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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

SSC Engineering Analysis

A package for the automation of the Engineering Analysis (EA) process at the Stennis Space Center has been customized. It provides the ability to assign and track analysis tasks electronically, and electronically route a task for approval. It now provides a mechanism to keep these analyses under configuration management. It also allows the analysis to be stored and linked to the engineering data that is needed to perform the analysis (drawings, etc.). PTC s (Parametric Technology Corp o ration) Windchill product was customized to allow the EA to be created, routed, and maintained under configuration management. Using Infoengine Tasks, JSP (JavaServer Pages), Javascript, a user interface was created within the Windchill product that allows users to create EAs. Not only does this interface allow users to create and track EAs, but it plugs directly into the out-ofthe- box ability to associate these analyses with other relevant engineering data such as drawings. Also, using the Windchill workflow tool, the Design and Data Management System (DDMS) team created an electronic routing process based on the manual/informal approval process. The team also added the ability for users to notify and track notifications to individuals about the EA. Prior to the Engineering Analysis creation, there was no electronic way of creating and tracking these analyses. There was also a feature that was added that would allow users to track/log e-mail notifications of the EA.

Ryan, Harry↗
NASA NTRSDate not supplied

Moon to Mars (M2M): Exploration Atmosphere

As humans leave the bounds of Earth to explore the lunar surface and beyond, crew will don extravehicular activity (EVA) suits to learn more about these extraterrestrial environments, establish sustained presence, and perform needed upgrades and maintenance to their space vehicle and habitation systems. Spacefaring vehicle and habitation design will need to support these EVA excursions while ensuring crew health and safety. A crucial technological design advancement towards this goal is the use of a lower pressure exploration atmosphere (EA) that enables high efficiency EVA, rather than the sea level atmosphere of 14.7 psia, 21% oxygen (O 2 ) found on the International Space Station, Shuttle, and most other Russian and Chinese space vehicles and stations. Early space vehicles (Mercury through Apollo Programs) used a 5 psia, 100% O 2 environment, which eliminated the need for pre-EVA denitrogenation protocols, simplified the life support system to a single gas, and saved structural mass. For longer duration missions (Skylab), a diluent gas was added, changing the atmosphere to 5 psia, 70-74% O 2 to prevent atelectasis while remaining normoxic. As in-flight science became a top priority, Shuttle and ISS atmospheres were chosen to operate at sea level allowing for simpler ground-based study control conditions. Consequently this led to long pre-EVA denitrogenation protocols involving up to 4 hours of O 2 prebreathe because the EVA suit still operated at a low pressure of 4.3 psid. To increase operational efficiency, the Shuttle was retroactively certified to operate using 10.2 psia, 26.5% O 2 , reducing O 2 prebreathe time to 40-75 min. Current plans for M2M habitats on the Lunar surface require EVA, thus EA recommendation became 8 psia and 32% O 2 but was revised to 8.2 psia and 34% O 2 to decrease hypoxia exposure. Unfortunately, the benefits of EA in support of safe and efficient EVAs comes with the challenge of fire management in a higher-than-normal O 2 % environment. Although known for decades, the recommended forward work to address fire management has only recently begun. Current flammability tests include examining material propagation and ignition sources as well as fire mitigation processes to better understand these properties for proposed new EA environments. Fire safety, DCS risk, and mission design all contribute to the multifaceted parameters of EA. Thus while it is clear that EA is required to achieve the goals of future exploratory space missions, final specifications are still being evaluated for optimizing crew health and safety.

space atmosphere↗
DOE OSTI2017

Electron-acoustic rogue waves in a plasma with Tribeche–Tsallis–Cairns distributed electrons

The problem of electron-acoustic (EA) rogue waves in a plasma consisting of fluid cold electrons, nonthermal nonextensive electrons and stationary ions, is addressed. A standard multiple scale method has been carried out to derive a nonlinear Schrödinger-like equation. The coefficients of dispersion and nonlinearity depend on the nonextensive and nonthermal parameters. The EA wave stability is analyzed. Interestingly, it is found that the wave number threshold, above which the EA wave modulational instability (MI) sets in, increases as the nonextensive parameter increases. As the nonthermal character of the electrons increases, the MI occurs at large wavelength. Moreover, it is shown that as the nonextensive parameter increases, the EA rogue wave pulse grows while its width is narrowed. The amplitude of the EA rogue wave decreases with an increase of the number of energetic electrons. In the absence of nonthermal electrons, the nonextensive effects are more perceptible and more noticeable. In view of the crucial importance of rogue waves, our results can contribute to the understanding of localized electrostatic envelope excitations and underlying physical processes, that may occur in space as well as in laboratory plasmas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Strategy making and power in environmental assessments. Lessons from the establishment of an out-of-town shopping centre in Vaesteras, Sweden

This paper seeks to provide deeper insights into how EA ineffectiveness is produced in land use planning practice. This is explored in a study of local development planning in the city of Vaesteras, Sweden. The case in question is the development of a large out-of-town shopping centre, propelled by the establishment of a new IKEA furniture store. The Healey (2007) framework of planning as strategy making is applied as an analytical framework, together with a focus on power-knowledge relations. In the analysis, we identify a range of mechanisms that produced ineffectiveness by limiting the role of environmental knowledge throughout the planning process. The specific mechanisms we identified were related to the overall consensus perspective in local development strategies and plans, a lack of concretisation and integration of various policies and strategies, a range of exclusion mechanisms and an overall focus on mitigation and benefits of the process in question. In practice, these mechanisms were closely intertwined. Our main conclusion is, consequently, that increased effectiveness of EA would require fundamental transformation of the norms, frameworks and routines that implicitly and explicitly guide land use planning in practice. - Highlights: Black-Right-Pointing-Pointer We analyse how EA-ineffectiveness is produced in land use planning practice. Black-Right-Pointing-Pointer Several mechanisms produce EA-ineffectiveness throughout the whole planning process. Black-Right-Pointing-Pointer These mechanisms are often closely intertwined and mutually reinforcing each other. Black-Right-Pointing-Pointer Enhancing EA-effectiveness requires a fundamental shift of the norms, frameworks and routines shaping planning practice.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Power and environmental assessment: Introduction to the special issue

The significance of politics and power dynamics has long been recognised in environmental assessment (EA) research, but there has not been sustained attention to power, either theoretically or empirically. The aim of this special issue is to encourage the EA community to engage more consistently with the issue of power. The introduction represents a ground-clearing exercise intended to clarify the terms of the debate about power in the EA field, and to contribute to the development of a research agenda. Research trends in the field are outlined, and potential analytic and normative lines of inquiry are identified. The contributions to this special issue represent contrasting conceptual and methodological approaches that navigate the analytical and normative terrain of power dynamics in EA. Together, they demonstrate that power cannot be removed from EA policy or practices, and is a necessary research focus for the development of the field. - Highlights: Black-Right-Pointing-Pointer Introduces the themed section on power Black-Right-Pointing-Pointer Provides an overview of the papers in the themed section Black-Right-Pointing-Pointer Identifies research trends and directions for future research.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Bibliometric analysis of global environmental assessment research in a 20-year period

Based on the samples of 113,468 publications on environmental assessment (EA) from the past 20 years, we used a bibliometric analysis to study the literature in terms of trends of growth, subject categories and journals, international collaboration, geographic distribution of publications, and scientific research issues. By applying thresholds to network centralities, a core group of countries can be distinguished as part of the international collaboration network. A frequently used keywords analysis found that the priority in assessment would gradually change from project environmental impact assessment (EIA) to strategic environmental assessment (SEA). Decision-theoretic approaches (i.e., environmental indicator selection, life cycle assessment, etc.), along with new technologies and methods (i.e., the geographic information system and modeling) have been widely applied in the EA research field over the past 20 years. Hot spots such as “biodiversity” and “climate change” have been emphasized in current EA research, a trend that will likely continue in the future. The h-index has been used to evaluate the research quality among countries all over the world, while the improvement of developing countries' EA systems is becoming a popular research topic. Our study reveals patterns in scientific outputs and academic collaborations and serves as an alternative and innovative way of revealing global research trends in the EA research field.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Anion photoelectron spectroscopic and relativistic coupled-cluster studies of uranyl dichloride anion, UO 2 Cl 2 –

A joint relativistic coupled-cluster and experimental photoelectron (PE) spectroscopic study of the uranyl dichloride anion, UO 2 Cl 2 – , is reported. Sophisticated electronic-structure calculations predict the photodetachment of UO 2 Cl 2 – to involve a U 5f electron and to be followed by significant geometry relaxation. Therefore, the adiabatic electron affinity (EA a ) of the uranyl dichloride neutral molecule, UO 2 Cl 2 , and the vertical detachment energy (VDE) of its anion, UO 2 Cl 2 – , provide valuable information about its uranium 5f orbital energies. The EA a value was computed to be 3.15 eV. The VDE value was calculated to be 3.55 eV by augmenting the computed EA a with a shift derived from a Franck–Condon simulation using coupled-cluster potential energy surfaces. Here, the VDE, which corresponds to the highest intensity peak in the PE spectrum, was measured to be 3.69 ± 0.20 eV, in good agreement with the computed value. The origin transition in the PE spectrum, whose electron binding energy corresponds to the EA a , was assigned to the feature at 3.2 ± 0.20 eV, consistent with the computed EA a .

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Correlative acoustic time-of-flight spectroscopy and X-ray imaging to investigate gas-induced delamination in lithium-ion pouch cells during thermal runaway

It remains difficult to detect internal mechanical deformation and gas-induced degradation in lithium-ion batteries, especially outside specialized diagnostics laboratories. In this work, we demonstrate that electrochemical acoustic time-of-flight (EA-ToF) spectroscopy can be used as an insightful and field-deployable diagnostic/prognostic technique to sense the onset of failure. A 210 mAh commercial lithium-ion cell undergoing thermal abuse testing is probed with in situ and operando EA-ToF spectroscopy, together with simultaneous fractional thermal runaway calorimetry (FTRC) and synchrotron X-ray imaging. The combination of X-ray imaging and EA-ToF analysis provides new understanding into the through-plane mechanical deformation in lithium-ion batteries through direct visualisation and the acoustic ToF response. Internal structural changes, such as gas-induced delamination, are identified using EA-ToF spectroscopy due to variations in the attenuation and signal peak shifts. This is corroborated using X-ray imaging, demonstrating EA-ToF spectroscopy as a promising technique for detecting onset of battery failure.

25 ENERGY STORAGE↗
DOE OSTI2020

Relating Geometric Nanoconfinement and Local Molecular Environment to Diffusion in Ionic Polymer Membranes

Understanding structure-diffusion relationships in ionic polymer membranes not only illuminates fundamental mechanisms for membrane transport, but also informs further membrane development. In this study, we employ NMR diffusometry and molecular dynamics (MD) simulations to investigate diffusion coefficients and activation energies of diffusion (Ea) for both a lithium-form perfluorosulfonic acid membrane and aqueous solutions of lithium triflate. NMR shows that, at high water/ion molar ratio (?), Ea for water diffusion is slightly lower in the membrane than in solution. Conversely, membrane transport exhibits much higher Ea at low hydration as compared to solutions. MD simulations of a model system consisting of carbon nanotubes with varying diameter reveal that Ea of diffusion clearly relates to both the geometric nanoconfinement of the hydrophilic pathways in the membrane as well as the local molecular environment. These results demonstrate that Ea of diffusion can serve as a revelatory tool for the study of molecular transport processes and the coupling of morphology with transport at the nanoscale. This study thus provides new insights and new experimental and computational models for understanding transport in a wide range of polymer membranes, such as those used in molecular separations applications.

Zhang, Rui↗
DOE OSTI2013

Substituent effects in a series of 1,7-C[subscript 60](R[subscript F])[subscript 2] compounds (R[subscript F] = CF[subscript 3], C[subscript 2]F[subscript 5], n-C[subscrip 3]F[subscript 7], i-C[subscript 3]F[subscript 7], n-C[subscript 4]F[subscript 9], s-C[subscript 4]F[subscript 9], n-C[subscript 8]F[subscript 17]): electron affinities, reduction potentials and E(LUMO) values are not always correlated

A series of seven structurally-similar compounds with different pairs of R{sub F} groups were prepared, characterized spectroscopically, and studied by electrochemical methods (cyclic and square-wave voltammetry), low-temperature anion photoelectron spectroscopy, and DFT calculations (five of the compounds are reported here for the first time). This is the first time that a set of seven R{sub F} groups have been compared with respect to their relative effects on E{sub 1/2}(0/-), electron affinity (EA), and the DFT-calculated LUMO energy. The compounds, 1,7-C{sub 60}(R{sub F}){sub 2} (R{sub F} = CF{sub 3}, C{sub 2}F{sub 5}, i-C{sub 3}F{sub 7}, n-C{sub 3}F{sub 7}, s-C{sub 4}F{sub 9}, n-C{sub 4}F{sub 9} and n-C{sub 8}F{sub 21}), were found to have statistically different electron affinities (EA), at the {+-}10 meV level of uncertainty, but virtually identical first reduction potentials, at the {+-}10 mV level of uncertainty. The lack of a correlation between EA and E{sub 1/2}(0/-), and between E(LUMO) and E{sub 1/2}(0/-), for such similar compounds is unprecedented and suggests that explanations for differences in figures of merit for materials and/or devices that are based on equating easily measurable E{sub 1/2}(0/-) values with EAs or E(LUMO) values should be viewed with caution. The solubilities of the seven compounds in toluene varied by nearly a factor of six, but in an unpredictable way, with the C{sub 2}F{sub 5} and s-C{sub 4}F{sub 9} compounds being the most soluble and the i-C{sub 3}F{sub 7} compound being the least soluble. The effects of the different R{sub F} groups on EAs, E(LUMO) values, and solubilities should help fluorine chemists choose the right R{sub F} group to design new materials with improved morphological, electronic, optical, and/or magnetic properties.

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

Resolving buried optoelectronic features in metal halide perovskites via modulation spectroscopy studies

As research on both bulk and low dimensional metal halide perovskites (MHPs) continues to grow, the tools necessary to gain insights into their exotic and highly convoluted optoelectronic features must also expand. Electroabsorption (EA) is a modulation spectroscopy technique that is exceptionally valuable at deconvoluting overlapping spectral features as well as discerning between different electronic environments in semiconductors. This review outlines the critical shortcomings of traditional optical spectroscopy in determining essential properties such as the bandgap and exciton binding energy. In this report we provide a brief overview of the working principles of EA, focusing on the differences between bound and unbound charge carriers that result in unique behavior when interacting with an applied electric field. We discuss key studies highlighting the unique characterization available when coupling EA spectroscopy with traditional steady-state optical tools to investigate interesting and complex optical features in MHPs. We conclude that EA is a crucial tool for pushing the boundaries of our understanding of the optoelectronic properties of MHP thin films. When other optical characterization methods fall short in the richness of data provided, EA can bridge the knowledge gap to provide a complete optoelectronic characterization of novel MHPs and deepen the understanding of current structures and compositions as a function of their structural and morphological dimensionality.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2013

Inverse bremsstrahlung heating rate in xenon clusters in the eikonal approximation

We report inverse bremsstrahlung (IB) heating rates in the eikonal approximation (EA). The present analysis is performed using the plasma-screened Rogers and Debye potentials for Xe clusters with two different charge states (6 and 10). We compare the eikonal results with the first Born approximation (FBA) and classical-simulation (CL-sim) (Moll et al., Phys. Plasmas 19, 033303 (2012)) calculations for clusters in infrared light. Calculations have been performed for the field strength of 2.6 Multiplication-Sign 10{sup 8} V/cm. We find that compared to the FBA and CL-sim methods, the IB heating rate in the EA is less sensitive to the choice of the two potentials considered here. The present EA calculation shows that the influence of the inner structure of atomic ion on the heating rate is more prominent for the smaller ion charge (Xe{sup 6+}). In the case of low laser field approximation based on the elastic transport cross sections, it is seen that in contrast to the FBA and classical methods, the heating rate predicted by the EA does not deviate much all over the range of mean kinetic energy of electrons (20-500 eV) considered here for both the charge states of xenon (Xe{sup 6+} and Xe{sup 10+}). Furthermore, for the Rogers potential, EA is found to be in closer agreement with the classical method than the FBA. We also compare the results of the IB heating rate using the present and low-field approximation approaches to the above three methods and observe that the magnitudes of the IB heating rate calculated in the low field approximation are, in general, higher than the corresponding values predicted by the present approach for both the electron-ion potentials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Twisted electron-acoustic waves in plasmas

In the paraxial limit, a twisted electron-acoustic (EA) wave is studied in a collisionless unmagnetized plasma, whose constituents are the dynamical cold electrons and Boltzmannian hot electrons in the background of static positive ions. The analytical and numerical solutions of the plasma kinetic equation suggest that EA waves with finite amount of orbital angular momentum exhibit a twist in its behavior. The twisted wave particle resonance is also taken into consideration that has been appeared through the effective wave number q{sub eff} accounting for Laguerre-Gaussian mode profiles attributed to helical phase structures. Consequently, the dispersion relation and the damping rate of the EA waves are significantly modified with the twisted parameter η, and for η → ∞, the results coincide with the straight propagating plane EA waves. Numerically, new features of twisted EA waves are identified by considering various regimes of wavelength and the results might be useful for transport and trapping of plasma particles in a two-electron component plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn

A relativistic coupled-cluster version of the Feller-Peterson-Dixon (FPD) composite method was previously used to accurately calculate the first ionization potentials (IP) and electron affinities (EAs) of the post-d, p-block elements Ga–Rn. Complete basis set (CBS) extrapolations including outer-core correlation at the CCSD(T) level of theory were combined with contributions from higher order electron correlation up to CCSDTQ, quantum electrodynamic effects (Lamb shift), and spin-orbit (SO) coupling including the Gaunt contribution. Several methods for including SO were investigated, in which all involved the four-component (4c) Dirac-Coulomb (DC) Hamiltonian. Here, the treatment of SO coupling was the contribution that limited the final accuracy of the present results. In the cases where 4c-DC-CCSD(T) could be reliably used for the SO contributions, the final composite IPs and EAs agreed with the available experimental values to within an unsigned average error of just 0.16 and 0.20 kcal/mol, respectively. In all cases the final IPs and EAs were within 1 kcal/mol of the available experimental values, except for the EAs of the group 13 elements (Ga, In, Tl), where the currently accepted experimental values appear to be too large by as much as 4 kcal/mol. The values predicted in this work, which have estimated uncertainties of ±0.5 kcal/mol, are 5.25 (Ga), 7.69 (In), and 7.39 (Tl) kcal/mol. For the EAs of Po and At, which do not have experimental values, the current calculations predict values of 34.2 and 55.8 kcal/mol with estimated uncertainties of ±0.6 and ±0.3 kcal/mol, respectively.

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

SLUDGE BATCH 7B GLASS VARIABILITY STUDY

The Defense Waste Processing Facility (DWPF) is preparing to initiate processing Sludge Batch 7b (SB7b). In support of the upcoming processing, the Savannah River National Laboratory (SRNL) provided a recommendation to utilize Frits 418 with a 6% Na{sub 2}O addition (26 wt% Na{sub 2}O in sludge) and 702 with a 4% Na{sub 2}O addition (24 wt% Na{sub 2}O in sludge) to process SB7b. This recommendation was based on assessments of the compositional projections for SB7b available at the time from the Savannah River Remediation (SRR). To support qualification of SB7b, SRNL executed a variability study to assess the applicability of the current durability models for SB7b. The durability models were assessed over the expected composition range of SB7b, including potential caustic additions, combined with Frits 702 and 418 over a 32-40% waste loading (WL) range. Thirty four glasses were selected based on Frits 418 and 702 coupled with the sludge projections with an additional 4-6% Na{sub 2}O to reflect the potential caustic addition. Six of these glasses, based on average nominal sludge compositions including the appropriate caustic addition, were developed for both Frit 418 and Frit 702 at 32, 36 and 40% WL to provide coverage in the center of the anticipated SB7b glass region. All glasses were fabricated and characterized using chemical composition analysis, X-ray diffraction (XRD) and the Product Consistency Test (PCT). To comply with the DWPF Glass Product Control Program, a total of thirty four glasses were fabricated to assess the applicability of the current DWPF PCCS durability models. Based on the measured PCT response, all of the glasses were acceptable with respect to the Environmental Assessment (EA) benchmark glass regardless of thermal history. The NL[B] values of the SB7b variability study glasses were less than 1.99 g/L as compared to 16.695 g/L for EA. A small number of the D-optimally selected 'outer layer' extreme vertices (EV) glasses were not predictable using the current Product Composition Control System (PCCS) models for durability, but were acceptable compared to the EA glass when tested. These glasses fell outside of the lower 95% confidence band, which demonstrates conservatism in the model. A few of the glasses fell outside of the upper 95% confidence band; however, these particular glasses have normalized release values that were much lower than the values of EA and should be of no practical concern. Per the requirements of the DWPF Glass Product Control Program, the PCCS durability models have been shown to be applicable to the SB7b sludge system with a range of Na{sub 2}O concentrations blended with Frits 418 or 702. PCT results from the glasses fabricated as part of the variability study were shown to be predictable by the current DWPF PCCS models and/or acceptable with respect to the EA benchmark glass regardless of thermal history or compositional view.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Risks to Ecological Receptors Posed by Contaminants of Potential Concern in the Lower Three Runs Cooling Ponds and Canals

The upper portion of Lower Three Runs includes several ponds, reservoirs, and canals that were formerly used as a cooling system for nuclear production reactors. This area was divided into nine exposure areas (EAs) for the assessment of environmental contamination resulting from past reactor operations and other industrial processes. A tiered screening process identified several contaminants of potential concern including aluminum, cyanide, lead, manganese, mercury, DDD, DDE, and DDT. Risks posed by these contaminants to ecological receptors (river otter, belted kingfisher, raccoon, and blue heron) were assessed using contaminant exposure models that estimated contaminant intake resulting from ingestion of food, water, and sediment/ soil and compared these intakes with toxicity reference values (TRVs). The contaminant exposure models showed that the TRVs were not exceeded in the otter model, exceeded by aluminum in EA 7 (Pond 2 and associated canals) in the raccoon model, and exceeded by mercury in EAs 2, 3 (Pond B), 6 (Par Pond), and 8 (Ponds 4 and 5 and Canal to Pond C) in both the kingfisher and blue heron models. Hazard quotients (total exposure dose divided by the TRV) were 2.8 for aluminum and 1.7- 3.6 for mercury. The primary route of exposure for aluminum was the ingestion of soil, and the primary route of exposure for mercury was the ingestion of mercury contaminated fish. Elevated levels of mercury in fish were at least partly the result of the aerial deposition of mercury onto Lower Three Runs and its watershed. The atmospheric deposition of mercury creates pervasive contamination in fish throughout the Savannah River basin. Another possible source of mercury was the discharge of mercury contaminated Savannah River water into the Lower Three Runs cooling ponds and canals during previous years of reactor operation. This contamination originated from industries located upstream of the SRS. The aluminum exceedance for the raccoon was likely the result of naturally high aluminum levels in SRS soils rather than SRS operations. Aluminum exceedances have previously been observed in relatively undisturbed background locations as well as areas affected by SRS operations. Aluminum exceedances are more likely with the raccoon than the other receptors because it consumes more soil as a result of its feeding habits. Sensitivity analysis showed that model uncertainty can be reduced by adequate sampling of key variables (e.g., fish and sediments). Although sediment samples were collected from all EAs, fish samples were not collected from three EAs and some analytes (pesticides and cyanide) were not measured in fish. Water-to-fish concentration ratios were used to estimate contaminant levels in fish when direct measurements from fish were unavailable; however, such estimates are potentially less accurate than direct measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Negative Ion Formation in Complex Heavy Systems

The project’s primary objective is to gain a fundamental theoretical understanding of the near-threshold electron attachment mechanism in low energy electron elastic scattering from complex heavy systems through the calculation of integral and differential cross sections and extract reliable electron affinities (EAs). The complex angular momentum (CAM), also known as Regge-pole methodology wherein is fully embedded the crucial electron-electron correlations and the core polarization interaction, is used for the investigations. Regge trajectories allow us to probe electron attachment at the fundamental level near threshold, thereby uncovering new manifestations, including the mechanism of nanocatalysis, and determine reliable EAs. Low-energy electron elastic scattering total cross sections (TCSs) for the lanthanide and actinide atoms and the fullerene molecules are calculated. From the TCSs ground, metastable and excited states anionic binding energies (BEs) are extracted and compared with the available measured and/or calculated EAs. Significantly, our calculated ground state anionic BEs correspond to the theoretically challenging to calculate EAs and they are used to assess the reliability of existing EAs. Doubly charged negative ions of atoms and molecules are proposed as novel tunable catalysts and demonstrated in the oxidation of water into peroxide. Negatively charged fullerene molecules are used to catalyze water oxidation to peroxide and water synthesis from H 2 and O 2 as well. Violation of time-reversal and particle-hole symmetries in strongly correlated Fermi systems are reviewed with the collaboration involving the International Laboratory of Fermi Condensation.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1989

Theoretical study of the structures and electron affinities of the dimers and trimers of the group IB metals (Cu, Ag, and Au)

The molecular structure of both the neutral and negatively charged diatomic and triatomic systems containing the Cu, Ag, and Au metals are determined from ab initio calculations. For the neutral triatomic systems, the lowest energy structure is found to be triangular. The relative stability of the 2A1 and 2B2 structures can be predicted simply by knowing the constituent diatomic bond distances and atomic electron affinities (EAs). The lowest energy structure is linear for all of the negative ions. For anionic clusters containing Au, the Au atom(s) preferentially occupy the terminal position(s). The EAs of the heteronuclear systems can be predicted relatively accurately from a weighted average of the corresponding homonuclear systems. Although the theoretical EAs are systematically too small, accurate predictions for the EAs of the triatomics are obtained by uniformly scaling the ab initio results using the accurate experimental EA values available for the atoms and homonuclear diatomics.

Bauschlicher, Charles W., Jr.↗