter-like turnover equation, which may enable circuit compression and optimization. The paper introduces the turnover relation for the three-qutrit time propagator and its potential use in reducing circuit depth. We further investigate whether this relation can be generalized for higher-dimensional quantum circuits, including a focused study on the one-dimensional spin-1 Heisenberg model. Our paper outlines both rigorous and numerically efficient approaches to potentially achieve this generalization, providing a foundation for further explorations in the field of qudit-based quantum computing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Understanding Quantum Control Processor Capabilities and Limitations through Circuit Characterization

Continuing the scaling of quantum computers hinges on building classical control hardware pipelines that are scalable, extensible, and provide real time response. The instruction set architecture (ISA) of the control processor provides functional abstractions that map high-level semantics of quantum programming languages to low-level pulse generation by hardware. Here, we provide a methodology to quantitatively assess the effectiveness of the ISA to encode quantum circuits for intermediate-scale quantum devices with O(10 2 ) qubits. The characterization model that we define reflects performance, the ability to meet timing constraint implications, scalability for future quantum chips, and other important considerations making them useful guides for future designs. Using our methodology, we propose scalar (QUASAR) and vector (qV) quantum ISAs as extensions and compare them with other ISAs in metrics such as circuit encoding efficiency, the ability to meet real-time gate cycle requirements of quantum chips, and the ability to scale to more qubits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Coarse-Graining Conformational Dynamics with Multidimensional Generalized Langevin Equation: How, When, and Why

A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained (CG) conformational dynamics. Constrained by the fluctuation–dissipation theorem, the approach can build CG models in dynamical consistency (DC) with all-atom molecular dynamics. Here, we also propose practical criteria for AIGLE to enforce long-term DC. Case studies of a toy polymer, with 20 CG sites, and the alanine dipeptide, with two dihedral angles, elucidate why one should adopt AIGLE or its Markovian limit for modeling CG conformational dynamics in practice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Fault Tolerant Decoding of QLDPC-GKP Codes with Circuit Level Soft Information

Concatenated bosonic-stabilizer codes have recently gained prominence as promising candidates for achieving low-overhead fault-tolerant quantum computing in the long term. In such systems, analog information obtained from the syndrome measurements of an inner bosonic code is used to inform decoding for an outer code layer consisting of a discrete-variable stabilizer code such as a surface code. The use of Quantum Low-Density Parity Check (QLDPC) codes as an outer code is of particular interest due to the significantly higher encoding rates offered by these code families, leading to a further reduction in overhead for large-scale quantum computing. Recent works have investigated the performance of QLDPC-GKP codes in detail, and the use of analog information from the inner code significantly boosts decoder performance. However, the noise models assumed in these works are typically limited to depolarizing or phenomenological noise. In this paper, we investigate the performance of QLDPC-GKP concatenated codes under circuit-level noise, based on a model introduced by Noh et al. in the context of the surface-GKP code. To demonstrate the performance boost from analog information, we investigate three scenarios: (a) decoding without soft information, (b) decoding with precomputed error probabilities but without real-time soft information, and (c) decoding with real-time soft information obtained from round-to-round decoding of the inner GKP code. Results show minimal improvement between (a) and (b), but a significant boost in (c), indicating that real-time soft information is critical for concatenated decoding under circuit-level noise. We also study the effect of measurement schedules with varying depths and show that using a schedule with minimum depth is essential for obtaining reliable soft information from the inner code.

Borah, Shantom K. [Arizona U. (main)]↗
DOE OSTI2023

Measurement-induced entanglement phase transitions in variational quantum circuits

Variational quantum algorithms (VQAs), which classically optimize a parametrized quantum circuit to solve a computational task, promise to advance our understanding of quantum many-body systems and improve machine learning algorithms using near-term quantum computers. Prominent challenges associated with this family of quantum-classical hybrid algorithms are the control of quantum entanglement and quantum gradients linked to their classical optimization. Known as the barren plateau phenomenon, these quantum gradients may rapidly vanish in the presence of volume-law entanglement growth, which poses a serious obstacle to the practical utility of VQAs. Inspired by recent studies of measurement-induced entanglement transition in random circuits, we investigate the entanglement transition in variational quantum circuits endowed with intermediate projective measurements. Considering the Hamiltonian Variational Ansatz (HVA) for the XXZ model and the Hardware Efficient Ansatz (HEA), we observe a measurement-induced entanglement transition from volume-law to area-law with increasing measurement rate. Moreover, we provide evidence that the transition belongs to the same universality class of random unitary circuits. Importantly, the transition coincides with a “landscape transition” from severe to mild/no barren plateaus in the classical optimization. Our work may provide an avenue for improving the trainability of quantum circuits by incorporating intermediate measurement protocols in currently available quantum hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Z 3 Parafermion in the Double Charge Kondo Model

Quantum impurity models with frustrated Kondo interactions can support quantum critical points with fractionalized excitations. Recent experiments [arXiv:2108.12691] on a circuit containing two coupled metal-semiconductor islands exhibit transport signatures of such a critical point. Here we show using bosonization that the double charge-Kondo model describing the device can be mapped in the Toulouse limit to a sine-Gordon model. Its Bethe-ansatz solution shows that a Z 3 parafermion emerges at the critical point, characterized by a fractional $\frac{1}{2}$ln(3) residual entropy, and scattering fractional charges e/3. Finally, we also present full numerical renormalization group calculations for the model and show that the predicted behavior of conductance is consistent with experimental results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Counter Data Paucity through Adversarial Invariance Encoding: A Case Study on Modeling Battery Thermal Runaway

Lithium-ion batteries, widely used for their durability and high energy storage, face the risk of internal short circuits leading to catastrophic thermal runaway events. These events, triggered by external stimuli like mechanical loads, pose safety concerns in applications such as electric vehicles. Detecting and understanding thermal runaway events is crucial, but physics-driven models struggle to explain the non-linear evolution of battery temperature during these events, considering factors like material composition and state-of-charge. Due to the rarity of these events and the cost of data collection, we propose a deep learning (DL) model to predict battery temperature responses during thermal runaway. The challenge lies in the scarcity of data, making traditional DL models prone to overfitting and learning low-quality representations of the complex process.Our approach introduces a novel few-shot architecture that incorporates an adversarially governed invariant encoding process. This architecture aims to distill "invariant" relationships by addressing distributional shifts in data across various battery properties, facilitating the detection of thermal runaway events. Specifically, our results demonstrate that deep learning models conditioned on these "invariant" representations outperform state-of-the-art baselines, achieving a remarkable 96.8% performance improvement in terms of the popular metric MAPE. This framework presents a promising direction for enhancing battery safety modeling, particularly in the context of rare and complex events like thermal runaway. Our code and code and dataset used for the paper are public1.

Tabassum, Anika [ORNL] (ORCID:0000000254600955)↗
DOE OSTI2023

Multi-Sourced Collaboration for the Production and Refining of Rare Elements and Critical Metals (Final Technical Report)

The project objective was to develop a feasible and cost-effective method for recovering rare earth elements (REEs) and critical materials (CMs) from coal and coal byproducts, resulting in high-purity individually separated REEs and CMs. The targeted REEs included Y, Pr, Nd, Gd, Dy, and Sm, with a purity of over 99.5%, while the CMs included Co, Mn, Ga, Sr, Li, Ni, Zn, and Ge, with a purity of over 90%. The project aimed to design a prototype facility capable of producing 1-3 tonnes/day of high-purity REO mixes. The work was divided into four designated circuits: 1) REE extraction and concentration, 2) REE separation and purification, 3) RE metal production, and 4) CM production. To achieve these goals, the project involved 11 tasks, including technology reviews, research, process flow diagram development, mass balance estimation, and preliminary technical-economic analysis. The project team included researchers from the University of Kentucky, University of Alabama and Virginia Tech as well as process specialists from Argonne National Laboratory. MP Materials provided technical support regarding rare earth markets and processing while Alliance Coal performed resource assessment. The project included a market analysis for Nd/Pr, Tb, Dy, Gd, Y, Co, Mn, Li, Sr, Ga, Ni, Zn, and Ge. These analyses provided insights into the supply and demand trends as well as historic and future projections of market price relative to purity requirements for these elements. Two coal resources were selected for the project: the West Kentucky No. 13 (Baker) Seam and an undisclosed lignite resource in the Illinois coal basin. The estimated quantities of REEs in these resources were calculated based on production samples and drilling data. It was estimated that there is adequate supply for an operation producing one metric ton daily of higher purity mixed rare earth oxides (MREO) for approximately 20 years at a site located in western Kentucky. In Circuit 1, project data was obtained from a pilot heap leach and REE concentration facility. It was concluded that the existing circuit, which generated a MREO concentrate, two types of CM mixed products, and Li- and Sr-containing waters, would be suitable feed for circuits 2-4. Data from the first-of-its-kind coal coarse refuse heap leach pilot pad played a crucial role in estimating reliable elemental concentrations of the pregnant leaching solution (PLS). The average total REE concentration in the PLS was found to be 28.6 ppm. In Circuit 2, several concepts were explored including a novel process referred to as solvent-assisted chromatography (SAC). This concept involved a novel columnar reactor that incorporated multiple mixer/settlers, thereby enabling the operation of counter-flowing aqueous and organic phases. Unfortunately, due to project time constraints, a complete fundamental modeling analysis could not be completed to fully evaluate the technology. Molten salt electrowinning was considered as an alternative for circuit 3 following circuit 2 purification circuit utilizing the novel SAC process. A mass and energy balance of Nd reduction to metal in a fluoride containing molten salt electrolyte was conducted. Comparisons were made with the current state of Asian molten salt electrorefining, and potential improvements in siphoning rare earth metals (REM) from the reactor were presented. A cost estimate was performed for the production of 1 tonne per day, which yielded a total of $2.29 million for the nine electrowinning (EW) cells required. The selected option for circuits 2 and 3 was a plasma distillation process, which initially separates rare earth elements (REEs) from other elements. This is followed by selective electrowinning in various ionic liquids. The selection was made on the basis of thermodynamic modeling and experimental data previously published by a project partner. The combination offers an innovative approach to integrated refining and RE metal production. For Circuit 4, an extensive literature review was conducted for the processing of the CMs. The ultimate decision was to utilize a combined plasma and ionic liquid process as well to produce individual high-purity concentrates of Zn, Ni, Co, Mn, and Mg. A separate flowsheet for Li and Sr was recommended, which would yield carbonates of these elements. Due to the lack of suitable experimental data at this time, a process recommendation could not be provided but several methods have been proposed for consideration. Lastly, a techno-economic analysis (TEA) was conducted to assess the effectiveness of the proposed process for further investigation. The TEA results revealed a capital expense (CapEx) of $737 million and an annual operational expense (OpEx) of $220 million. Due to the selected elements, the hypothetical heap leach pad can produce 1 metric tonne per day of REO equivalent, but a conscious decision was made to only treat targeted REEs, resulting in the production of 0.4 metric tonne of REM. An estimated annual revenue of $90.87 million was projected based on standard market pricing information provided by the funding agency. During the TEA, ten different modules were evaluated for costing purposes. The precipitation circuit was identified as the largest single operational expense, followed by the Mg/Mn process due to the amount of treated metal. In terms of capital expenditures, the heap leach process incurred the highest cost, followed by the Mg/Mn process. The scalability of the plasma process is a crucial consideration since the reactors cannot be scaled beyond the largest demonstrated size due to their reliance on surface area of the slag and vapor phase. The purity estimate for the REEs are generally 98%±2% to produce a metal. The purity level being lower than the project objective was due to the lack of specific experimental data needed to tighten the tolerance of the estimates. Based on literature and previous experience, the CMs are estimated as follows; Ga (95%+, metal), Sr (95%+, carbonate), Li (95%+, carbonate), Ni (98%±2%, metal), Zn (95%+, metal sponge), Ge (95%+, metal), Co (98%±2%, metal), and Mn (98%±2%, metal).

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Development of a dynamical model and energy analysis for wheel loader

The objective of this paper is to develop a fully integrated model for the wheel loader, including the subsystem dynamics of the engine, drivetrain, working circuit, steering circuit, and vehicle. It leads to a high-order strongly nonlinear system, and all state variables are coupled together to form a Multi-Input and Multi-Output (MIMO) system. A control architecture is proposed to decouple the MIMO system into several Single-Input and Single-Output (SISO) systems. Here, a tracking problem has been formulated to validate this fully integrated model with the field test data. The accuracy of the model is verified by the 2.3% difference between the measured and simulated fuel consumption. Meanwhile, an energy distribution analysis is conducted to reveal the energy consumption and energy loss of each portion of the wheel loader. Such a model can be used to plan the working pattern, guide the driving habits of human operators, or refine the underlying architecture, leading to the ultimate goal of reducing total fuel consumption and improving productivity.

42 ENGINEERING↗
DOE OSTI2024

Assessing electrogenetic activation via a network model of biological signal propagation

Introduction: Molecular communication is the transfer of information encoded by molecular structure and activity. We examine molecular communication within bacterial consortia as cells with diverse biosynthetic capabilities can be assembled for enhanced function. Their coordination, both in terms of engineered genetic circuits within individual cells as well as their population-scale functions, is needed to ensure robust performance. We have suggested that “electrogenetics,” the use of electronics to activate specific genetic circuits, is a means by which electronic devices can mediate molecular communication, ultimately enabling programmable control. Methods: Here, we have developed a graphical network model for dynamically assessing electronic and molecular signal propagation schemes wherein nodes represent individual cells, and their edges represent communication channels by which signaling molecules are transferred. We utilize graph properties such as edge dynamics and graph topology to interrogate the signaling dynamics of specific engineered bacterial consortia. Results: We were able to recapitulate previous experimental systems with our model. In addition, we found that networks with more distinct subpopulations (high network modularity) propagated signals more slowly than randomized networks, while strategic arrangement of subpopulations with respect to the inducer source (an electrode) can increase signal output and outperform otherwise homogeneous networks. Discussion: We developed this model to better understand our previous experimental results, but also to enable future designs wherein subpopulation composition, genetic circuits, and spatial configurations can be varied to tune performance. We suggest that this work may provide insight into the signaling which occurs in synthetically assembled systems as well as native microbial communities.

Chun, Kayla↗
DOE OSTI2023

Spark Channel Dynamics of Electrostatic Discharges (Rev. 1) [Slides]

To model spark discharges, this work implemented, verified, and validated: 1-D radial conservative Lagrangian hydrodynamic scheme (with heat conduction); Eddington/P1 radiative transfer approximation, time-implicit scheme; RLC circuit solver, time-implicit scheme (adaptable to other circuit types). Novel analytics EOS fit for air up to temperatures of ~150,000 K. Novel "seed" electron concept to initialize finite conductivity in spark without pre-heating the air in the channel, as typically used in spark modeling literature. Reasonable, if conservative (from an engineering viewpoint), agreement with experimental data for indirect (circuit) and direct (interferometry) measurements of spark. Many potential avenues of future work: Two-temperature dryodynamics (requires two-temperature EOS development); 2-D axisymmetric geometry for axial (z) variation, modeling delectric electrodes; Kinetic equations for time-dependent charged species populations.

42 ENGINEERING↗
DOE OSTI2023

Constructing Neural Network Based Models for Simulating Dynamical Systems

Dynamical systems see widespread use in natural sciences like physics, biology, and chemistry, as well as engineering disciplines such as circuit analysis, computational fluid dynamics, and control. For simple systems, the differential equations governing the dynamics can be derived by applying fundamental physical laws. However, for more complex systems, this approach becomes exceedingly difficult. Data-driven modeling is an alternative paradigm that seeks to learn an approximation of the dynamics of a system using observations of the true system. In recent years, there has been an increased interest in applying data-driven modeling techniques to solve a wide range of problems in physics and engineering. Here this article provides a survey of the different ways to construct models of dynamical systems using neural networks. In addition to the basic overview, we review the related literature and outline the most significant challenges from numerical simulations that this modeling paradigm must overcome. Based on the reviewed literature and identified challenges, we provide a discussion on promising research areas.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

The Sensitivity Analysis of Coil Misalignment for a 200-kW Dynamic Wireless Power Transfer System with an LCC-S and LCC-P Compensation

The dynamic wireless power transfer systems may reduce the battery size of electric vehicles while maintaining the travel range. Similar to the stationary wireless power transfer systems, the compensation networks are desired in dynamic wireless charging systems at the primary and secondary sides to reduce the reactive power requirement from the source and improve the efficiency. Consequently, it is essential to understand the behavior of the compensation networks, especially the sensitivity to misalignments. This paper presents a sensitivity analysis of LCC-S and LCC-P compensation networks for a 200-kW power transfer with variations in the coupling coefficient due to the electric vehicle travel and misalignments between the pads. The sensitivity study combines the electromagnetic finite element analysis and circuit analysis to determine the impact of misalignments on the wireless power transfer system characteristics. The theoretical analysis is verified by conducting circuit simulations at discrete points to verify the accuracy of the mathematical model.

Kavimandan, Utkarsh↗
DOE OSTI2020

The Critical Role of AlInP Window Design in III–V Rear-Emitter Solar Cells

This article highlights the critical role of window design on short circuit carrier collection in rear-emitter solar cells, as demonstrated through modeling and experiment using metamorphic GaAs y P 1-y . Ultimately, if the window design is not carefully considered, surface depletion caused by Fermi level pinning at the window/air interface can extend into regions of active collection resulting in a large increase in effective window/base interface recombination velocity. This was experimentally shown here to result in a potential AM1.5G photocurrent loss of 8.1 mA/cm 2 , or nearly 50%, based on integrated internal quantum efficiency (IQE). Associated IQE modeling and curve fitting indicate that the effective IRV at the GaAs 0.75 P 0.25 /Al 0.64 In 0.36 P interface is increased by multiple orders of magnitude when the window is not sufficiently thick or doped to fully contain the surface depletion to within the window layer. Calculations of the surface depletion depth as a function of doping and the surface Fermi pinning energy level provides insight into the fundamental limits of window thickness. As a result, this allows the estimation of the Al 0.64 In 0.36 P surface pinning level to be at least 1.25 eV below the conduction band edge, or in the bottom half of the bandgap.

14 SOLAR ENERGY↗
DOE OSTI2023

Large-Signal Stability of Phase-Balanced Equilibria in Single-Phase Grid-Forming Inverter Systems

This article explores the setup where large numbers of single-phase grid-forming inverters with droop control across distribution networks self-organize into a stable and balanced system with 120° phase offsets across aggregates in the absence of balanced three-phase generating resources or external communication. A suite of circuit- and system-theoretic notions are leveraged to derive a dynamical model for phase-angle differences across aggregates of inverters connected in the three phases. Focusing on this model, large-signal stability is established and the region of attraction of the phase-balanced equilibria is determined with the aid of a Lyapunov function. Experimental validation for a bench-top prototype network is included to support the analytical developments. Altogether, the effort supports the vision of facilitating balanced operation of distribution networks with grid-forming inverters during service disruptions at the bulk transmission network.

Droop control↗
DOE OSTI2022

Measurement and Simulation of the Magnetic Fields from a 555 Timer Integrated Circuit Using a Quantum Diamond Microscope and Finite-Element Analysis

Quantum diamond microscope (QDM) magnetic field imaging is an emerging interrogation and diagnostic technique for integrated circuits (ICs). To date, the ICs measured with a QDM have been either too complex for us to predict the expected magnetic fields and benchmark the QDM performance or too simple to be relevant to the IC community. In this paper, we establish a 555 timer IC as a “model system” to optimize QDM measurement implementation, benchmark performance, and assess IC device functionality. To validate the magnetic field images taken with a QDM, we use a spice electronic circuit simulator and finite-element analysis (FEA) to model the magnetic fields from the 555 die for two functional states. Furthermore, we compare the advantages and the results of three IC-diamond measurement methods, confirm that the measured and simulated magnetic images are consistent, identify the magnetic signatures of current paths within the device, and discuss using this model system to advance QDM magnetic imaging as an IC diagnostic tool.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Modeling and Harmonic Stability of MMC-HVDC With Passive Circulating Current Filters

A modular multilevel converter (MMC) is an emerging converter technology widely used in wind power applications using high-voltage direct current (HVDC) transmission, and it has been largely investigated in medium-voltage solar harvesting as well as electric motor drives. Different from studies dealing with active circulating current control loops, this paper focuses on impedance modeling and harmonic stability studies for MMCs with passive circulating current filters (PCCFs). A power stage circuit including a PCCF is transformed and remodeled to obtain small-signal formulations. This transformation leads to additional high-order matrix computing complexity due to the added impedance subnetwork matrix from the PCCF as well as relevant crossed-frequency impacts. To simplify the computational burden, the proposed model aims to solve one arm equation instead of all six MMC arm equations. To achieve this result, additional challenges occur when the MMC is connected to a renewable energy source instead of the grid voltage, where low-level zero-sequence components might exist in the neutral point of three phases, especially in the case of no integrated advanced modular voltage balancing control, which prevents computational simplification. To overcome this challenge, further impedance matrix adjustments are conducted in this paper to theoretically suppress the impact of zero-sequence harmonics when obtaining small-signal impedance, taking into account the frequency coupling effect. Finally, simulations are carried out to validate the developed impedance model under different operating scenarios. Harmonic stability case studies of MMCs with PCCFs connected to renewable energy current sources are also presented, where frequency-domain stability analyses based on Bode diagrams are compared to time-domain simulation waveforms and FFTs, which validate the effectiveness of the proposed impedance model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Quantum utility in simulating the real-time dynamics of the Fermi–Hubbard model using superconducting quantum computers

The Fermi–Hubbard model is a fundamental model in condensed matter physics that describes strongly correlated electrons. On the other hand, quantum computers are emerging as powerful tools for exploring the complex dynamics of these quantum many-body systems. In this work, we demonstrate the quantum simulation of the one-dimensional Fermi–Hubbard model using IBM's superconducting quantum computers, employing over 100 qubits. We introduce a first-order Trotterization scheme and extend it to an optimized second-order Trotterization for the time evolution in the Fermi–Hubbard model, specifically tailored for the limited qubit connectivity of quantum architectures, such as IBM's platforms. Notably, both Trotterization approaches are scalable and maintain a constant circuit depth at each Trotter step, regardless of the qubit count, enabling us to precisely investigate the relaxation dynamics in the Fermi–Hubbard model by measuring the expectation value of the Néel observable (staggered magnetization) for time-evolved quantum states. Lastly, our successful measurement of expectation values in such large-scale quantum many-body systems, especially at longer time scales with larger entanglement, highlights the quantum utility of superconducting quantum platforms over conventional classical approximation methods.

97 MATHEMATICS AND COMPUTING↗