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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Design and Principles of Linear Accelerators and Colliders." in Particle Physics Reference Library, pp. 295-336. Springer, Cham, 2020.

Linear accelerators (linacs) use alternating radiofrequency (RF) electromagnetic fields to accelerate charged particles in a straight line. Linacs were invented about 95 years ago and have seen many significant technical innovations since. A wide range of particle beams have been accelerated with linacs including beams of electrons, positrons, protons, antiprotons, and heavy ions. Linac parameter possibilities include pulsed versus continuous wave, low and high beam powers, low and high repetition rates, low transverse emittance beams, short bunches with small energy spreads, and accelerated multiple bunches in a single pulse. The number of linacs around the world has grown tremendously with thousands of linacs in present use, many for medical therapy, in industry, and for research and development in a broad spectrum of scientific fields. Researchers have developed accelerators for scientific tools in their own right, being awarded several Nobel prizes. Moreover, linacs and particle accelerators in general have enabled many discovery level science experiments in related fields, resulting in many Nobel prizes as well.

Seeman, John↗
DOE OSTI2017

Reflections of a TMS International Scholar: Sharing Research across Cultures and Continents

Here, I was honored to be selected as the 2017 Japan Institute of Metals (JIM)/TMS Young Leaders International Scholar, an opportunity made possible by the TMS Foundation. One of the benefits of receiving this award for me was traveling to Japan to visit the National Institute for Materials Science (NIMS), and attending the 2017 JIM Annual Spring Meeting, held at the Tokyo Metropolitan University.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Bettye Washington Greene: An Industrial Chemist and Inventor Who Lit a Path for Innovation

American civil rights pioneer John Lewis once wrote: “You are a light. You are the light. Never let anyone— any person or any force—dampen, dim or diminish your light.” At a time when the civil rights movement was shedding light on inequalities for African Americans, Dr. Bettye Washington Greene (March 20, 1935 – June 16, 1995) was forging a path that would light the way–figuratively and literally—for generations to come. She was one of the few African American women to earn a Ph.D. in chemistry in the 1960s, an era marked by the passing of the Voting Rights Act of 1965. Washington Greene’s doctoral thesis evaluated light-scattering methods to determine the size of particles, which influences molecular effectiveness, activity, and stability. The fundamental knowledge she provided critically aided the pharmaceutical, catalyst and cosmetics industries [1]. Following her doctoral defense, Bettye went on to become the first African American female employed in a scientific research role at the Dow Chemical Company, where her innovations were awarded three patents.

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

Data-Driven Analysis Tool Plays Critical Role in Climate Neutral Buildings: Improving energy efficiency and reducing emissions

A new web application that advances the science of data-driven, remote building energy analysis to increase the speed and scale of retrofits worldwide could play a key role in reducing greenhouse gas (GHG) emissions and meeting the Paris Agreement's targets. Here, the multi-award-winning Building Efficiency Targeting Tool for Energy Retrofits (BETTER) is a public access web application (better.lbl.gov) sponsored by the U.S. Department of Energy (DOE) and developed by Lawrence Berkeley National Laboratory (Berkeley Lab) and Johnson Controls.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Coordinate velocity and desynchronization of clocks

In this letter, starting from recent experiments about the circular motion of a rotor with an absorber of photons emitted by a Mössbauer source, we want to underline some mathematical aspects in General Relativity framework. We do not want to discuss in detail the different physical interpretations of the experimental results proposed during the recent years and we do not want to propose a new one. Indeed, starting from a paper awarded to Gravity Research Competition 2018, the aim of our work is to analyze three different types of time involved in this experiment linking a term introduced in the above mentioned paper, to the difference between coordinate and physical velocity of light.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

DarkNESS: A skipper-CCD nanosatellite for dark matter searches

The Dark matter Nanosatellite Equipped with Skipper Sensors (DarkNESS) deploys a recently developed skipper-CCD architecture with sub-electron readout noise in low Earth orbit (LEO) to investigate potential signatures of dark matter (DM). The mission addresses two interaction channels: electron recoils from strongly interacting sub-GeV DM and X-rays produced through decaying DM. Orbital observations avoid attenuation that limits ground-based measurements, extending sensitivity reach for both channels. The mission proceeds toward launch following laboratory validation of the instrument. A launch opportunity has been secured through Firefly Aerospace’s DREAM 2.0 program, awarded to the University of Illinois Urbana-Champaign (UIUC). As a result, this will constitute the first use of skipper-CCDs in space and evaluate their suitability for low-noise X-ray and single-photon detection in future space observatories.

Alpine, Phoenix [University of Illinois, Urbana-Ch↗
DOE OSTI2013

Survey Evidence on the Willingness of U.S. Consumers to Pay for Automotive Fuel Economy

Prospect theory, which was awarded the Nobel Prize in Economics in 2002, holds that human beings faced with a risky bet will tend to value potential losses about twice as much as potential gains. Previous research has demonstrated that prospect theory could be sufficient to explain an energy paradox in the market for automotive fuel economy. This paper analyzes data from four random sample surveys of 1,000 U.S. households each in 2004, 2011, 2012 and 2013. Households were asked about willingness to pay for future fuel savings as well as the annual fuel savings necessary to justify a given upfront payment. Payback periods inferred from household responses are consistent over time and across different formulations of questions. Mean calculated payback periods are short, about 3 years, but there is substantial dispersion among individual responses. Calculated payback periods do not appear to be correlated with the attributes of respondents. Respondents were able to quantitatively describe their uncertainty about both vehicle fuel economy and future fuel prices. Simulation of loss averse behavior based on this stated uncertainty illustrate how loss aversion could lead consumers to substantially undervalue future fuel savings relative to their expected value.

energy efficience↗
DOE OSTI2012

Group 10 complexes containing phosphinomethylamine ligands: Synthesis, structural analysis and electrochemical studies

The reaction of [M(triphos)OTf](OTf) (M = Pd, Pt; triphos = (Ph2PCH2CH2)2PPh; OTf = triflate) with one equivalent of a diphenylphosphinomethylamine ligand (PPh2NPh(R), R = Ph or Me) leads to the formation of the M(II) complexes [Pd(triphos)PPh2NPh(R)](OTf)2 (1a, R = Ph; 1b, R = Me) and [Pt(triphos)PPh2NPh(R)]- (OTf)2 (2a, R = Ph; 2b, R = Me). Complexes 1a, 1b, 2a and 2b were obtained in moderate yields and characterized by elemental analysis, 1H, 13C, 31P NMR and X-ray diffraction. The redox behavior of these complexes shows a reversible reduction wave with half-wave potentials ranging from -1.04 to -1.23 V. Electrocatalytic proton reduction studies demonstrate these complexes function as hydrogen production catalysts with turn over frequencies ranging from 120 to 200 s-1. We thank Research Corporation Cottrell Science Award (7293) and Fort Lewis College for financial support of this project. Pacific Northwest National Laboratory collaborators would like to acknowledge the support of the US Department of Energy Basic Energy Sciences’ Chemical Sciences, Geosciences, and Biosciences Division. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

08 HYDROGEN↗
DOE OSTI2026

Joint scheduling of energy, fast and primary frequency response reserves in integrated transmission–distribution networks

Inverter-based distributed energy resources (DERs) connected to distribution networks (DNs) can provide fast frequency support, but their reserve deliverability depends on feeder constraints and differs from synchronous primary frequency response (PFR). Existing transmission–distribution coordination studies usually treat reserve generically or neglect feeder-level feasibility, while frequency-security scheduling studies rarely represent distribution feeders explicitly. This paper develops a bi-level day-ahead scheduling framework for integrated transmission–distribution networks that jointly clears energy, transmission-side PFR, and distribution-side fast frequency response (FFR) under exogenous hourly inertia and largest-loss inputs from an external unit commitment (UC) schedule. The transmission problem is modeled with DC-optimal power flow (OPF) and closed-form second-order cone (SOC) frequency-security constraints, whereas each DN is represented by a reserve-aware branch-flow AC-OPF so that scheduled fast reserves remain deliverable during activation. The bi-level problem is reformulated through Karush–Kuhn–Tucker (KKT) conditions into a mixed-integer SOC program, and a penalty term is used to tighten the distribution-network relaxation. In the reduced test system, lower exogenous inertia increased the required primary response from 179.64 MW to 191.08 MW, distribution-side fast response reduced total frequency-response procurement by up to 4.9%, and neglecting distribution constraints overstated the combined distribution-side energy and reserve award by up to 18%. In the expanded study, the largest case was solved in 2.02 s with a 0.00% optimality gap. Time-domain simulations kept the frequency nadir above 59.0 Hz in all tested hours. These results demonstrate the value of fast-response modeling and distribution-feasible reserve delivery in coordinated market clearing.

Noh, Seung-Gil↗
DOE OSTI2013

National Institutes of Health Funding in Radiation Oncology: A Snapshot

Currently, pay lines for National Institutes of Health (NIH) grants are at a historical low. In this climate of fierce competition, knowledge about the funding situation in a small field like radiation oncology becomes very important for career planning and recruitment of faculty. Unfortunately, these data cannot be easily extracted from the NIH's database because it does not discriminate between radiology and radiation oncology departments. At the start of fiscal year 2013 we extracted records for 952 individual grants, which were active at the time of analysis from the NIH database. Proposals originating from radiation oncology departments were identified manually. Descriptive statistics were generated using the JMP statistical software package. Our analysis identified 197 grants in radiation oncology. These proposals came from 134 individual investigators in 43 academic institutions. The majority of the grants (118) were awarded to principal investigators at the full professor level, and 122 principal investigators held a PhD degree. In 79% of the grants, the research topic fell into the field of biology, 13% in the field of medical physics. Only 7.6% of the proposals were clinical investigations. Our data suggest that the field of radiation oncology is underfunded by the NIH and that the current level of support does not match the relevance of radiation oncology for cancer patients or the potential of its academic work force.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Promotional effect of surface hydroxyls on electrochemical reduction of CO2 over SnOx/Sn electrode

Tin oxide (SnOx) formation on tin-based electrode surfaces during CO2 electrochemical reduction can have a significant impact on the activity and selectivity of the reaction. In the present study, density functional theory (DFT) calculations have been performed to understand the role of SnOx in CO2 reduction using a SnO monolayer on the Sn(112) surface as a model for SnOx. Water molecules have been treated explicitly and considered actively participating in the reaction. The results showed that H2O dissociates on the perfect SnO monolayer into two hydroxyl groups symmetrically on the surface. CO2 energetically prefers to react with the hydroxyl, forming a bicarbonate (HCO3(t)*) intermediate, which can then be reduced to either formate (HCOO*) by hydrogenating the carbon atom or carboxyl (COOH*) by protonating the oxygen atom. Both steps involve a simultaneous C-O bond breaking. Further reduction of HCOO* species leads to the formation of formic acid in the acidic solution at pH < 4, while the COOH* will decompose to CO and H2O via protonation. Whereas the oxygen vacancy (VO) in the monolayer maybe formed by the reduction of the monolayer, it can be recovered by H2O dissociation, resulting in two embedded hydroxyl groups. However, the hydroxylated surface with two symmetric hydroxyls is energetically more favorable for CO2 reduction than the hydroxylated VO surface with two embedded hydroxyls. The reduction potential for the former has a limiting-potential of -0.20 V (RHE), lower than that for the latter (-0.74 V (RHE)). Compared to the pure Sn electrode, the formation of SnOx monolayer on the electrode under the operating conditions promotes CO2 reduction more effectively by forming surface hydroxyls, thereby, providing a new channel via COOH* to the CO formation, although formic acid is still the major reduction product. The work was supported in part by National Natural Sciences Foundation of China (Grant #21373148 and #21206117). The High Performance Computing Center of Tianjin University is acknowledged for providing services to the computing cluster. CC acknowledges the support of 24 China Scholarship Council (CSC). QG acknowledges the support of NSF-CBET program (Award no. CBET-1438440). DM was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. The computations were performed in part using the Molecular Science Computing Facility in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), which is a U.S. Department of Energy national scientific user facility located at Pacific Northwest National Laboratory (PNNL) in Richland, Washington.

bicarbonate↗
DOE OSTI2016

Strategy of the Joint Center for Energy Storage Research to Influence Laboratory Safety Among its Funded Researchers

In 2011, a team at Argonne National Laboratory (Argonne) was preparing a proposal for a Department of Energy (DOE)-funded project that called for the creation of an “Energy Innovation Hub.” The proposal team, well engrained in Argonne's and DOE's safety culture, was also aware of the high profile university laboratory accidents from 2009 and 2010 and many other high profile research laboratory safety incidents. They knew they wanted to influence safety by setting an expectation of safe science across the Hub they proposed. In 2012, the DOE awarded Argonne the contract to create the Hub, now known as the Joint Center for Energy Research (JCESR). JCESR promptly hired and appointed a Safety Lead charged with fulfilling JCESR's vision of influencing safety across their newly created Hub. This article discusses JCESR's implementation of a strategy to influence laboratory safety among its funded researchers.

Influencing Safety↗
DOE OSTI2013

Eppur Si Muove! The 2013 Nobel Prize in Chemistry

The 2013 Nobel Prize in Chemistry has been awarded to Martin Karplus, Michael Levitt, and Arieh Warshel for their work on developing computational methods to study complex chemical systems. Hence, their work has led to mechanistic critical insights into chemical systems both large and small and has enabled progress in a number of different fields, including structural biology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Preliminary physiologically based pharmacokinetic models for benzo[a]pyrene and dibenzo[def,p]chrysene in rodents

Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous environmental contaminants generated as byproducts of natural and anthropogenic combustion processes. Despite significant public health concern, physiologically based pharmacokinetic (PBPK) modeling efforts for PAHs have so far been limited to naphthalene, plus simpler PK models for pyrene, nitropyrene, and benzo[a]pyrene (B[a]P). The dearth of published models is due in part to the high lipophilicity, low volatility, and myriad metabolic pathways for PAHs, all of which present analytical and experimental challenges. Our research efforts have focused upon experimental approaches and initial development of PBPK models for the prototypic PAH, B[a]P, and the more potent, albeit less studied transplacental carcinogen, dibenzo[def,p]chrysene (DBC). For both compounds, model compartments included arterial and venous blood, flow limited lung, liver, richly perfused and poorly perfused tissues, diffusion limited fat, and a two compartment theoretical gut (for oral exposures). Hepatic and pulmonary metabolism was described for both compounds, as were fractional binding in blood and fecal clearance. Partition coefficients for parent PAH along with their diol and tetraol metabolites were estimated using published algorithms and verified experimentally for the hydroxylated metabolites. The preliminary PBPK models were able to describe many, but not all, of the available data sets, comprising multiple routes of exposure (oral, intravenous) and nominal doses spanning several orders of magnitude. Supported by Award Number P42 ES016465 from the National Institute of Environmental Health Sciences. -- Highlights: Black-Right-Pointing-Pointer We present PBPK models for benzo[a]pyrene (B[a]P) and dibenzo[def,p]chrysene (DBC). Black-Right-Pointing-Pointer B[a]P model accurately predicts data from multiple sources over a wide dose range. Black-Right-Pointing-Pointer DBC model was based on the B[a]P model as less chemical specific data is available. Black-Right-Pointing-Pointer DBC model accurately predicted preliminary pharmacokinetic data. Black-Right-Pointing-Pointer DBC model underscored data gaps on metabolism, binding and pharmacokinetics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Determining the biomass fraction of mixed waste fuels: A comparison of existing industry and {sup 14}C-based methodologies

Highlights: • Compares industry standard and {sup 14}C methods for determining bioenergy content of MSW. • Differences quantified through study at an operational energy from waste plant. • Manual sort and selective dissolution are unreliable measures of feedstock bioenergy. • {sup 14}C methods (esp. AMS) improve precision and reliability of bioenergy determination. • Implications for electricity generators and regulators for award of bio-incentives. - Abstract: {sup 14}C analysis of flue gas by accelerator mass spectrometry (AMS) and liquid scintillation counting (LSC) were used to determine the biomass fraction of mixed waste at an operational energy-from-waste (EfW) plant. Results were converted to bioenergy (% total) using mathematical algorithms and assessed against existing industry methodologies which involve manual sorting and selective dissolution (SD) of feedstock. Simultaneous determinations using flue gas showed excellent agreement: 44.8 ± 2.7% for AMS and 44.6 ± 12.3% for LSC. Comparable bioenergy results were obtained using a feedstock manual sort procedure (41.4%), whilst a procedure based on selective dissolution of representative waste material is reported as 75.5% (no errors quoted). {sup 14}C techniques present significant advantages in data acquisition, precision and reliability for both electricity generator and industry regulator.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2016

Dependence of the rate of LiF ion pairing on the description of molecular interaction

We present an analysis of the dynamics of ion-pairing of Lithium Fluoride (LiF) in aqueous solvent using both detailed molecular simulation as well as reduced models within a Gener- alized Langevin Equation (GLE) framework. We explored the sensitivity of the ion-pairing phenomena to the details of descriptions of molecular interaction, comparing two empirical potentials to explicit quantum based density functional theory. We find quantitative differences in the potentials of mean force for ion-pairing as well as time dependent frictions that lead to variations in the rate constant and reactive flux correlation functions. These details reflect differences in solvent response to ion-pairing between different representations of molecular interaction and influence anharmonicity of the dynamic response. We find that the short time anharmonic response is recovered with a GLE parameterization. Recovery of the details of long time response may require extensions to the reduced model. We show that the utility of using a reduced model leads to a straight forward application of variational transition state the- ory concepts to the condensed phase system. The significance of this is reflected in the analysis of committor distributions and the variation of planar hypersurfaces, leading to an improved understanding of factors that determine the rate of LiF ion-pairing. CJM and GKS are supported by the U.S. Department of Energy‘s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest Na- tional Laboratory (PNNL) is operated for the Department of Energy by Battelle. MDB is grateful for the support of Laboratory Directed Research and Development funding under the auspices of PNNL’s Laboratory Initiative Materials Synthesis and Simulation across Scales (MS3). Additional computing resources were generously allocated by PNNL’s Institutional Computing program. EP acknowledges support from PNNL’s Alternate Sponsored Fellowship program and IMPRS Dres- den.Support to P.J. from the Czech Science Foundation (grant P208/12/G016) and the Academy of Sciences (Praemium Academie award) is gratefully acknowledged.

Pluharova, Eva↗
DOE OSTI2020

Experimental and DFT Calculated IR Spectra of Guests in Zeolites: Acyclic Olefins and Host-Guest Interactions

We performed experimental and periodic density functional theory (DFT) IR spectroscopy to investigate the adsorption of acyclic olefins over both acidic and non-acidic zeolites. Two conjugated polyenes, 2,4-dimethyl-1,3-pentadiene (I) and 2,6-dimethyl-2,4,6-octatriene (II) were studied to probe organic intermediates that can form during methanol conversion, and that can lead to deactivating species known collectively as “coke.” We computed vibrational spectra using zeolite-adsorbed and gas-phase models for both neutral and protonated forms of I and II, and compared these DFT results to diffuse reflectance IR Fourier transform (DRIFT) spectra of zeolite-guest systems. Our experimental and computational results are precise enough to pinpoint that the gauche s-cis conformation of species I predominates during adsorption over de-aluminated zeolite beta. Computed zeolite-adsorbed spectra of the protonated species I and II best represent the DRIFT spectra obtained after the adsorption of the olefins on HMOR at 20 ?, with computed bands at 1543 and 1562 cm–1 for molecules I+ and II+, respectively, attributed to the allylic stretching mode, ?(C=C–C+). These computed band frequencies are within 6 cm–1 of experimental data and confirm that the interaction between neutral acyclic olefins and acidic zeolites leads to protonation of the olefin. Comparison of computed spectra of the protonated species in the gas phase to those in the zeolite indicates that the electrostatic interaction between alkenyl and alkadienyl cations and negative zeolite framework does not significantly impact the position of the allylic stretching bands. These results highlight that computed spectroscopy and thermodynamics coupled with experimental spectra can be used for elucidating complex mixtures in zeolites, and certain spectral features of adsorbed olefins can be accurately modeled by gas-phase calculations. ACKNOWLEDGMENTS BM and SMA were supported by the National Science Foundation under Award # CBET-1512442. Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund for support (or partial support) of this research (#589978-ND5, EDH and FCJ). MDB was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Division of Materials Science and Engineering. CJM was supported by the DOE, Office of Science, BES, Division of Chemical Sciences, Geosciences, and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated by Battelle for the U.S. DOE. Computing resources were generously provided through PNNL’s institutional computing (PIC).

Manookian, Babgen↗
DOE OSTI2020

Surface Enhanced Raman Scattering Selectivity in Proteins Arises from Electron Capture and Resonant Enhancement of Radical Species

Plasmon-enhanced Raman scattering is a powerful approach to detecting and characterizing proteins in live and dynamic biological systems. However, the selective detection/enhancement of specific residues as well as spectral diffusion and fluctuations have complicated the interpretation of enhanced Raman spectra and images of biological matter. In this paper, we therefore demonstrate that the amino acid tryptophan (Trp) can capture an electron from an excited plasmon, which generates a radical anion that is resonantly enhanced: a visible excited electronic state slides into resonance upon charging. This surface enhanced resonance Raman scattering (SERRS) mechanism explains the persistence of Trp signatures in the SERS and TERS spectra of proteins. Evidence for this picture includes the observation of visible resonances in the UV-Vis extinction spectrum, changes in the ground state vibrational spectrum, and plasmon-resonance dependent behavior. DFT calculations support the experimental observations. The behavior observed from the free Trp molecule is shown to explain the SERS spectrum of the Trp-cage protein. In effect, resonant Raman scattering from radicals formed through plasmonic excitation represents an under-investigated mechanism that may be exploited for chemical sensing applications. This work was supported by the National Institutes of Health Award R01-GM109988. The authors thank Hannah Shafaat for helpful discussions and providing an azurin sample for comparison. The authors also thank Joel Harris for providing constructive comments on our manuscript.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗