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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Mortality of older construction and craft workers employed at department of energy nuclear sites: Follow‐up through 2016

Abstract Background To determine if construction and trades workers employed at U.S. Department of Energy (DOE) nuclear sites facilities are at significant risk for diseases associated with occupational exposures, we compared the mortality experience of participants in the Building Trades National Medical Screening Program (BTMed) to that of the US population. Methods The cohort includes 24,086 BTMed participants enrolled between 1998 and 2016 and 5203 deaths. Cause‐specific standardized mortality ratios were calculated based on US death rates. Results Mortality was elevated for all causes, all cancers, cancers of the trachea, bronchus, and lung and lymphatic and hematopoietic system, mesothelioma, chronic obstructive pulmonary disease, asbestosis, transportation injuries, and other injuries, particularly those caused by accidental poisoning, suggesting a possible effect of the opioid epidemic. Conclusions Apart from other injuries, mortality patterns were very similar to those reported in the past in this population. Construction workers employed at DOE sites have a significantly increased risk for occupational illnesses. Risks are associated with employment during all time periods covered including possibly after 1990. The cancer risks closely match the cancers identified for DOE compensation from radiation exposures. The high risk of lung cancer supports the value of early lung cancer detection. Continued medical surveillance is important.

Ringen, Knut↗
DOE OSTI2019

Approximate Green’s Function Coupled Cluster A Method Employing Effective Dimension Reduction

The Green’s function coupled cluster (GFCC) method, originally proposed in the early 1990s, is a powerful many-body tool for computing and analyzing the electronic structures of molecular structures and periodic systems, especially when electrons are strongly correlated. However, in order for the GFCC method to become an approach that can be routinely used in the electronic structure calculations, more robust linear algebraic techniques and approximations need to be employed to reduce its extremely high computational overhead. In our recent studies, we showed that the GFCC equation can be numerically solved by seeking solutions of multiple linear systems in the frequency regime of interest, which can be easily distributed in a massively parallel environment, and broaden the avenue for more state-of-the-art numerical linear algebraic tools associated with multiple linear systems to be kicked in to this field. In the present pursuit of this practice, we show a successful application of model order reduction (MOR) techniques in the GFCC framework. Briefly speaking, for a frequency regime of interest that requires a high resolution of spectral function, instead of solving GFCC linear equation in the original dimension for every single frequency point, an easily-solvable linear system model with reduced dimension can be built upon projecting the original GFCC linear system into a subspace, from which the interpolation and extrapolation can give a reasonable approximation to the results of the original GFCC linear equations. Here, we show that the subspace can be properly constructed in an iterative manner from the auxiliary vectors of the GFCC linear equations at some select frequencies inside the frequency regime. During the iterations, the quality of the subspace, as well as the linear system model, can be systematically improved. The approach is tested in this work in terms of the efficiency and accuracy of computing spectral functions for some typical molecular systems including carbon monoxide, 1,3-butadiene, benzene, and adenine molecules. As a byproduct, the high quality linear system model is also found to be able to provide high quality initial guess for the existing linear solver to improve the convergence performance.

Peng, Bo↗
DOE OSTI2023

Spin-squeezing-enhanced dual-species atom interferometric accelerometer employing large momentum transfer for precision test of the equivalence principle

Here, we theoretically investigate the feasibility of applying spin squeezing to a light pulse atom interferometer in the presence of large momentum transfer using off resonant Raman transitions, in order to enhance the sensitivity of accelerometry close to the Heisenberg limit. We also show how to implement this scheme in a dual-species atom interferometer for a precision test of the equivalence principle by measuring the Eötvös parameter, and to identify the spin squeezing protocol that is best suited for such an experiment. For a space borne platform in low Earth orbit, such a scheme may eventually enable the measurement of the Eötvös parameter with a sensitivity of the order of 10 -20 within 150 days when 10 5 atoms are employed in each cycle of the experiment.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

Cobaltocenium derivatives are promising components of the anion exchange membranes due to their excellent thermal and alkaline stability under the operating conditions of a fuel cell. Here we present an efficient modeling approach of assessing the chemical stability of substituted cobaltocenium CoCp 2 + based on the computed electronic structure enhanced by machine learning techniques. Within the aqueous environment, the positive charge of the metal cation is balanced by the hydroxide anion through formation of the CoCp 2 + OH¯ complexes, whose dissociation is studied within the implicit solvent employing density functional theory. The data set of about 118 species based on 42 substituent groups characterized by a range of electron- donating (ED) and electron-withdrawing (EW) properties is constructed and analyzed. Given 12 carefully chosen chemistry-informed descriptors of the complexes and relevant fragments, the stability of the complexes is found to strongly correlate with the energies of the highest occupied and lowest unoccupied molecular orbitals, modulated by a switching function of the Hirshfeld charge. The latter is used as a measure of the electron withdrawing-donating character of the substituents. Based on this observation from the conventional regression analysis, two fully connected, feed-forward neural network (FNN) models with different unit structures, called the chemistry-informed (CINN) and the quadratic (QNN) neural networks, are developed. Both models predict the bond dissociation energies of the cobaltocenium complexes with mean relative errors less than 5.40% and average absolute errors less than 0.94 kcal/mol. The results show the potential of QNN to efficiently capture more complex relationships. Here, the concept of incorporating the domain (chemical) knowledge/insight into the neural network structure paves the way to applications of machine learning techniques with small data sets, ultimately leading to better predictive models compared to the conventional regression analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Employing Lead Thiocyanate Additive to Reduce the Hysteresis and Boost the Fill Factor of Planar Perovskite Solar Cells

Lead thiocyanate in the perovskite precursor can increase the grain size of a perovskite thin film and reduce the conductivity of the grain boundaries, leading to perovskite solar cells with reduced hysteresis and enhanced fill factor. A planar perovskite solar cell with grain boundary and interface passivation achieves a steady-state efficiency of 18.42%.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians

In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N − 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N − 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Evaluation of Smart Grid Technologies Employed for System Reliability Improvement: Pacific Northwest Smart Grid Demonstration Experience

The Pacific Northwest Smart Grid Demonstration (PNWSGD) was a smart grid technology performance evaluation project that included multiple U.S. states and cooperation from multiple electric utilities in the northwest region. One of the local objectives for the project was to achieve improved distribution system reliability. Toward this end, some PNWSGD utilities automated their distribution systems, including the application of fault detection, isolation, and restoration and advanced metering infrastructure. In light of this investment, a major challenge was to establish a correlation between implementation of these smart grid technologies and actual improvements of distribution system reliability. This paper proposes using Welch’s t-test to objectively determine and quantify whether distribution system reliability is improving over time. The proposed methodology is generic, and it can be implemented by any utility after calculation of the standard reliability indices. The effectiveness of the proposed hypothesis testing approach is demonstrated through comprehensive practical results. It is believed that wider adoption of the proposed approach can help utilities to evaluate a realistic long-term performance of smart grid technologies.

Agalgaonkar, Yashodhan P. (ORCID:0000000290061848)↗
DOE OSTI2018

Influence of charge motion and compression ratio on the performance of a combustion concept employing in-cylinder gasoline and natural gas

The present paper represents a small piece of an extensive experimental effort investigating the dual-fuel operation of a light-duty spark ignited engine. Natural gas (NG) was directly injected into the cylinder and gasoline was injected into the intake-port. Direct injection (DI) of NG was used in order to overcome the power density loss usually experienced with NG port-fuel injection (PFI) as it allows an injection after intake valve closing. Having two separate fuel systems allows for a continuum of in-cylinder blend levels from pure gasoline to pure NG operation. The huge benefit of gasoline is its availability and energy density, whereas NG allows efficient operation at high load due to improved combustion phasing enabled by its higher knock resistance. Furthermore, using NG allowed a reduction of carbon dioxide emissions across the entire engine map due to the higher hydrogen-to-carbon ratio. Exhaust gas recirculation (EGR) was used to (a) increase efficiency at low and part-load operation and (b) reduce the propensity of knock at higher compression ratios (CRs) thereby enabling blend levels with greater amount of gasoline across a wider operating range. Two integral engine parameters, CR and in cylinder turbulence levels, were varied in order to study their influence on efficiency, emissions, and performance over a specific speed and load range. Increasing the CR from 10.5 to 14.5 allowed an absolute increase in indicated thermal efficiency of snore than 3% for 7.5% NG (2.5% gasoline) operation at 8 bar net indicated mean effective pressure (IMEP) and 2500 rpm. However, as anticipated, the achievable peak load at CR 14.5 with 100% gasoline was greatly reduced due to its lower knock resistance. The in cylinder turbulence level was varied by means of tumble plates (TPs) as well as an insert for the NG injector that guides the injection "spray" to augment the tumble motion. The usage of TPs showed a significant increase in EGR dilution tolerance for pure gasoline operation, however, no such impact was found for blended operation of gasoline and NG.

Sevik, James↗
DOE OSTI2016

Further Investigation of Employing Binomial Small-Sample Estimator in M-LROM

Reduced Order Modeling (ROM) is essential to enable the identification of the so-called active parameter subspace for high-fidelity models that are employed in computationally intensive analyses such as uncertainty characterization and data assimilation. Given the complexity of models for real-world application, brute force methods to identify the active subspace may not be computationally efficient to realize the value of reduction, since in realistic problems, the full scale model must be executed few hundred times, which may be computationally taxing. Earlier work has introduced a new approach, which represents a further development of our previous work on ROM, referred to as multi-level ROM (M-LROM). In M-LROM, approximate models are employed to identify the active subspace instead of the full scale model. In this summary, we present our recent results on M-LROM, specifically in regard to the construction of reliable error metrics that can bound the errors resulting from the reduction. The idea is to employ a lower fidelity model, i.e., an approximation of the full scale or high fidelity model, to build the active subspace, and via the proposed error bound, the quality of the active subspace can be determined by calculating an upper bound on the errors resulting from the reduction. For this approach to be practical, the error bound must be realistic, implying that it should be close to the actual errors expected, and not much higher. Therefore, an important goal of this summary is to compare different error bounds in terms of the relation between their estimated bounds to the actual errors. In particular, we compare the proposed error bound which numerically construct an estimator using binomial distribution to the widely used small-sample norm estimators. Unlike most probabilistic error estimation methods, the proposed bound employs a binomial distribution to construct the estimator whereas in other conventional methods, the distribution employed is typically the standard Gaussian, normalized over a unit hypersphere as initially proposed by the seminal paper of J. Dixon on random matrix theory. Previous publications provided evidence that the binomial distribution calculates more realistic bounds as compared to the Gaussian distribution, which tends to be conservative, implying that the bound is much bigger than the actual errors, which diminishes the value of the reduction, as now must increase the size of the active subspace to reach the desired upper bound on the reduction errors. This work has provided a rigorous approach by which error bounds on the reduction errors can be established without having to execute the high fidelity model during the construction of the active subspace. The high fidelity model is only need to test the error bound using small number of executions. This methodology paves the way for a more efficient application of ROM to complex engineering models, where standard ROM techniques may be too taxing to optimally realize their value in practical situations. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Temperature-mediated molecular ladder self-assembly employing Diels–Alder cycloaddition

Dynamic covalent self-assembly processes often exhibit poor capacities for error-correction owing to the relatively low connectivity rearrangement rates of dynamic covalent interactions and the common use of reaction conditions where the equilibrium state remains fixed. Here, we report a dynamic covalent self-assembly technique employing temperature, a conventional, externally-applied stimulus, to mediate the hybridization of peptoid oligomers bearing maleimide- and furan-based pendant groups to afford molecular ladders incorporating Diels–Alder adduct-based rungs. By raising or lowing the reaction temperature, this system enables the equilibrium state to be readily varied without altering reagent concentrations. Both triethylamine and the Lewis acidic scandium triflate were examined as candidate reaction catalysts; however, only scandium triflate increased the rate of single strand conversion. Additionally, as the Diels–Alder cycloaddition reaction does not liberate a small molecule, a registry-dependent mass change was effected by employing a base-catalyzed thiol-Michael addition reaction between any un-reacted maleimide pendant groups and a low molecular weight thiol to enable the number of Diels–Alder adduct rungs to be readily determined by mass spectrometry. Finally, by employing a slow temperature ramp from high to low temperature, approximating the thermal cycle employed for nucleic acid hybridization, sequence-selective hybridization between model, tetra-functional precursor strands was demonstrated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Employment Effects of Hydrogen and Fuel Cells: Phase 1 Report, Fuel Cell Electric Vehicles

This report describes employment impacts associated with the manufacture, distribution and sale (MDS) of light-duty fuel cell electric vehicles (FCEVs) under a mid-range scenario of market development and uptake. Termed “gross” employment, these estimates include direct and indirect, full-time and part-time jobs associated with manufacturing, distributing and selling FCEVs, but not the consequent reduction in employment resulting from reduced demand for conventional vehicles (i.e., displaced employment). The latter estimates are included in a forthcoming technical memorandum documenting Phase 2 of this study.

08 HYDROGEN↗
DOE OSTI2019

Internship Programs - Mutual Benefits for Employers and Students - 19074

An Internship program can be a mutual benefit to both students and employers when successfully managed. It affords students with the opportunity to enhance specialized skills in their selected profession while also gaining tangible experience, knowledge, and financial support in a true professional work setting. In addition, it can provide an employer a return on investment by receiving a trial period with potential up-and-coming talent. It is an opportunity for employers to introduce new and diversified ideas while reducing recruitment costs. This paper attempts to demonstrate how having an Internship Program can positively influence both students and employers. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗