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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Design, performance, and cost savings of using GF-PC additively manufactured tooling for stamping of HSS 590 sheet metal

Conventional sheet metal forming tooling in the automotive industry is made up of hardened steel and used for mass-production. Prototype tooling made of metal is durable, but it is only used for a small number of parts despite its high cost, contributing heavily to the vehicle development cost. Additive Manufacturing (AM) offers a low-cost alternative for fabricating tooling suitable for low-volume production. Here, this study investigates the feasibility of using AM polymer composite tooling for the stamping of 1.5mm thickness HSS 590 steel sheets through a two-pronged approach – experimental and numerical analysis. Sheet metal stamping experiments were conducted with glass fiber reinforced polycarbonate (GF-PC) AM polymer tooling and their performance was evaluated based on various metrics such as tool deformation and part accuracy. Finite element simulations of the stamping process were performed, which accurately captured the tool deformations seen in experiments with the use of anisotropic material models. The effective use of simulations in optimizing process parameters to achieve the desired final part geometry is also demonstrated. The GF-PC AM polymer composite tooling was found to be well suited for low volume production applications with potential cost savings.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Design and fabrication of a four-rod radio frequency quadrupole with a variable aperture

Radiofrequency quadrupole (RFQ) linear accelerators with variable aperture cell parameters offer an effective means of accelerating high-intensity ion beams exceeding 100 mA and have been implemented in various RFQ designs. However, in a four-rod RFQ, the use of dielectric perturbation methods to measure the voltage distribution behind the rod electrodes is not applicable when implementing variable aperture geometries, because changes in the rod shape influence the electric field at the location of the perturbation element. Therefore, it was necessary to design the rod profile for each cell such that the electric field distribution behind the rods remains unaffected by changes in the aperture. In this study, we present a method to adjust the voltage distribution by modifying the geometry of the rod electrodes according to each cell's aperture parameters. This design approach enables the integration of variable aperture cells into a four-rod RFQ linac, significantly enhancing the achievable beam current. To ensure uniform capacitance and maintain a constant rod-electrode voltage despite variations in the average aperture radius, we developed a systematic method for shaping the rod electrodes. This method was refined using two-dimensional (2D) and three-dimensional (3D) electromagnetic field simulations to optimize the electrode cross-sectional profiles. The fabricated rod electrodes were then installed in a four-rod RFQ, and the electric field distribution was measured using the perturbation method and tuned by adjusting the base plates. As a result, the measured variation of ±1.1 % confirms that this design methodology can produce a sufficiently uniform voltage distribution for high-current beam acceleration. These results demonstrate the practical feasibility of a variable-aperture four-rod RFQ linac.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Incorporating energy justice and equity objectives in power system models

Ensuring an equitable energy transition requires models and tools that can account for equity and energy justice goals. Power system models (PSMs) are widely used throughout industry, government, and academia to simulate or optimize the operations and planning of current and future electricity systems under different scenarios, parameter assumptions and policy frameworks. These models are important tools that allow users to understand how the power system may evolve under different future conditions, but importantly, they are also used to inform policy implementation and investment decisions across all aspects of the power system. However, existing models seldom include energy justice considerations and therefore energy justice priorities are not reflected in the policies and other decision-making processes that are informed by these models. The purpose of this review is to provide a framework that energy modelers can draw upon to integrate energy justice and equity goals into PSMs. To this end, 99 papers that examine the intersection of energy justice and power system models are summarized and ten core aspects of the power system that can impact energy justice outcomes, and therefore require new modeling approaches, are identified. This review then establishes key current practices, challenges, and opportunities associated with capturing energy justice considerations in power system models across these ten aspects. This review concludes by proposing four key research directions that should be pursued to improve the representation of energy justice and equity in power system modeling. Finally, this review also addresses challenges raised by United Nations Sustainable Development Goal 7, which aims to ensure affordable energy access to everyone and Sustainable Development Goal 13, which aims to take urgent action to address climate change.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Optimized Quantum Phase Estimation for Simulating Electronic States in Various Energy Regimes

While quantum algorithms for simulation exhibit better asymptotic scaling than their classical counterparts, they currently cannot be implemented on real-world devices. Instead, chemists and computer scientists rely on costly classical simulations of these quantum algorithms. In particular, the quantum phase estimation (QPE) algorithm is among several approaches that have attracted much attention in recent years for its genuine quantum character. However, it is memory-intensive to simulate and intractable for moderate system sizes. Herein, this paper discusses the performance and applicability of QPESIM, a new simulation of the QPE algorithm designed to take advantage of modest computational resources. In particular, we demonstrate the versatility of QPESIM in simulating various electronic states by examining the ground and core-level states of H 2 O. For these states, we also discuss the effect of the active-space size on the quality of the calculated energies. For the high-energy core-level states, we demonstrate that new QPE simulations for active spaces defined by 15 active orbitals significantly reduce the errors in core-level excitation energies compared to earlier QPE simulations using smaller active spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction

In this study, we have extended our graphical processing unit (GPU)-accelerated direct configuration interaction program to multiple devices, reducing iteration times for configuration spaces of 165 million determinants to only 3 s using NVIDIA P100 GPUs. Similar improvements in the one- and two-particle reduced density matrix formation allow for fast analytical energy gradients and electronic properties. Our parallel algorithm enables the calculation of arbitrarily large configuration spaces (limited only by available system memory), with iteration times of 13 min for an active space of 18 electrons in 18 orbitals (2.4 billion determinants) using six consumer grade NVIDIA 1080Ti GPUs. These advances enable routine molecular dynamics simulations, geometry optimizations, and absorption spectrum calculations for molecules with large configuration spaces, a task that has heretofore required massive computational effort. In this work, we demonstrate the utility of our program by generating the absorption spectrum for diphenyl acetylene at the floating occupation molecular orbital complete active space configuration interaction level of theory. Lastly, several active spaces were investigated to assess the dependence of spectral features on orbital space dimension.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Coarse-Grained Simulations for the Characterization and Optimization of Hybrid Protein–DNA Nanostructures

We present here the combination of experimental and computational modeling tools for the design and characterization of protein–DNA hybrid nanostructures. Our work incorporates several features in the design of these nanostructures: (1) modeling of the protein–DNA linker identity and length; (2) optimizing the design of protein–DNA cages to account for mechanical stresses; (3) probing the incorporation efficiency of protein–DNA conjugates into DNA nanostructures. The modeling tools were experimentally validated using structural characterization methods like cryo-TEM and AFM. Our method can be used for fitting low-resolution electron density maps when structural insights cannot be deciphered from experiments, as well as enable in-silico validation of nanostructured systems before their experimental realization. Finally, these tools will facilitate the design of complex hybrid protein–DNA nanostructures that seamlessly integrate the two different biomolecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Accelerating manufacturing for biomass conversion via integrated process and bench digitalization: a perspective

We present a perspective for accelerating biomass manufacturing via digitalization. We summarize the challenges for manufacturing and identify areas where digitalization can help. A profound potential in using lignocellulosic biomass and renewable feedstocks, in general, is to produce new molecules and products with unmatched properties that have no analog in traditional refineries. Discovering such performance-advantaged molecules and the paths and processes to make them rapidly and systematically can transform manufacturing practices. Furthermore, we discuss retrosynthetic approaches, text mining, natural language processing, and modern machine learning methods to enable digitalization. Laboratory and multiscale computation automation via active learning are crucial to complement existing literature and expedite discovery and valuable data collection without a human in the loop. Such data can help process simulation and optimization select the most promising processes and molecules according to economic, environmental, and societal metrics. We propose the close integration between bench and process scale models and data to exploit the low dimensionality of the data and transform the manufacturing for renewable feedstocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Spatial coupling of gyrokinetic simulations, a generalized scheme based on first-principles

In this paper, we present a scheme that spatially couples two gyrokinetic codes using first-principles. Coupled equations are presented and a necessary and sufficient condition for ensuring accuracy is derived. This new scheme couples both the field and the particle distribution function. The coupling of the distribution function is only performed once every few time-steps, using a five-dimensional (5D) grid to communicate the distribution function between the two codes. This 5D grid interface enables the coupling of different types of codes and models, such as particle and continuum codes, or delta-f and total-f models. Transferring information from the 5D grid to the marker particle weights is achieved using a new resampling technique. Demonstration of the coupling scheme is shown using two XGC gyrokinetic simulations for both the core and edge. We also apply the coupling scheme to two continuum simulations for a one-dimensional advection–diffusion problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Evaluation of the potential for wake steering for U.S. land-based wind power plants

The wind power plant-wide control strategy known as wake steering involves the misalignment of upstream turbines with the wind direction to deflect wakes away from downstream turbines, increasing net wind plant power production. In this paper, we evaluate the potential of wake steering for U.S. land-based wind power plants. First, we outline a method for simulating and optimizing wake steering control for existing wind plants by combining the flow redirection and induction in steady state wake steering engineering model with the U.S. Wind Turbine Database and Wind Integration National Dataset Toolkit wind resource dataset. Next, to better understand the potential benefits of wake steering beyond those for existing wind plants, we evaluate the relative impacts of turbine specific power, turbine spacing, and mean wind speed on energy gain and levelized cost of energy (LCOE) using a model land-based wind power plant. For a subset of 60 existing wind plants, assuming a constant turbulence intensity of 8%, wake steering was found to yield an average annual energy production (AEP) gain of 0.80%, equivalent to recovering 13.85% of baseline wake losses. Further, we present a linear approximation between baseline wake losses and AEP gains that can be used to estimate wake steering gains for other wind power plants. Highlighting additional benefits of wake steering, for the model wind power plant we found that energy gains from wake steering enabled an approximate 30% reduction in turbine spacing while keeping LCOE constant.

17 WIND ENERGY↗
DOE OSTI2021

Absorption of relativistic multi-picosecond laser pulses in wire arrays

We study the interaction of intense multi-picosecond laser pulses with arrays of carbon wires attached to solid substrates. Here, we find that laser absorption in wire arrays resembles that in flat targets with very large uniform plasma density gradients. Performing two-dimensional particle-in-cell simulations, we optimize target parameters like wire thickness and -distance for energy absorption of a 2picosecond laser pulse with a large focal spot; this has implications for x-ray- and charged particle source development.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Electron cyclotron emission detection of neoclassical tearing modes for control for ITER

Successful operation of ITER requires control of magnetic instabilities including neoclassical tearing modes (NTMs) that can degrade confinement and lead to disruption. Low latency detection by electron cyclotron emission (ECE) diagnostics has been demonstrated in a few current experiments. Using a synthetic diagnostic, we demonstrate low latency NTM detection for ITER with plasmas described by ITER IMAS database scenarios and with realistic limitations imposed on the instrumentation by these high temperature scenarios. 2/1 NTMs are detected 430 ms after magnetic island seeding and before island locking. The radiometer configuration was optimized using simulation, and the smallest detectable island size was explored. Island sizes of ∼3 cm are detectable at the 2/1 surface. The simulated signals incorporate recent physics models for island growth and rotation, which show early locking and continued island growth after locking and before disruption. This work determines limits for ITER ECE spatial resolution imposed by relativistic broadening of channels, which informs hardware design. Real-time detection is demonstrated in hardware that is required by ITER, including on an NI PXI-7853R FPGA system. Development of a synthetic diagnostic and details of the hardware will be discussed.

Cyclotron radiation↗
DOE OSTI2022

SBbadger: biochemical reaction networks with definable degree distributions

Abstract Motivation An essential step in developing computational tools for the inference, optimization and simulation of biochemical reaction networks is gauging tool performance against earlier efforts using an appropriate set of benchmarks. General strategies for the assembly of benchmark models include collection from the literature, creation via subnetwork extraction and de novo generation. However, with respect to biochemical reaction networks, these approaches and their associated tools are either poorly suited to generate models that reflect the wide range of properties found in natural biochemical networks or to do so in numbers that enable rigorous statistical analysis. Results In this work, we present SBbadger, a python-based software tool for the generation of synthetic biochemical reaction or metabolic networks with user-defined degree distributions, multiple available kinetic formalisms and a host of other definable properties. SBbadger thus enables the creation of benchmark model sets that reflect properties of biological systems and generate the kinetics and model structures typically targeted by computational analysis and inference software. Here, we detail the computational and algorithmic workflow of SBbadger, demonstrate its performance under various settings, provide sample outputs and compare it to currently available biochemical reaction network generation software. Availability and implementation SBbadger is implemented in Python and is freely available at https://github.com/sys-bio/SBbadger and via PyPI at https://pypi.org/project/SBbadger/. Documentation can be found at https://SBbadger.readthedocs.io. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Super-Resolution Ptychography with Small Segmented Detectors

To overcome the spatial resolution limit set by aperture-limited diffraction in traditional scanning transmission electron microscopy, microscopists have developed ptychography enabled by iterative phase retrieval algorithms and high-dynamic-range pixel array detectors. Current detector designs are limited by the data rate off chip, so a high-pixel-count detector has a proportionally lower frame rate than the few-segment detectors used for differential phase contrast (DPC) imaging. This slower acquisition speed leads to heightened vulnerability to scan noise, drift, and potential sample damage. This creates opportunities for repurposing fast segmented detectors for ptychography by trading a reduction in reciprocal space pixels for an increase in real space pixels. Here, we explore a strategy of oversampling in real space and instead apply detector pixel upsampling during the reconstruction process. Further, we demonstrate the viability of achieving super-resolution ptychography on thin objects using only 2 × 2 detector pixels, surpassing the resolution of integrated DPC (iDPC) imaging. With optimization using simulated datasets and experiments on MoTe 2 /WSe 2 bilayer moiré superlattices, we achieved super-resolution ptychography reconstructions under rapid acquisition conditions (37.5 pA, 1 μs dwell time), yielding over 50% improvements in contrast and information limit compared to annular dark field and iDPC imaging on the same detectors.

2D materials↗
DOE OSTI2020

Optimal Control for the Quantum Simulation of Nuclear Dynamics

We propose a method for enacting the unitary time propagation of two interacting neutrons at leading order of chiral effective-field theory by efficiently encoding the nuclear dynamics into a single multilevel quantum device. The emulated output of the quantum simulation shows that, by applying a single gate that draws on the underlying characteristics of the device, it is possible to observe multiple cycles of the nuclear dynamics before the onset of decoherence. Owing to the signal's longevity, we can then extract spectroscopic properties of the simulated nuclear system. This allows us to validate the encoding of the nuclear Hamiltonian and the robustness of the simulation in the presence of quantum-hardware noise by comparing the extracted spectroscopic information to exact calculations. This work paves the way for transformative calculations of the dynamical properties of nuclei on near-term quantum devices.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Prehydrodynamic evolution in large and small systems

We extend our previous investigation of the effects of prehydrodynamic evolution on final-state observables in heavy-ion collisions [38] to smaller systems. We use a state-of-the-art hybrid model for the numerical simulations with optimal parameters obtained from a previous Bayesian study. By studying p–Pb collisions, we find that the effects due to the assumption of a conformal evolution in the prehydrodynamical stage are even more important in small systems. We also show that this effect depends on the time duration of the pre-equilibrium stage, which is further enhanced in small systems. Finally, we show that the recent proposal of a free-streaming with subluminal velocity for the pre-equilibrium stage, thus effectively breaking conformal invariance, can alleviate the contamination of final-state observables. Furthermore, our study further reinforces the need for moving beyond conformal approaches in pre-equilibrium dynamics modeling, especially when extracting transport coefficients from hybrid models in the high-precision era of heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗