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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 739 records · Page 41

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials

Confluence of extreme-scale quantum dynamics simulations (i.e. quantum@scale) and cutting-edge x-ray free-electron laser experiments are revolutionizing materials science. An archetypal example is the exciting concept of using picosecond light pulses to control emergent material properties on demand in atomically-thin layered materials. This paper describes efforts to scale our quantum molecular dynamics engine toward the United States' first exaflop/s computer, under an Aurora Early Science Program project named "Metascalable layered material genome". Key algorithmic and computing techniques incorporated are: (1) globally-scalable and locally-fast solvers within a linear-scaling divide-conquer-recombine algorithmic framework; (2) algebraic `BLASification' of computational kernels; and (3) data alignment and loop restructuring, along with register and cache blocking, for enhanced vectorization and efficient memory access. The resulting weak-scaling parallel efficiency was 0.93 on 131,072 Intel Xeon Phi cores for a 56.6 million atom (or 169 million valence-electron) system, whereas the various code transformations achieved 5-fold speedup. The optimized simulation engine allowed us for the first time to establish a significant effect of substrate on the dynamics of layered material upon electronic excitation.

Algebraic BLASification↗

DOE OSTI2019

Selective Equatorial Sclera Crosslinking in the Orbit Using a Metal-Coated Polymer Waveguide

Purpose: Photochemical crosslinking of the sclera is an emerging technique that may prevent excessive eye elongation in pathologic myopia by stiffening the scleral tissue. To overcome the challenge of uniform light delivery in an anatomically restricted space, we previously introduced the use of flexible polymer waveguides. We presently demonstrate advanced waveguides that are optimized to deliver light selectively to equatorial sclera in the intact orbit. Methods: Our waveguides consist of a polydimethylsiloxane cladding and a polyurethane core, coupled to an optical fiber. A reflective silver coating deposited on the top and side surfaces of the waveguide prevents light leakage to nontarget, periorbital tissue. Postmortem rabbits were used to test the feasibility of in situ equatorial sclera crosslinking. Tensometry measurements were performed on ex vivo rabbit eyes to confirm a biomechanical stiffening effect. Results: Metal-coated waveguides enabled efficient light delivery to the entire circumference of the equatorial sclera with minimal light leakage to the periorbital tissues. Blue light was delivered to the intact orbit with a coefficient of variation in intensity of 22%, resulting in a 45 ± 11% bleaching of riboflavin fluorescence. A 2-fold increase in the Young's modulus at 5% strain (increase of 92% P < 0.05, at 25 J/cm 2 ) was achieved for ex vivo crosslinked eyes. Conclusions: Flexible polymer waveguides with reflective, biocompatible surfaces are useful for sclera crosslinking to achieve targeted light delivery. We anticipate that our demonstrated procedure will be applicable to sclera crosslinking in live animal models and, potentially, humans in vivo.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Efficient (~10%) generation of vacuum ultraviolet femtosecond pulses via four-wave mixing in hollow-core fibers

Here we report the generation of the fifth harmonic of Ti:sapphire, at 160 nm, with more than 4 µJ of pulse energy and a pulse length of 37 fs with a 1 kHz repetition rate. The vacuum ultraviolet pulses are produced using four-wave difference frequency mixing in a He-filled stretched hollow-core fiber, driven by a pump at 267 nm and seeded at 800 nm. Guided by simulations using Luna.jl, we are able to optimize the process carefully. The result is a conversion efficiency of ~10% from the 267 nm pump beam.

47 OTHER INSTRUMENTATION↗

NASA NTRS1998

Dual Liquid Flyback Booster for the Space Shuttle

Liquid Flyback Boosters provide an opportunity to improve shuttle safety, increase performance, and reduce operating costs. The objective of the LFBB study is to establish the viability of a LFBB configuration to integrate into the shuffle vehicle and meet the goals of the Space Shuttle upgrades program. The design of a technically viable LFBB must integrate into the shuffle vehicle with acceptable impacts to the vehicle elements, i.e. orbiter and external tank and the shuttle operations infrastructure. The LFBB must also be capable of autonomous return to the launch site. The smooth integration of the LFBB into the space shuttle vehicle and the ability of the LFBB to fly back to the launch site are not mutually compatible capabilities. LFBB wing configurations optimized for ascent must also provide flight quality during the powered return back to the launch site. This paper will focus on the core booster design and ascent performance. A companion paper 'Conceptual Design for a Space Shuttle Liquid Flyback Booster' will focus on the flyback system design and performance. The LFBB study developed design and aerodynamic data to demonstrate the viability of a dual booster configuration to meet the shuttle upgrade goals, i.e. enhanced safety, improved performance and reduced operations costs.

Blum, C.↗

NASA NTRS1998

Dual Liquid Flyback Booster for the Space Shuttle

Liquid Flyback Boosters provide an opportunity to improve shuttle safety, increase performance, and reduce operating costs. The objective of the LFBB study is to establish the viability of a LFBB configuration to integrate into the shuttle vehicle and meet the goals of the Space Shuttle upgrades program. The design of a technically viable LFBB must integrate into the shuttle vehicle with acceptable impacts to the vehicle elements, i.e. orbiter and external tank and the shuttle operations infrastructure. The LFBB must also be capable of autonomous return to the launch site. The smooth integration of the LFBB into the space shuttle vehicle and the ability of the LFBB to fly back to the launch site are not mutually compatible capabilities. LFBB wing configurations optimized for ascent must also provide flight quality during the powered return back to the launch site. This paper will focus on the core booster design and ascent performance. A companion paper, "Conceptual Design for a Space Shuttle Liquid Flyback Booster" will focus on the flyback system design and performance. The LFBB study developed design and aerodynamic data to demonstrate the viability of a dual booster configuration to meet the shuttle upgrade goals, i.e. enhanced safety, improved performance and reduced operations costs.

Blum, C.↗

NASA NTRS2007

GVIPS Models and Software

Two reports discuss, respectively, (1) the generalized viscoplasticity with potential structure (GVIPS) class of mathematical models and (2) the Constitutive Material Parameter Estimator (COMPARE) computer program. GVIPS models are constructed within a thermodynamics- and potential-based theoretical framework, wherein one uses internal state variables and derives constitutive equations for both the reversible (elastic) and the irreversible (viscoplastic) behaviors of materials. Because of the underlying potential structure, GVIPS models not only capture a variety of material behaviors but also are very computationally efficient. COMPARE comprises (1) an analysis core and (2) a C++-language subprogram that implements a Windows-based graphical user interface (GUI) for controlling the core. The GUI relieves the user of the sometimes tedious task of preparing data for the analysis core, freeing the user to concentrate on the task of fitting experimental data and ultimately obtaining a set of material parameters. The analysis core consists of three modules: one for GVIPS material models, an analysis module containing a specialized finite-element solution algorithm, and an optimization module. COMPARE solves the problem of finding GVIPS material parameters in the manner of a design-optimization problem in which the parameters are the design variables.

Arnold, Steven M.↗

DOE OSTI2019

AC Resistance Reduction Using Orthogonal Air Gaps in High-Frequency Inductors: Preprint

This paper presents a relatively simple technique to reduce winding losses due to fringing fields in high-frequency inductors. In high-frequency power electronics, ac inductor winding losses are affected by skin and proximity effects, including uneven current distribution due to fringing magnetic fields around airgaps. It is well known how fringing effects can be mitigated using distributed airgaps, at the expense of non-standard core or winding geometry. In planar magnetics, the orthogonal-airgap approach proposed in this paper combines airgaps in core segments parallel with the windings with conventionally placed airgaps in segments perpendicular to the windings. The approach is developed using a 1D analytical framework and validated by 2D finite-element simulations. Analytical guidelines are presented to optimize the airgaps to achieve minimum ac resistance. As a case study, a planar inductor is designed for an 8~kW SiC-based buck converter operating at 250~kHz. It is shown how the orthogonal airgaps result in more than 45\% reduction in ac resistance and substantially reduced inductor losses compared to the design using standard airgaps. The results are verified by loss measurements on an experimental converter prototype.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2019

Hierarchical Roofline analysis for GPUs: Accelerating performance optimization for the NERSC‐9 Perlmutter system

Summary The Roofline performance model provides an intuitive and insightful approach to identifying performance bottlenecks and guiding performance optimization. In preparation for the next‐generation supercomputer Perlmutter at NERSC, this paper presents a methodology to construct a hierarchical Roofline on NVIDIA GPUs and extends it to support reduced precision and Tensor Cores. The hierarchical Roofline incorporates L1, L2, device memory, and system memory bandwidths into one single figure, and it offers more profound insights into performance analysis than the traditional DRAM‐only Roofline. We use our Roofline methodology to analyze three proxy applications: GPP from BerkeleyGW, HPGMG from AMReX, and conv2d from TensorFlow. In doing so, we demonstrate the ability of our methodology to readily understand various aspects of performance and performance bottlenecks on NVIDIA GPUs and motivate code optimizations.

Yang, Charlene↗

NASA NTRSDate not supplied

Clearance Sensitivity Mitigation in Small Core Compressors

As future aircraft become lighter and more aerodynamically efficient, thrust requirements will decrease, reducing the core size of the engine. Furthermore, in the pursuit of improved fuel burn, engine overall pressure ratio and bypass ratio will increase, further driving down engine core size. These drivers together mean that the core size, or corrected mass flow rate at the compressor exit, for future single-aisle aircraft applications will shrink below 3.0 lbm/s. Traditionally, this small core compressor size is in the domain of axi-centrifugal designs, machines that are typically less efficient and limited to pressure ratios of ~25 due to stress and thermomechanical fatigue in the centrifugal impeller. In this light, NASA, Pratt & Whitney and the Raytheon Technologies Research Center embarked upon a program to develop technologies to enable an all-axial high-pressure compressor with a core size below 3.0 lbm/s and an overall pressure ratio greater than 50. One of the challenges with an all-axial high-pressure compressor at this core size is the small span at the rear of the compressor. As core size is scaled down, the rotor tip clearances do not scale with span, leading to significant efficiency penalties. This paper documents a numerical and experimental effort to mitigate this penalty through design optimization and technology insertion, enabling an estimated 5 to 10% fuel burn reduction relative to 2020 best-in-class. The experimental program consisted of two builds of a high-speed rig: a baseline build and a second build to insert technology to manage large rotor tip gap/span ratios. The results demonstrated a reduction in the sensitivity of the compressor to large clearance ratios, which would be likely at the end-of-life of a small core application. The test campaign demonstrated that, with the insertion of technology, small core compressors can maintain a similar efficiency to current best-in-class large core size compressors. In addition to advancing the state-of-the-art of technology, the program also advanced the modeling standards for multistage compressors with large clearance-to-span ratios. The validation of this approach is described in the paper.

Axial Compressors↗

NASA NTRSDate not supplied

Clearance Sensitivity Mitigation in Small Core Compressors

As future aircraft become lighter and more aerodynamically efficient, thrust requirements will decrease, reducing the core size of the engine. Furthermore, in the pursuit of improved fuel burn, engine overall pressure ratio and bypass ratio will increase, further driving down engine core size. These drivers together mean that the core size, or corrected mass flow rate at the compressor exit, for future single-aisle aircraft applications will shrink below 3.0 lb/s. Traditionally, this small core compressor size is in the domain of axi-centrifugal designs, machines that are typically less efficient and limited to pressure ratios of ~25 due to stress and thermomechanical fatigue in the centrifugal impeller. In this light, NASA, Pratt & Whitney and the Raytheon Technologies Research Center embarked upon a program to develop technologies to enable an all-axial high-pressure compressor with a core size below 3.0 lb/s and an overall pressure ratio greater than 50. One of the challenges with an all-axial high-pressure compressor at this core size is the small span at the rear of the compressor. As core size is scaled down, the rotor tip clearances do not scale with span, leading to significant efficiency penalties. This paper documents a numerical and experimental effort to mitigate this penalty through design optimization and technology insertion, enabling an estimated 5 to 10% fuel burn reduction relative to 2020 best-in-class. The experimental program consisted of two builds of a high-speed rig: a baseline build and a second build to insert technology to manage large rotor tip gap/span ratios. The results demonstrated a reduction in the sensitivity of the compressor to large clearance ratios, which would be likely at the end-of-life of a small core application. The test campaign demonstrated that, with the insertion of technology, small core compressors can maintain a similar efficiency to current best-in-class large core size compressors. In addition to advancing the state-of-the-art of technology, the program also advanced the modeling standards for multistage compressors with large clearance-to-span ratios. The validation of this approach is described in the paper.

Axial Compressors↗

DOE OSTI2024

IDAES-PSE 2.7.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.7.0 Release Highlights New features: AutoScaler and CustomScalerBase classes: Such tools are the core of the new scaling framework being implemented in IDAES. Wider adoption of scaling tools among users will result in quicker and more robust model solutions. Scaler for equilibrium reactor and saponification properties: These scaler models are examples to follow for how to use the new scaling tools. ONNX Surrogate support from Optimization & Machine Learning Toolkit (OMLT): ONNX is an open standard format to save and load ML/AI models that is widely supported by all major frameworks. This capability makes it easier for IDAES users to create surrogate models and use them without having to support each framework individually. 1D Membrane Model for CO2 Capture and Utilization: Supports ongoing efforts for modeling and optimizing polymer membrane processes for CO2 capture and conversion into formic acid. StreamScaler unit model: Unrelated to the CustomScalerBase, this unit model allows a stream’s extensive variables to be scaled by a fixed factor. This allows streams being processed by multiple units in parallel to be scaled down to unit scale and scaled back up to process scale. Bug fixes or improvements: Scaling, EoS, Diagnostics tool, Modular Properties, tests & documentation Deprecations: Old Cubic EoS

AS↗

DOE OSTI2017

A stochastic flow-capturing model to optimize the location of fast-charging stations with uncertain electric vehicle flows

Here, we develop a model to optimize the location of public fast charging stations for electric vehicles (EVs). A difficulty in planning the placement of charging stations is uncertainty in where EV charging demands appear. For this reason, we use a stochastic flow-capturing location model (SFCLM). A sample-average approximation method and an averaged two-replication procedure are used to solve the problem and estimate the solution quality. We demonstrate the use of the SFCLM using a Central-Ohio based case study. We find that most of the stations built are concentrated around the urban core of the region. As the number of stations built increases, some appear on the outskirts of the region to provide an extended charging network. We find that the sets of optimal charging station locations as a function of the number of stations built are approximately nested. We demonstrate the benefits of the charging-station network in terms of how many EVs are able to complete their daily trips by charging midday—six public charging stations allow at least 60% of EVs that would otherwise not be able to complete their daily tours without the stations to do so. We finally compare the SFCLM to a deterministic model, in which EV flows are set equal to their expected values. We show that if a limited number of charging stations are to be built, the SFCLM outperforms the deterministic model. As the number of stations to be built increases, the SFCLM and deterministic model select very similar station locations.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

Fully Distributed Multi-Material Magnetic Sensing Structures for Multiparameter DAS Applications

This dissertation demonstrates the first of its kind distributed magnetic field sensor based on a fiber optic distributed acoustic sensing (DAS) scheme. Ferromagnetic nickel and Metglas® were dispersed internally within a fiber optic preform and then drawn on an in-house fiber optic draw tower to lengths in the kilometers. Due to the close proximity of the ferromagnetic metals and fiber optic core, the magnetostrictive strain response of the ferromagnetic materials when exposed to a magnetic field would perturbate within the fiber cladding and transfer that strain, internally, to the fiber optic core. Strain resulting from the magnetostrictive effect allows the DAS based sensor to accurately translate strain into readable magnetic field data. Due to the high sensitivity seen in this sensor design, multiparameter sources, acoustic and magnetic fields, were tested and validated and a three dimensional magnetic-field vector sensor was proposed. Numerical analysis of the novel sensor design was first implemented using COMSOL Multiphysics, where inputs such as magnetostrictive element shape, size, distance, and number were first investigated. Upon optimizing system constraints, the sensor design was further modified such that single mode operation was consistent across multiple fiber draws while retaining high strain transfer from the ferromagnetic elements to the fiber optic core. Ferromagnetic material selection was evaluated as a function of the saturation magnetostriction constants and a total of 4 modules were used to fully characterize the complex physics involved in this sensor design. All fabrication and testing were performed in-house using a full scale 3-story fiber draw tower and custom environmental testing stations to imitate naturally occurring events such as magnetic or acoustic point sources. A unique stacking method was used to embed ferromagnetic nickel and Metglas® into a fiber optic preform which when combined with a custom fiber draw process resulted in consistent multi-material fibers drawn to lengths of 1-km. In-house testing facilities included different types of electromagnetic generators, in addition to a soil test bed, and an outdoor test bed which allowed 100 meters of fiber to be tested simultaneously. All tested sensors demonstrated high strain transfer capabilities on the order of 0.01-10 μϵ depending on the materials used, ferromagnetic rod number, and core to metal spacing. Due to the sensitivity of the system the difference between AC and DC was distinct, and directional magnetostriction was studied. Transverse and longitudinal magnetic wave propagation was controlled through a solenoid and rectangular Helmholtz coil, both built in-house. A three-dimensional magnetic field vector sensor was proposed due to the success of the magnetic field sensor, and a design was proposed and initially tested to validate direction as a function of field strength and distance. To summarize, this dissertation explores the first fully distributed magnetic field sensor using DAS based techniques and one of the first multi-material fiber draw processes which can produce consistent single mode fiber up to 1-km. Due to extensive FEA modeling, multiple iterations of the magnetic sensor were fully characterized and an equation describing the relationship between sensor design and strain transfer has been created and validated experimentally. Multi-parameter tests including acoustic and magnetic fields were implemented and an algorithm was developed to separate the mixed signals. Finally, a test was performed to demonstrate the feasibility of sensing magnetic fields directionally. Cumulative results demonstrate a high-quality sensor alternative to current designs which may surpass other magnetic sensors due to innate multi-parameter capabilities, in addition to the inexpensive production cost and extremely long operating lengths.

02 PETROLEUM↗

DOE OSTI2022

Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States

The lack of particle-hole attraction and orbital relaxation within time-dependent density functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that uses optimized orbitals of the n - 1-electron system as the reference, building orbital relaxation and a proper hole into the initial density. Here, our approach is an exact generalization of the static-exchange approximation that ameliorates the particle-hole interaction error associated with the adiabatic approximation and reduces errors in TDDFT XAS by orders of magnitude. With a statistical performance of just 0.5 eV root-mean-square error and the same computational scaling as TDDFT under the core-valence separation approximation, we anticipate that this approach will be of great utility in XAS calculations of large systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

HEPnOS: a Specialized Data Service for High Energy Physics Analysis

In this paper, we present HEPnOS, a distributed data service for managing data produced by high-energy physics (HEP) experiments. Using HEPnOS, HEP applications can use HPC resources more effciently than traditional fle-based applications. The fle-based model leads to a rigid, chunk-based allocation of computational resources and limits the number of cores that can be used concurrently by an HEP application. The fundamental problem is that organizing domain-specifc data into fles inadvertently introduces a single, artifcial, confated tuning parameter that puts key optimization goals into confict: larger fle sizes reduce metadata overhead and thus improve I/O effciency, but smaller fle sizes provide more opportunity for workfow parallelism and load balancing. In this work, we introduce a domain-specifc data service that decouples that constraint so that data can be accessed and processed in its natural granularity while still maintaining I/O effciency. By removing the constraints introduced by fle handling we are able to obtain better scaling and make effcient use of more cores for processing a fxed-sized data sample. We demonstrate the improved scalability by using an application developed in the fle-based paradigm and comparing it to a version modifed to use HEPnOS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Quantitative Study of Plasmonic Gold Nanostar Geometry Toward Optimal SERS Detection

Abstract Complex shapes of gold nanostars (GNS) have been the major obstacle to the comprehensive understanding of the rich plasmonic phenomena of GNS. We conducted extensive, systematic numerical study of far-field and near-field spectral responses of GNS for varying geometrical parameters (e.g., number of spikes, spike tip angle, and spike-to-core ratio) to elucidate the relationship between the optical property and the geometry of GNS. We found that symmetric configurations of GNS spikes generated both dipole and quadrupole localized surface plasmon (LSP) modes, their hybridization resulted in the final near-field intensity at the spike tips, and there existed a specific GNS geometry that optimized the hybridization and thus the E-field intensity for any given wavelength. From these results, we further identified the shapes of GNS that generated the strongest Surface Enhanced Raman Scattering (SERS) enhancement factors in the visible and NIR spectral range. Hence, our results provide guiding principles in determining the optimal geometry of GNS for SERS applications with any choice of excitation wavelength.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRSDate not supplied

COBRA-DDP: Trajectory Generation and Collision Avoidance Augmentations for eVTOL Vehicles

This paper presents a receding horizon model predictive control variation of the combined Bernstein polynomial optimal reciprocal collision avoidance (ORCA) differential dynamic programming (COBRA-DDP) algorithm for AAM vehicles. Collision avoidance in combination with effective trajectory replanning are expected to be core components of AAM vehicles operating within a crowded airspace. This environment necessitates the use of real-time trajectory planning algorithms that are capable of planning around large amounts of stationary and moving obstacles. Previous work on COBRA-DDP demonstrated the capability of the algorithm to produce dynamically feasible trajectories for AAM vehicles and general collision avoidance. This paper improves upon the previous work by increasing the number of stationary and moving obstacles, implementing a variation of COBRA-DDP that lends itself to real-time application. These advancements are demonstrated on a vertical takeoff and landing (VTOL) vehicle simulation with highly nonlinear vehicle dynamics.

COBRA-DDP↗

NASA NTRSDate not supplied

COBRA-DDP: Trajectory Generation and Collision Avoidance Augmentations for eVTOL Vehicles

COBRA-DDP↗