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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Validating Nuclear Data Uncertainties Obtained from a Statistical Analysis of Experimental Data with the “Physical Uncertainty Bounds” Method

Concerns within the nuclear data community led to substantial increases of Neutron Data Standards (NDS) uncertainties from its previous to the current version. For example, those associated with the NDS reference cross section 239 Pu(n,f) increased from 0.6–1.6% to 1.3–1.7% from 0.1–20 MeV. These cross sections, among others, were adopted, e.g., by ENDF/B-VII.1 (previous NDS) and ENDF/B-VIII.0 (current NDS). There has been a strong desire to be able to validate these increases based on objective criteria given their impact on our understanding of various application uncertainties. Here, the “Physical Uncertainty Bounds” method (PUBs) by Vaughan et al. is applied to validate evaluated uncertainties obtained by a statistical analysis of experimental data. We investigate with PUBs whether ENDF/B-VII.1 or ENDF/B-VIII.0 239 Pu(n,f) cross-section uncertainties are more realistic given the information content used for the actual evaluation. It is shown that the associated conservative (1.5–1.8%) and minimal realistic (1.1–1.3%) uncertainty bounds obtained by PUBs enclose ENDF/B-VIII.0 uncertainties and indicate that ENDF/B-VII.1 uncertainties are underestimated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Three-Dimensional Evaluation of Sand Particle Fracture Using Discrete-Element Method and Synchrotron Microcomputed Tomography Images

Recent research showed that fracture of sand particles plays a significant role in determining the plastic bulk volumetric changes of granular materials under different loading conditions. One of the major tools used to better understand the influence of particle fracture on the behavior of granular materials is discrete-element modeling (DEM). This paper employed the bonded block model (BBM) to simulate the fracture behavior of sand. Each sand particle is modeled as an agglomerate of rigid blocks bonded at their contacts using the linear-parallel contact model, which can transmit both moment and force. DEM simulated particles closely matched the actual three-dimensional (3D) shape of sand particles acquired using high-resolution 3D synchrotron microcomputed tomography (SMT). Results from unconfined one-dimensional (1D) compression of a single synthetic silica cube were used to calibrate the model parameters. Particle fracture was investigated for specimens composed of three sand particles that were loaded under confined 1D compression. Breakage energy measured from DEM models matched well with that measured experimentally. The paper studied the effects of contact loading condition and particle interaction on the fracture mode of particles using BBM that can closely capture the 3D shape of real sand particles.

58 GEOSCIENCES↗
DOE OSTI2022

Developing Novel Performance Measures for Traffic Congestion Management and Operational Planning Based on Connected Vehicle Data

In this study, the authors present their efforts in exploring a new type of traffic data, referred to as internet-connected vehicle (ICV) data, for traffic congestion management and operational planning. Most currently manufactured vehicles contain onboard GPS and cellular modules, and they constantly connect to automobile manufacturers' clouds via cellular networks and upload their status. Some automobile manufacturers have recently redistributed the nonpersonal part of such data, such as geolocation, to third-party organizations for innovative applications. Compared with the traditional vehicle GPS data, the ICV data contain high-resolution GPS waypoints accompanied with the vehicles' abnormal moving events (e.g., hard braking). The ICV data also have huge potential in congestion management and operational planning. They explore to identify and analyze traffic congestion on both freeways and arterials using the ICV data. The ICV data adopted for this research are redistributed by Wejo Data Service, representing 10%-15% of all moving vehicles in the Dallas-Fort Worth (DFW) area in Texas. Through one case study for a freeway segment and one for an arterial segment, new traffic performance metrics based on the characteristics of ICV data have been presented. The highlights of these efforts are as follows: (I) queue length and propagation at freeway bottlenecks can be directly measured based on where and when most internet-connected vehicles slow down and join the queue; (II) an internet-connected vehicle's actual delay time on arterials can be directly measured according to its slow movement percentage, without assuming the nondelay travel speed; and (III) the ICV data set are also combined with the high-resolution traffic signal events to generate a ground-truth time-space diagram (TSD) on arterials - a common visualization of arterial signal performance for transportation planning and operations.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Metamodels for Rapid Analysis of Large Sets of Building Designs for Robotic Constructability: Technology Demonstration Using the NASA 3D Printed Mars Habitat Challenge

Disruptive robotic construction technologies such as additive deposition of cementitious materials like concrete (or "3D concrete printing") require the synchronous operation of multiple pieces of equipment in the production setup. In such an environment, it is crucial to simulate the robotic motions (for toolpath clashes) and the cementitious material behavior (for toolpath failures) to ensure fail-proof constructability of the envisioned building geometry. However, toolpath clash detection requires 4D simulations of the production setup, which are computationally graphics intensive, whereas toolpath failure detection requires actual 3D printing of test parts from the geometry to identify areas prone to failure while 3D printing, which is physically tedious. Both these processes, being computationally and physically intensive, have largely curtailed designers from simulating and exploring large sets of design options with varying geometries and toolpath configurations. To overcome this and allow designers to explore large sets of design possibilities, this paper proposes two novel computational metamodels capable of performing robotic toolpath clash detection and failure detection with significantly reduced times than the earlier approaches. The developed metamodels were used to rapidly simulate large sets of building design options for robotic constructability in the NASA 3D-Printed Mars Habitat Challenge.

clash detection↗
DOE OSTI2023

Evaluating Connected and Automated Vehicles in Co-Simulation Environment of Traffic Microsimulation and Vehicle Dynamics

Connected and automated vehicles (CAVs) have the potential to improve many aspects of the current transportation systems such as safety, mobility, and energy efficiency. In order to evaluate the benefits and impacts of a CAV, the CAV control algorithm is typically implemented on vehicles simulated in a traffic microsimulation environment. However, traffic microsimulation usually lacks detailed vehicle and powertrain dynamics, making it challenging to fully understand how a CAV control algorithm will perform and respond on an actual vehicle. Whether the same benefits measured in the simulation will also be observed in real-world remains an open question. One potential approach to fill in this gap is to conduct a co-simulation of traffic microsimulation with detailed vehicle and powertrain dynamics models, often developed in MATLAB Simulink. However, current microsimulation tools such as VISSIM and SUMO do not have a ready-to-use interface for co-simulation with vehicle dynamics and Simulink. Also, even if such an interface exists, it will be tool-specific, making it challenging to shift from one tool to another or test CAV controls in different tools. There are needs for tool-agnostic co-simulation as different microsimulation tools have their pros and cons, and researchers often need to use different tools based on the purposes of the simulation, project needs, and applications. In this work, Flexible Interface for X-in-the-loop Simulation (FIXS) is developed that can support the co-simulation of microsimulation, CAV control algorithm, and vehicle dynamics model in Simulink. Enabled by the FIXS, the benefit and performance of a CAV control algorithm can be better understood with the consideration of vehicle responses and dynamics. The connection to VISSIM and SUMO is handled internally by the interface, and users can easily switch tools by changing a configuration file. The co-simulation capability is demonstrated for a VISSIM eco-approach and departure CAV scenario and a SUMO cooperative merging scenario for both a passenger CAV and a class 8 heavy-duty connected and automated trucks.

Shao, Yunli↗
DOE OSTI2023

Systemwide Planning with a Branch-and-Price Algorithm for Pavement-Marking Assessment Data Collection via the Mobile Retroreflectivity Unit Routing Model

The visibility of pavement markings is one of the most critical factors for traffic safety, and a periodical assessment plan is crucial for maintaining this function. Traditional assessment methods, such as visual windshield surveys or manual testing using handheld devices, are unsafe, time-consuming, and labor-intensive. In recent years, transportation agencies have begun to adopt the use of mobile retroreflectivity units (MRUs) for condition assessment of pavement markings. MRUs, different from other manual methods, can be utilized to collect large-scale retroreflectivity data in an efficient manner. However, no relevant research has yet proposed a mathematical optimization model for arranging the evaluation schedule and paths of MRUs. This study aims to propose a MRU routing model, and an efficient solution methodology. A branch-and-price algorithm, including column generation and branch-and-bound, was implemented. Computational experiments have been conducted based on actual tasks from the Florida MRU program for validation. In conclusion, results show that the proposed solution methodology with a set partitioning model in this study not only finds the optimal solution for problems with tasks less than 60, but also effectively narrows the solution gap to be within 1.0% for problems with tasks less than 131.

42 ENGINEERING↗
DOE OSTI2024

Predicting Damages to Remainder Parcels in Right-of-Way Acquisitions for Expanding Transportation Infrastructure: Using a Truncated Finite-Mixture Model

Right-of-way acquisition is a critical component of transportation infrastructure development. Transportation infrastructure projects cannot proceed without proper right-of-way acquisition or may face significant delays. State Departments of Transportation frequently acquire parcels of land for roadway expansion projects. A majority of these acquisitions can be partial takings, referring to a portion of a parcel that is acquired. The remainder of the property usually suffers economic changes due to the partial acquisition, which can be calculated as damage percentages. The damage percentage represents the extent to which the remaining land or property value has been diminished due to the acquisition. It reflects the remaining property value percentage that may have been lost or compromised due to the acquisition. Here, this study aims to provide a robust model to estimate damage percentages to the remainder parcels that may help state Departments of Transportation appraisers make early predictions about the damages in cases involving partial takings. The research uses 509 appraisal reports from the Tennessee Department of Transportation to identify the key parcel attributes that influence the percentage of damages. Three regression models are developed: a linear regression model, a finite-mixture model (FMM), and a truncated FMM with two latent classes. The modeling results show that the truncated FMM with two classes outperforms the other models. To validate the models, actual sales data is collected and analyzed for 59 properties, and the results suggest that the model predictions are fairly accurate. A predictive tool is developed based on the models to help appraisers anticipate right-of-way damages under different scenarios and can provide early predictions about the damages.

42 ENGINEERING↗
DOE OSTI2020

Role of shell composition and morphology in achieving single-emitter photostability for green-emitting “giant” quantum dots

The use of the varied chemical reactivity of precursors to drive the production of a desired nanocrystal architecture has become a common method to grow thick-shell graded alloy quantum dots (QDs) with robust optical properties. Conclusions on their behavior assume the ideal chemical gradation and uniform particle composition. In this work, advanced analytical electron microscopy (high-resolution scanning transmission electron microscopy coupled with energy dispersive spectroscopy) is used to confirm the nature and extent of compositional gradation and these data are compared with performance behavior obtained from single-nanocrystal spectroscopy to elucidate structure, chemical-composition, and optical-property correlations. In particular, the evolution of the chemical structure and single-nanocrystal luminescence was determined for a time-series of graded-alloy “CdZnSSe/ZnS” core/shell QDs prepared in a single-pot reaction. In a separate step, thick (~6 monolayers) to giant (>14 monolayers) shells of ZnS were added to the alloyed QDs via a successive ionic layer adsorption and reaction (SILAR) process, and the impact of this shell on the optical performance was also assessed. By determining the degree of alloying for each component element on a per-particle basis, we observe that the actual product from the single-pot reaction is less “graded” in Cd and more so in Se than anticipated, with Se extending throughout the structure. The latter suggests much slower Se reaction kinetics than expected or an ability of Se to diffuse away from the initially nucleated core. It was also found that the subsequent growth of thick phase-pure ZnS shells by the SILAR method was required to significantly reduce blinking and photobleaching. However, correlated single-nanocrystal optical characterization and electron microscopy further revealed that these beneficial properties are only achieved if the thick ZnS shell is complete and without large lattice discontinuities. Thus, we identify the necessary structural design features that are required for ideal light emission properties in these green-visible emitting QDs.

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

System-level performance and degradation of 21 GWDC of utility-scale PV plants in the United States

We assess the performance of a fleet of 411 utility-scale (i.e., >5 MWAC and ground-mounted) photovoltaic (PV) projects totaling 21.1 GWDC (16.3 GWAC) of capacity, which achieved commercial operations in the United States from 2007 to 2016. This fleet of projects contributed more than 50% of all solar electricity generated in the United States in 2017. Using detailed information on individual project characteristics, in conjunction with modeled irradiance data, we assess the extent to which actual first-year performance has lived up to both modeled and stated expectations. We then analyze system-level performance degradation in subsequent years by employing a “fixed effects” regression model to statistically isolate the impact of age on system performance. We find that this fleet of utility-scale PV projects has generally lived up to ex ante expectations for first-year performance but that subsequent system-level degradation—found to be −1.3%/year (±0.2%)—has, on average, been worse than both ex ante expectations (commonly −0.5%/year) and results from past studies (ranging from −0.8%/year to −1.0%/year). We emphasize that −1.3%/year is a system-level estimate that captures more than just module degradation (e.g., including soiling, balance of plant degradation, and downtime for maintenance and/or other events). A side analysis of a variety of project characteristics suggests that system-level degradation rates tend to be of lower magnitude among newer projects and larger projects and at sites with lower long-term average temperatures.

14 SOLAR ENERGY↗
DOE OSTI2020

Raman studies of hydrogen trapped in As 4 O 6 ·2H 2 at high pressure and low temperature

In this work, Raman spectroscopic measurements of the arsenolite–hydrogen inclusion compound As 4 O 6 ·2H 2 were performed in diamond anvil cells at high pressure and variable temperature down to 80 K. The experimental results were complemented by ab initio molecular dynamics simulations and phonon calculations. Observation of three hydrogen vibrons in As 4 O 6 ·2H 2 is reported in the entire temperature and pressure range studied (up to 24 GPa). While the experiments performed with protium and deuterium at variable temperatures allowed for the assignment of two vibrons as Q 1 (1) and Q 1 (0) transitions of ortho and para spin isomers of hydrogen trapped in the inclusion compound, the origin of the third vibron could not be unequivocally established. Low-temperature spectra revealed that the lowest-frequency vibron is actually composed of two overlapping bands of A g and T 2g symmetries dominated by H 2 stretching modes as predicted by our previous density functional theory calculations. We observed low-frequency modes of As 4 O 6 ·2H 2 vibrations dominated by H 2 “librations,” which were missed in a previous study. A low-temperature fine structure was observed for the J = 0 → 2 and J = 1 → 3 manifolds of hydrogen trapped in As 4 O 6 ·2H 2 , indicating the lifting of degeneracy due to an anisotropic environment. A non-spherical distribution was captured by molecular dynamics simulations, which revealed that the trajectory of H 2 molecules is skewed along the crystallographic $\langle$111$\rangle$ direction. Last but not least, low-temperature synchrotron powder x-ray diffraction measurements on As 4 O 6 ·2H 2 revealed that the bulk structure of the compound is preserved down to 5 K at 1.6 GPa.

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

Transient magnetic field diffusion considerations relevant to magnetically assisted indirect drive inertial confinement fusion

We report application of a magnetic field to an indirect drive inertial confinement fusion target requires diffusion of the field through the high-Z and electrically conducting Hohlraum. The onset of the external field generates eddy currents in the Hohlraum wall that result in (1) a reduction of the peak field at the capsule, (2) heating of the Hohlraum wall through Ohmic dissipation, and (3) wall movement due to the inward force from the eddy current interacting with the field. Heating of the wall causes an increase in blackbody radiation which can preheat the capsule and frozen deuterium–tritium fuel, while wall motion leads to potential misalignment of the lasers at the Hohlraum wall. Limiting these detrimental effects sets requirements on the tolerable magnitude of each effect. We present a nonlinear model for B-field diffusion through an infinitely long thin-walled cylinder with a temperature dependent resistivity, to show that a 15 μm thick wall of pure gold fails to meet these requirements. A new Hohlraum material made from an alloy of Au and Ta has a measured resistivity of ≥60 times that of Au and is shown with the nonlinear model to meet the requirements for magnetization. We compare the nonlinear model to simulations of the actual Hohlraum target using a finite element code which includes temperature-dependent Hohlraum resistivity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Investigation of theoretical scaling laws using large eddy simulations for airborne spreading of viral contagion from sneezing and coughing

Using a set of large eddy point-particle simulations, we explore the fluid dynamics of an ejected puff resulting from a cough/sneeze. The ejection contains over 61,000 potentially virus-laden droplets at an injection Reynolds number of about 46,000, comparable to an actual cough/ sneeze. We observe that global puff properties, such as centroid, puff volume, momentum, and buoyancy vary little across realizations. Other properties, such as maximum extent, shape, and edge velocity of the puff, may exhibit substantial variation. In many realizations, a portion of the puff splits off and advances along a random direction, while keeping airborne droplet nuclei afloat. This peeled-off portion provides a mechanism for virus-laden droplets to travel over large distances in a short amount of time. We also observe that the vast majority of droplets remain suspended within the puff after all liquid has evaporated. The main objectives of the study are to (i) evaluate assumptions of Balachandar’s et al. theory [Int. J. Multiphase Flow 132, 103439 (2020)], which include buoyancy effects, shape of the puff, and droplet evaporation rate, (ii) obtain values of closure parameters, which include location and time of the virtual origin, and puff entrainment and drag coefficients, and (iii) evaluate the accuracy of the theory in predicting the shape, size, and location of the puff, as well as droplet number density long after ejection. The theory adequately predicts global puff properties including size, velocity, and distance traveled, the largest size of droplets that exit the puff due to settling, and the droplet size distribution within the puff long after ejection.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Thermal conductivity modeling of monodispersed microspheres using discrete element method

Particle beds are widely used in various systems and processes, such as particle heat exchangers, granular flow reactors, and additive manufacturing. Accurate modeling of the thermal conductivity of particle beds and understanding of their heat transfer mechanisms are important. However, previous models were based on simple cubic packing of particles, which could not accurately represent the actual heat transfer processes under certain conditions. Here, we examine the effect of the packing structure on the thermal conductivity of particle beds. We use monodispersed silica microspheres with average particle sizes ranging from 23 to 330 μm as a model material. We employ a transient hot-wire technique to measure the thermal conductivity of the particle beds with packing density of 43%–57% within a temperature range of room temperature to 500 °C and under N2 gaseous pressures of 20–760 Torr. We then use a discrete element method (DEM) to obtain the realistic packing structure of the particles, which is then fed into a finite-element model (FEM) to calculate the thermal conductivity, with the consideration of solid conduction, gas conduction, and radiation heat transfer. Our results show that the thermal conductivity model based on the more realistic random packing structure derived from the DEM shows better agreement with the experimental data compared to that based on the simple cubic-packing structure. The combined DEM and FEM methodology can serve as a useful tool to predict the effective thermal conductivity of particle beds and to quantify different heat transfer mechanisms under various conditions.

14 SOLAR ENERGY↗
DOE OSTI2021

Quasioptical modeling of wave beams with and without mode conversion. IV. Numerical simulations of waves in dissipative media

We report the first quasi-optical simulations of wave beams in a hot plasma using the quasi-optical code PARADE (PAraxial RAy DEscription) [K. Yanagihara, I. Y. Dodin, and S. Kubo, Phys. Plasmas 26, 072112 (2019)]. This code is unique in that it accounts for inhomogeneity of the dissipation-rate across the beam and mode conversion simultaneously. We show that the dissipation-rate inhomogeneity shifts beams relative to their trajectories in cold plasma and that the two electromagnetic modes are coupled via this process, an effect that was ignored in the past. Additionally, we propose a simplified approach to account for the dissipation-rate inhomogeneity. This approach is computationally inexpensive and simplifies the analysis of actual experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Simulation of adiabatic quantum computing for molecular ground states

Quantum computation promises to provide substantial speedups in many practical applications with a particularly exciting one being the simulation of quantum many-body systems. Adiabatic state preparation (ASP) is one way that quantum computers could recreate and simulate the ground state of a physical system. In this paper, we explore a novel approach for classically simulating the time dynamics of ASP with high accuracy and with only modest computational resources via an adaptive sampling configuration interaction scheme for truncating the Hilbert space to only the most important determinants. We verify that this truncation introduces negligible error and use this new approach to simulate ASP for sets of small molecular systems and Hubbard models. Furthermore, we examine two approaches to speeding up ASP when performed on quantum hardware: (i) using the complete active space configuration interaction (CASCI) wave function instead of the Hartree–Fock initial state and (ii) a nonlinear interpolation between the initial and target Hamiltonians. We find that starting with a CASCI wave function with a limited active space yields substantial speedups for many of the systems examined, while nonlinear interpolation does not. In additional, we observe interesting trends in the minimum gap location (based on the initial state) as well as how state preparation time can depend on certain molecular properties, such as the number of valence electrons. Importantly, we find that the required state preparation times do not show an immediate exponential wall that would preclude an efficient run of ASP on actual hardware.

Kremenetski, Vladimir↗
DOE OSTI2021

Wake-up and fatigue mechanisms in ferroelectric Hf 0.5 Zr 0.5 O 2 films with symmetric RuO 2 electrodes

In this work, the mechanisms leading to wake-up and fatigue in ferroelectric hafnium zirconium oxide thin film devices with symmetric RuO 2 electrodes are investigated via polarization, relative permittivity, dielectric nonlinearity, pyroelectric coefficient, and microfocus X-ray diffraction (XRD) measurements. The devices are observed to wake-up for up to 10 3 bipolar pulsed field cycles, after which fatigue occurs with the polarization approaching zero following 10 8 cycles. Wake-up is accompanied by a decrease in both high-field permittivity and hysteresis loop pinching and an increase in pyroelectric coefficient, indicating that the wake-up process involves a combination of transformations from the tetragonal to the orthorhombic phase and domain depinning from defect redistribution. Fatigue is observed to coincide with an increase in irreversible domain wall motion and a decrease in pyroelectric coefficient. Finite pyroelectric coefficients are measured on fully fatigued devices, indicating that domain pinning is a strong contributor to fatigue and that fatigued devices contain domain structures that are unable to switch under the fields applied for measurement. Microfocus XRD patterns measured on each device reveal that the phase constitution is qualitatively unaffected by the field cycling and resultant polarization fatigue. This data indicates that the wake-up process has contributions from both phase transformations and domain depinning, whereas the fatigue process is driven primarily by domain pinning, and the near-zero measured switchable polarization is actually a poled device with immobile domains. These observations provide insight into the physical changes occurring during field cycling of HfO 2 -based ferroelectrics while examining a possible oxide electrode material for silicon CMOS device implementation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Impact of edge harmonic oscillations on the divertor heat flux in NSTX

Previously, ELM-free and inter-ELM divertor peak heat flux reduction induced by an edge harmonic oscillation (EHO) was observed in NSTX (K.F. Gan et al., 2017 Nucl. Fusion 57 126053). This paper introduces new analysis of the EHO impact on the divertor heat flux. It was found that enhanced edge turbulence significantly altered the divertor heat flux footprint in NSTX H-modes, relative to ELM-free discharges. When the background edge fluctuation level was low, the EHO significantly increased the heat flux width and decreased the divertor peak heat flux. When the background edge fluctuation level was high, the EHO actually increased the divertor peak heat flux. As a result, it was also found that the heat flux width increased with increasing frequency of the EHO.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Defect tolerance in halide perovskites: A first-principles perspective

In recent years, the impressive photovoltaic performance of halide perovskites has been commonly attributed to their defect tolerance. This attribution is seemingly intuitive and has been widely promoted in the field, though it has not been rigorously assessed. In this Perspective, we critically discuss the proposition of defect tolerance in halide perovskites based on first-principles calculations. We show that halide perovskites actually do suffer from defect-assisted nonradiative recombination, i.e., they are not defect tolerant. The nonradiative recombination rates in halide perovskites are comparable to or even greater than those in more conventional semiconductors. We note that to obtain accurate defect properties in halide perovskites, the level of theory and computational details are highly important, which was previously not sufficiently recognized. A distinctive feature of halide perovskites is that they can be grown with moderate defect densities using low-cost deposition techniques. But, similar to the case of conventional semiconductors, defect engineering is still key to improving the efficiency of perovskite solar cells.

14 SOLAR ENERGY↗