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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Fitting a deep generative hadronization model

Hadronization is a critical step in the simulation of high-energy particle and nuclear physics experiments. As there is no first principles understanding of this process, physically-inspired hadronization models have a large number of parameters that are fit to data. Deep generative models are a natural replacement for classical techniques, since they are more flexible and may be able to improve the overall precision. Proof of principle studies have shown how to use neural networks to emulate specific hadronization when trained using the inputs and outputs of classical methods. However, these approaches will not work with data, where we do not have a matching between observed hadrons and partons. In this paper, we develop a protocol for fitting a deep generative hadronization model in a realistic setting, where we only have access to a set of hadrons in data. Our approach uses a variation of a Generative Adversarial Network with a permutation invariant discriminator. We find that this setup is able to match the hadronization model in Herwig with multiple sets of parameters. This work represents a significant step forward in a longer term program to develop, train, and integrate machine learning-based hadronization models into parton shower Monte Carlo programs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Top-pair production and decay at NLO matched with parton showers

We present a next-to-leading order (NLO) calculation of tt¯ production in hadronic collisions interfaced to shower generators according to the POWHEG method. We start from an NLO result from previous work, obtained in the zero width limit, where radiative corrections to both production and decays are included. The POWHEG interface required an extension of the POWHEG BOX framework, in order to deal with radiation from the decay of resonances. This extension is fully general (i.e. it can be applied in principle to any process considered in the zero width limit), and is here applied for the first time. In order to perform a realistic simulation, we introduce finite width effects using different approximations, that we validated by comparing with published exact NLO results. We have interfaced our POWHEG code to the PYTHIA8 shower Monte Carlo generator. At this stage, we dealt with novel issues related to the treatment of resonances, especially with regard to the initial scale for the shower that needs to be set appropriately. This procedure affects, for example, the fragmentation function of the b quark, that we have studied with particular attention. We believe that the tool presented here improves over previous generators for all aspects that have to do with top decays, and especially for the study of issues related to top mass measurements that involve B hadrons or b jets. As a result, the work presented here also constitutes a first step towards a fully consistent matching of NLO calculations involving intermediate resonances decaying into coloured particles, with parton showers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

The evolving activity of the dynamically young comet C/2009 P1 (Garradd)

We used the Ultraviolet-Optical Telescope on board Swift to observe the dynamically young comet C/2009 P1 (Garradd) from a heliocentric distance of 3.5 AU pre-perihelion until 4.0 AU outbound. At 3.5 AU pre-perihelion, comet Garradd had one of the highest dust-to-gas ratios ever observed, matched only by comet Hale-Bopp. The evolving morphology of the dust in its coma suggests an outburst that ended around 2.2 AU pre-perihelion. Comparing slit-based measurements and observations acquired with larger fields of view indicated that between 3 AU and 2 AU pre-perihelion a significant extended source started producing water in the coma. We demonstrate that this source, which could be due to icy grains, disappeared quickly around perihelion. Water production by the nucleus may be attributed to a constantly active source of at least 75 km{sup 2}, estimated to be >20% of the surface. Based on our measurements, the comet lost 4 × 10{sup 11} kg of ice and dust during this apparition, corresponding to at most a few meters of its surface. Even though this was likely not the comet's first passage through the inner solar system, the activity of Garradd was complex and changed significantly during the time it was observed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Optimization principles and the figure of merit for triboelectric generators

Energy harvesting with triboelectric nanogenerators is a burgeoning field, with a growing portfolio of creative application schemes attracting much interest. Although power generation capabilities and its optimization are one of the most important subjects, a satisfactory elemental model that illustrates the basic principles and sets the optimization guideline remains elusive. We use a simple model to clarify how the energy generation mechanism is electrostatic induction but with a time-varying character that makes the optimal matching for power generation more restrictive. By combining multiple parameters into dimensionless variables, we pinpoint the optimum condition with only two independent parameters, leading to predictions of the maximum limit of power density, which allows us to derive the triboelectric material and device figure of merit. We reveal the importance of optimizing device capacitance, not only load resistance, and minimizing the impact of parasitic capacitance. Optimized capacitances can lead to an overall increase in power density of more than 10 times.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Economic and operational investigation of CO 2 sequestration through enhanced oil recovery in unconventional reservoirs in Colorado, USA

The ongoing CCUS commercial projects are highly relied on the support of government incentives due to massive capital investment. Here, this study analyzes the economics of carbon capture utilization and sequestration (CCUS) projects, shows a state-wide CCUS deployment exercise, followed by simulation results of enhanced oil recovery (EOR) based CO 2 storage in unconventional reservoirs. The comprehensive economic analysis of capture, transportation, sequestration costs, enhanced 45Q tax credits, and EOR revenue implies the practicality of CO 2 -EOR to offset the high CCUS costs. With the economics understanding, we study the top CO 2 sources, existing CO 2 pipelines, and sequestration sinks in the state of Colorado, USA. This paper next presents results from EOR simulation in one section of the unconventional Denver-Julesburg (DJ) Basin Niobrara and Codell reservoirs. The simulation model is based on a geological static model, incorporated with hydraulic fracture stimulation, history matched to production, and calibrated to the microseismic and time-lapse surface seismic data. The CO 2 -EOR simulation results show that oil production can be increased and more CO 2 stored with: a longer primary production period; the presence of a shut-in period; higher injection rates; and multi-well injectors. The modeling results show that about 7–10 Mscf of CO 2 will be stored when recovering 1 stb of EOR oil. By adding the enhanced oil revenue and the carbon credits together, it is estimated that the most economic case can generate $\$13$ MM when oil price is assumed to be $\$80$/stb, and the EOR oil revenue is 3.4 times greater than that generated from 45Q incentives. It corresponds to the scenario that a five-year primary production is followed by CO 2 injection into four wells with the sequence of injection (4 MMscf/day for 6 months), shut-in (6 months) and production (12 months). The best practices in this study will provide valuable insights for similar CCUS projects in other unconventional fields. Furthermore, this study defines a term named “Carbon Neutrality Index (CNI)” by comparing the amount of CO 2 stored with that burned by EOR oil. The CNI value of 0 indicates the enhanced oil is carbon neutral; a negative CNI value implies there is a net reduction in carbon emission. The 4-year huff-n-puff (HnP) simulation leads to a positive CNI value, indicating that the EOR oil generated in this process is not carbon neutral yet.

03 NATURAL GAS↗
DOE OSTI2010

4D XCAT phantom for multimodality imaging research

Purpose: The authors develop the 4D extended cardiac-torso (XCAT) phantom for multimodality imaging research. Methods: Highly detailed whole-body anatomies for the adult male and female were defined in the XCAT using nonuniform rational B-spline (NURBS) and subdivision surfaces based on segmentation of the Visible Male and Female anatomical datasets from the National Library of Medicine as well as patient datasets. Using the flexibility of these surfaces, the Visible Human anatomies were transformed to match body measurements and organ volumes for a 50th percentile (height and weight) male and female. The desired body measurements for the models were obtained using the PEOPLESIZE program that contains anthropometric dimensions categorized from 1st to the 99th percentile for US adults. The desired organ volumes were determined from ICRP Publication 89 [ICRP, ''Basic anatomical and physiological data for use in radiological protection: reference values,'' ICRP Publication 89 (International Commission on Radiological Protection, New York, NY, 2002)]. The male and female anatomies serve as standard templates upon which anatomical variations may be modeled in the XCAT through user-defined parameters. Parametrized models for the cardiac and respiratory motions were also incorporated into the XCAT based on high-resolution cardiac- and respiratory-gated multislice CT data. To demonstrate the usefulness of the phantom, the authors show example simulation studies in PET, SPECT, and CT using publicly available simulation packages. Results: As demonstrated in the pilot studies, the 4D XCAT (which includes thousands of anatomical structures) can produce realistic imaging data when combined with accurate models of the imaging process. With the flexibility of the NURBS surface primitives, any number of different anatomies, cardiac or respiratory motions or patterns, and spatial resolutions can be simulated to perform imaging research. Conclusions: With the ability to produce realistic, predictive 3D and 4D imaging data from populations of normal and abnormal patients under various imaging parameters, the authors conclude that the XCAT provides an important tool in imaging research to evaluate and improve imaging devices and techniques. In the field of x-ray CT, the phantom may also provide the necessary foundation with which to optimize clinical CT applications in terms of image quality versus radiation dose, an area of research that is becoming more significant with the growing use of CT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Smart Contract Architectures and Templates for Blockchain-based Energy Markets (V.1.0)

Within the field of Transactive Energy Systems (TES), there is an active need for tools that can support and accelerate the development of these new grid solutions. Among the many tools available, blockchain stands out as a viable instrument that can help researchers develop decentralized, autonomous, and tamper-resistant grid applications. In this work, we explore the use of smart contracts (SCs), a subset of blockchain technology, and analyze their applicability to facilitating the implementation of TES solutions. In particular, we focus on presenting areas of opportunity and potential drawbacks, along with use cases that can benefit from this technology building upon previous research developed by Pacific Northwest National Laboratory and other research organizations. This work builds upon the fundamentals of TES and smart contract technology to develop a series of software templates that can be used by industry to build TES-oriented grid solutions. These templates are intended to be platform agnostic and take into consideration the unique properties of SCs and distributed ledger storage mechanisms to ensure actual code implementations remain aware of the limitations of the technology. The proposed templates have the potential to enable software architects to mix and match components to satisfy their application requirements, thereby reducing the number of resources required to implement blockchain-based solutions. These templates are divided into two main components—data and behavioral models. The data models are intended to help software engineers represent the underlying grid objects along with their properties in a ledger-based storage system. The behavioral models are used to describe the processes and actions that actors within a system must perform to achieve a given outcome such as registering an asset, placing a bid, and performing bid clearances. These two components are documented in a Unified Modeling Language (UML) format and are intended for use in SC-based implementations, with special behavioral considerations to account for the asynchronous properties of the underlying ledger and the typical execution model of smart contracts. Finally, future research ideas and potential extensions to this work are discussed. In particular, known limitations and potential improvements of the developed product are identified and expected to be addressed in future revisions of the template model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2010

Community-Based Services that Facilitate Interoperability and Intercomparison of Precipitation Datasets from Multiple Sources

Over the past 12 years, large volumes of precipitation data have been generated from space-based observatories (e.g., TRMM), merging of data products (e.g., gridded 3B42), models (e.g., GMAO), climatologies (e.g., Chang SSM/I derived rain indices), field campaigns, and ground-based measuring stations. The science research, applications, and education communities have greatly benefited from the unrestricted availability of these data from the Goddard Earth Sciences Data and Information Services Center (GES DISC) and, in particular, the services tailored toward precipitation data access and usability. In addition, tools and services that are responsive to the expressed evolving needs of the precipitation data user communities have been developed at the Precipitation Data and Information Services Center (PDISC) (http://disc.gsfc.nasa.gov/precipitation or google NASA PDISC), located at the GES DISC, to provide users with quick data exploration and access capabilities. In recent years, data management and access services have become increasingly sophisticated, such that they now afford researchers, particularly those interested in multi-data set science analysis and/or data validation, the ability to homogenize data sets, in order to apply multi-variant, comparison, and evaluation functions. Included in these services is the ability to capture data quality and data provenance. These interoperability services can be directly applied to future data sets, such as those from the Global Precipitation Measurement (GPM) mission. This presentation describes the data sets and services at the PDISC that are currently used by precipitation science and applications researchers, and which will be enhanced in preparation for GPM and associated multi-sensor data research. Specifically, the GES-DISC Interactive Online Visualization ANd aNalysis Infrastructure (Giovanni) will be illustrated. Giovanni enables scientific exploration of Earth science data without researchers having to perform the complicated data access and match-up processes. In addition, PDISC tool and service capabilities being adapted for GPM data will be described, including the Google-like Mirador data search and access engine; semantic technology to help manage large amounts of multi-sensor data and their relationships; data access through various Web services (e.g., OPeNDAP, GDS, WMS, WCS); conversion to various formats (e.g., netCDF, HDF, KML (for Google Earth)); visualization and analysis of Level 2 data profiles and maps; parameter and spatial subsetting; time and temporal aggregation; regridding; data version control and provenance; continuous archive verification; and expertise in data-related standards and interoperability. The goal of providing these services is to further the progress towards a common framework by which data analysis/validation can be more easily accomplished.

Liu, Zhong↗
NASA NTRS1999

Cloud 3D Effects Evidenced in Landsat Power Spectra and Autocorrelation Functions

An analysis of nadir reflectivity Fourier spatial power spectra and autocorrelation functions at solar wavelengths and for cloudy conditions has been carried out. The data come from Landsat Thematic Mapper (TM) observations, while Monte Carlo (MC) simulations are used to aid the interpretation of the Landsat results. We show that radiative processes produce consistent signatures on power spectra and autocorrelation functions. The former take a variety of forms not shown or explained in previous observational studies. We demonstrate that the TM spectra can potentially be affected by both radiative "roughening" at intermediate scales (approx. 1 -5 km), being more prevalent at large solar zenith angles, and the already documented radiative "smoothing" at small scales (less than 1 km). These processes are wavelength dependent, as shown by systematic differences between conservative (for cloud droplets) TM band 4 (approx. 0.8 microns) and absorbing band 7 (approx. 2.2 microns): band 7 exhibits more roughening and less smoothing. This is confirmed quantitatively by comparing least-squared fitted power spectral slopes for the two bands. It is also corroborated by a slower decrease with distance of autocorrelation function values for band 4 compared to band 7. The appearance of roughening at large solar zenith angles is a result of side illumination and shadowing and adds an additional complexity to the power spectra. MC spectra are useful in illustrating that scale invariant optical depth fields can produce complex power spectra that take a variety of shapes under different conditions. We show that radiative roughening increases with the decrease of single scattering albedo and with the increase of solar zenith angle (as in the observations). For high Sun there is also a clear shift of the radiative smoothing scale to smaller values as droplet absorption increases. The shape of the power spectrum is sensitive to the magnitude and type of cloud top height variability, with the spectral signatures of decorrelation between reflectance and optical depth at large scales becoming stronger as the magnitude of cloud top variations increase. Finally, the usefulness of power spectral analysis in evaluating the skill of novel optical depth retrieval techniques in removing 3D radiative effects is demonstrated. New techniques using inverse Non-local Independent Pixel Approximation (NIPA) and Normalized Difference of Nadir Reflectivity (NDNR) yield optical depth fields which better match the scale-by-scale variability of the true optical depth field.

Oreopoulos, Lazaros↗
NASA NTRS2012

Using Statistical Multivariable Models to Understand the Relationship Between Interplanetary Coronal Mass Ejecta and Magnetic Flux Ropes

In-situ measurements of interplanetary coronal mass ejections (ICMEs) display a wide range of properties. A distinct subset, "magnetic clouds" (MCs), are readily identifiable by a smooth rotation in an enhanced magnetic field, together with an unusually low solar wind proton temperature. In this study, we analyze Ulysses spacecraft measurements to systematically investigate five possible explanations for why some ICMEs are observed to be MCs and others are not: i) An observational selection effect; that is, all ICMEs do in fact contain MCs, but the trajectory of the spacecraft through the ICME determines whether the MC is actually encountered; ii) interactions of an erupting flux rope (PR) with itself or between neighboring FRs, which produce complex structures in which the coherent magnetic structure has been destroyed; iii) an evolutionary process, such as relaxation to a low plasma-beta state that leads to the formation of an MC; iv) the existence of two (or more) intrinsic initiation mechanisms, some of which produce MCs and some that do not; or v) MCs are just an easily identifiable limit in an otherwise corntinuous spectrum of structures. We apply quantitative statistical models to assess these ideas. In particular, we use the Akaike information criterion (AIC) to rank the candidate models and a Gaussian mixture model (GMM) to uncover any intrinsic clustering of the data. Using a logistic regression, we find that plasma-beta, CME width, and the ratio O(sup 7) / O(sup 6) are the most significant predictor variables for the presence of an MC. Moreover, the propensity for an event to be identified as an MC decreases with heliocentric distance. These results tend to refute ideas ii) and iii). GMM clustering analysis further identifies three distinct groups of ICMEs; two of which match (at the 86% level) with events independently identified as MCs, and a third that matches with non-MCs (68 % overlap), Thus, idea v) is not supported. Choosing between ideas i) and iv) is more challenging, since they may effectively be indistinguishable from one another by a single in-situ spacecraft. We offer some suggestions on how future studies may address this.

Riley, P.↗
NASA NTRS1992

Simultaneous mapping of the unsteady flow fields by Particle Displacement Velocimetry (PDV)

Current experimental and computational techniques must be improved in order to advance the prediction capability of the longitudinal vortical flows shed by underwater vehicles. The generation, development, and breakdown mechanisms of the shed vortices at high Reynolds numbers are not fully understood. The ability to measure hull separated vortices associated with vehicle maneuvering does not exist at present. The existing point-by-point measurement techniques can only capture approximately the large 'mean' eddies but fail to meet the dynamics of small vortices during the initial stage of generation. A new technique, which offers a previously unavailable capability to measure the unsteady cross-flow distribution in the plane of the laser light sheet, is called Particle Displacement Velocimetry (PDV). PDV consists of illuminating a thin section of the flowfield with a pulsed laser. The water is seeded with microscopic, neutrally buoyant particles containing imbedded fluorescing dye which responds with intense spontaneous fluorescence with the illuminated section. The seeded particles in the vortical flow structure shed by the underwater vehicle are illuminated by the pulse laser and the corresponding particle traces are recorded in a single photographic frame. Two distinct approaches were utilized for determining the velocity distribution from the particle traces. The first method is based on matching the traces of the same particle and measuring the distance between them. The direction of the flow can be identified by keeping one of the pulses longer than the other. The second method is based on selecting a small window within the image and finding the mean shift of all the particles within that region. The computation of the auto-correlation of the intensity distribution within the selected sample window is used to determine the mean displacement of particles. The direction of the flow is identified by varying the intensity of the laser light between pulses. Considerable computational resources are required to compute the auto-correction of the intensity distribution. Parallel processing will be employed to speed up the data reduction. A few examples of measured unsteady vortical flow structures shed by the underwater vehicles will be presented.

Huang, Thomas T.↗
DOE OSTI2012

A Dynamically Reconfigurable System for Closed-Loop Measurements of Network Traffic

Streaming network traffic measurement and analysis is critical for detecting and preventing any real-time anomalies in the network. The high speeds and complexity of today's networks, coupled with ever evolving threats, necessitate closing of the loop between measurements and their analysis in real time. The ensuing system demands high levels of programmability and processing where streaming measurements adapt to the changing network behavior in a goal-oriented manner. In this work, we exploit the features and requirements of the problem and develop an application-specific FPGA-based closed-loop measurement (CLM) system. We make novel use of fine-grained partial dynamic reconfiguration (PDR) as underlying reprogramming paradigm, performing low-latency just-in-time compiled logic changes in FPGA fabric corresponding to the dynamic measurement requirements. Our innovative dynamically reconfigurable socket offers 3× logic savings over conventional static solutions, while offering much reduced reconfiguration latencies over conventional PDR mechanisms. Here, we integrate multiple sockets in a highly parallel CLM framework and demonstrate its effectiveness in identifying heavy flows in streaming network traffic. The results using an FPGA prototype offer 100 percent detection accuracy while sustaining increasing link speeds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

SU-C-201-03: Coded Aperture Gamma-Ray Imaging Using Pixelated Semiconductor Detectors

Purpose: Improved localization of gamma-ray emissions from radiotracers is essential to the progress of nuclear medicine. Polaris is a portable, room-temperature operated gamma-ray imaging spectrometer composed of two 3×3 arrays of thick CdZnTe (CZT) detectors, which detect gammas between 30keV and 3MeV with energy resolution of <1% FWHM at 662keV. Compton imaging is used to map out source distributions in 4-pi space; however, is only effective above 300keV where Compton scatter is dominant. This work extends imaging to photoelectric energies (<300keV) using coded aperture imaging (CAI), which is essential for localization of Tc-99m (140keV). Methods: CAI, similar to the pinhole camera, relies on an attenuating mask, with open/closed elements, placed between the source and position-sensitive detectors. Partial attenuation of the source results in a “shadow” or count distribution that closely matches a portion of the mask pattern. Ideally, each source direction corresponds to a unique count distribution. Using backprojection reconstruction, the source direction is determined within the field of view. The knowledge of 3D position of interaction results in improved image quality. Results: Using a single array of detectors, a coded aperture mask, and multiple Co-57 (122keV) point sources, image reconstruction is performed in real-time, on an event-by-event basis, resulting in images with an angular resolution of ∼6 degrees. Although material nonuniformities contribute to image degradation, the superposition of images from individual detectors results in improved SNR. CAI was integrated with Compton imaging for a seamless transition between energy regimes. Conclusion: For the first time, CAI has been applied to thick, 3D position sensitive CZT detectors. Real-time, combined CAI and Compton imaging is performed using two 3×3 detector arrays, resulting in a source distribution in space. This system has been commercialized by H3D, Inc. and is being acquired for various applications worldwide, including proton therapy imaging R&D.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Lattice QCD study of the Boer-Mulders effect in a pion

The three-dimensional momenta of quarks inside a hadron are encoded in transverse momentumdependent parton distribution functions (TMDs). Our work presents an exploratory lattice QCD study of a TMD observable in the pion describing the Boer-Mulders effect, which is related to polarized quark transverse momentum in an unpolarized hadron. The primary goal is to gain insight into the behavior of TMDs as a function of a Collins-Soper evolution parameter, $\hat{ζ}$, which quantifies the rapidity difference between the hadron momentum and a vector describing the trajectory of the struck quark, e.g., in a semiinclusive deep-inelastic scattering (SIDIS) process. The lattice calculation, performed at the pion mass m π = 518 MeV, utilizes a definition of TMDs via hadronic matrix elements of a quark bilocal operator with a staple-shaped gauge connection; in this context, the evolution parameter is related to the staple direction. By parametrizing the aforementioned matrix elements in terms of invariant amplitudes, the problem can be cast in a Lorentz frame suited for the lattice calculation. Aided by the lower mass of the pion, compared to the nucleon studied previously, the present investigation of pion TMD observables constitutes an important step towards the quantitative study of the physically important regime of large relative rapidity where the dependence on $\hat{ζ}$ appears to approach a limit. Even though matching to perturbative evolution equations in $\hat{ζ}$ is not yet available, extrapolations based on Ansätze containing inverse powers of $\hat{ζ}$ yield stable results with an uncertainty as low as 20%, and both upper and lower bounds for the asymptotics are obtained. In passing, the similarity between the Boer-Mulders effects extracted in the pion and the nucleon is indicated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2014

Evaluation of Human and Anthropomorphic Test Device Finite Element Models under Spaceflight Loading Conditions

In an effort to develop occupant protection standards for future multipurpose crew vehicles, the National Aeronautics and Space Administration (NASA) has looked to evaluate the test device for human occupant restraint with the modification kit (THOR‐K) anthropomorphic test device (ATD) in relevant impact test scenarios. With the allowance and support of the National Highway Traffic Safety Administration, NASA has performed a series of sled impact tests on the latest developed THOR‐K ATD. These tests were performed to match test conditions from human volunteer data previously collected by the U.S. Air Force. The objective of this study was to evaluate the THOR‐K finite element (FE) model and the Total HUman Model for Safety (THUMS) FE model with respect to the tests performed. These models were evaluated in spinal and frontal impacts against kinematic and kinetic data recorded in ATD and human testing. Methods: The FE simulations were developed based on recorded pretest ATD/human position and sled acceleration pulses measured during testing. Predicted responses by both human and ATD models were compared to test data recorded under the same impact conditions. The kinematic responses of the models were quantitatively evaluated using the ISO‐metric curve rating system. In addition, ATD injury criteria and human stress/strain data were calculated to evaluate the risk of injury predicted by the ATD and human model, respectively. Results: Preliminary results show well‐correlated response between both FE models and their physical counterparts. In addition, predicted ATD injury criteria and human model stress/strain values are shown to positively relate. Kinematic comparison between human and ATD models indicates promising biofidelic response, although a slightly stiffer response is observed within the ATD. Conclusion: As a compliment to ATD testing, numerical simulation provides efficient means to assess vehicle safety throughout the design process and further improve the design of physical ATDs. The assessment of the THOR‐K and THUMS FE models in a spaceflight testing condition is an essential first step to implementing these models in the computational evaluation of spacecraft occupant safety. Promising results suggest future use of these models in the aerospace field.

Putnam, Jacob P.↗
DOE OSTI2011

Integrated Multiscale Modeling of Molecular Computing Devices

Nanoscience has been one of the major research focuses of the U.S. and much of the world for the past decade, in part because of its promise to revolutionize many fields, including materials, medicine, and electronics. At the heart of this promise is the fact that nanostructured materials can behave radically differently than their macroscopic counterparts (e.g., bulk gold is such an inert metal that it has found applications in such diverse fields as jewelry, biomedical implants and dentistry, whereas gold nanoparticles are highly reactive and are thus useful as nanocatalysts) and have properties that are tunable due to a strong dependence on the size and surface area of the nanostructure. Thus, nanoscience offers a remarkable opportunity to develop new functional systems built around nanostructured materials with unusual and tunable properties and functionality. The transition from nanoscience to nanotechnology becomes possible when nanostructured systems can be made reproducibly by processes that can be implemented on a large scale. The microelectronics industry is one example of an industry that has evolved into the realm of nanotechnology, since the exponential reduction in feature size in computer chips has resulted in feature sizes now under 50nm (45nm in production, 32nm demonstrated; feature size has been going down by a factor of approximately 1/{radical}2 every 18 months as chip density has doubled every 18 months according to Moore's law). Silicon-based microelectronics relies on etching features into a single-crystal silicon substrate by photolithography. As the feature size of silicon-based microelectronics continues to decrease, the continuation of Moore's law to below 20nm feature sizes is being questioned, due to limitations in both the physics of the transistors (leading to unacceptable power dissipation) and doubts about the scalability of top-down photolithography-based manufacturing to such small sizes. There is no doubt that photolithography will some day reach a miniaturization limit, forcing designers of Si-based electronics to pursue increased performance by other means. Any other alternative approach would have the unenviable task of matching the ability of Si technology to pack more than a billion interconnected and addressable devices on a chip the size of a thumbnail. Nevertheless, the prospects of developing alternative approaches to fabricate electronic devices have spurred an ever-increasing pace of fundamental research. One of the promising possibilities is molecular electronics (ME), self-assembled molecular-based electronic systems composed of single-molecule devices in ultra dense, ultra fast molecular-sized components. This project focused on developing accurate, reliable theoretical modeling capabilities for describing molecular electronics devices. The participants in the project are given in Table 1. The primary outcomes of this fundamental computational science grant are publications in the open scientific literature. As listed below, 62 papers have been published from this project. In addition, the research has also been the subject of more than 100 invited talks at conferences, including several plenary or keynote lectures. Many of the goals of the original proposal were completed. Specifically, the multi-disciplinary group developed a unique set of capabilities and tools for investigating electron transport in fabricated and self-assembled nanostructures at multiple length and time scales.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Establishing an isoelectronic line ratio temperature diagnostic for soft X-ray absorption spectroscopy

For diagnosing temperatures of high-energy-density plasmas, relying on the ratio of a pair of isoelectronic spectral lines provides the alternative of ‘‘matched charge-state transits in different elements’’ to the more conventional, ‘‘unmatched charge-state transits in the same-element’’ spectral-line-ratio technique. In contrast to a novel previous establishment of isoelectronic emission-line ratio determination of plasma temperature, this report determines plasma temperature from the ratio of isoelectronic absorption spectral line pairs. Here, the feasibility of this technique is assessed from experimentally acquired transmission spectra, spanning the 7– 15 Å range, through a 0.4 μm MgO-NaF foil, tamped with CH, x-ray-radiation heated by a z-pinch dynamic hohlraum (ZPDH), and backlit by the brief X-ray burst upon imploding-wire stagnation on the Z pulsed-power facility at Sandia National Laboratories. As expected from the slight difference between interstage and isoelectronic absorption processes, a quantitative comparison between the value of isoelectronic-absorption-derived temperature and the value of inter-stage-absorption-derived temperature is shown to yield a well correlated, slight difference in inferred values of plasma temperature associated with local thermodynamic equilibrium.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Wavelength-shifting properties of luminescence nanoparticles for high energy particle detection and specific physics process observation

Here, ultraviolet (UV) photon detection is becoming increasingly important in the quest to understand the fundamental building blocks of our universe. Basic properties of neutrinos and Dark Matter are currently being explored through interactions with noble elements. In response to interactions with fundamental particles, these elements emit scintillation photons in the UV range. However, most available detectors have poor response in the UV so it is typically necessary to shift UV to a wavelength, matching the sensitivity of the viable detectors. We report on development of UV-enhanced photosensors using wavelength-shifting properties of nanoparticles. Several nanoparticle coatings were tested for absorption of UV light with subsequent emission in the visible wavelength for high energy particle detection. ZnS:Mn, Eu, ZnS: Mn, CuCy (Copper Cysteamine) and CdTe nanoparticles all exhibited enhanced detection for wavelengths in the range 200-320 nm in several different tests, while ZnS:Ag and CdS nanoparticle showed little or no enhancement in that range. In addition, various LaF3:Ce nanoparticle concentrations in approximately constant thickness of 2,5-diphenyloxazole (PPO)/polystyrene bases were also tested to optimize the nanoparticle concentration for the best outcome. Our studies indicated that ZnS:Mn, Eu, ZnS: Mn, Cu-Cy, CdTe and LaF 3 :Ce nanoparticles show potential for light detection from fundamental particle interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗