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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Mass energy-absorption coefficients and average atomic energy-absorption cross-sections for amino acids in the energy range 0.122-1.330 MeV

Mass attenuation coefficients of amino acids such as n-acetyl-l-tryptophan, n-acetyl-l-tyrosine and d-tryptophan were measured in the energy range 0.122-1.330 MeV. NaI (Tl) scintillation detection system was used to detect gamma rays with a resolution of 8.2% at 0.662 MeV. The measured attenuation coefficient values were then used to determine the mass energy-absorption coefficients (σ{sub a,en}) and average atomic energy-absorption cross sections (μ{sub en}/ρ) of the amino acids. Theoretical values were calculated based on XCOM data. Theoretical and experimental values are found to be in good agreement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

International Government Collaboration in ISD (In Situ Decommissioning/In Situ Disposal) - 19261

In situ decommissioning (ISD) is considered by IAEA as the permanent entombment of a legacy facility in 'a structurally long lived material' (e.g. concrete) and is considered a solution only under 'exceptional circumstances' (e.g. following a severe accident). However, this definition of ISD as 'only' entombment is not universally accepted; the approach has been implemented as a decommissioning approach by the US Dept of Energy in the past decade at the Savannah River Site (P and R reactors)2,3, the Hanford site (U Canyon) and at the Idaho site (CP601, CP640 and CP633). The application of ISD outside of the United States has been much less common for large facilities although its use for underground substructures (e.g. discarded pipelines) is commonplace. Proponents of ISD consider it beneficial since it eliminates the need to remove, package and transport contaminated equipment from a nuclear legacy site to a disposal facility and it maximizes the use of an existing nuclear site footprint by consolidating equipment in one place. ISD is considered to offer major safety benefits to both workers and the public, as well as major cost and schedule benefits to Government. Opponents of the approach cite the fact that, following ISD, the decommissioned facility has effectively become a long-term waste disposal site and that regulations pertaining to long term waste disposal have been circumvented. Given the increasing pressure on environmental cleanup budgets and schedules around the world, countries such as the United Kingdom, Canada and Japan are considering ISD in its various forms as a potential path forward for decommissioning certain facilities in lieu of the more traditional approaches of either deferred decommissioning or immediate decontamination/demolition. To address this emerging area of decommissioning, a Governmental Technical Information Exchange meeting was held in December 2017 at the DOE Savannah River Site in Aiken, SC, to bring together responsible parties from the US Dept of Energy (DOE), Atomic Energy of Canada Ltd (AECL), the UK Nuclear Decommissioning Authority (NDA) and the Japanese Atomic Energy Agency (JAEA) and those countries' respective regulatory agencies to share information about respective 'best practices' and challenges with ISD. Representatives from organizations such as IAEA and US Nuclear Regulatory Commission (US NRC) also participated to discuss their organizations' perspectives and position on ISD. Following the meeting, a series of Working Groups were established which have continued the dialogue in three key areas 5; - ISD-Defined: Identify and share case-specific ISD solutions which allows for the full spectrum of needs and which demonstrate that 'entombment' is not the only definition of 'ISD'. - Regulatory - Share and discuss regulatory concerns and challenges with ISD; - Benchmarking - Share information to support informed and transparent decision-making in ISD. This paper discusses the plans for ISD in some of the countries involved in the December meeting and provides an update on the topics being discussed, and progress being made, by the Working Groups that were formed at the meeting. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2007

Comparison of the Atomic Oxygen Erosion Depth and Cone Height of Various Materials at Hyperthermal Energy

Atomic oxygen readily reacts with most spacecraft polymer materials exposed to the low Earth orbital (LEO) environment. If the atomic oxygen arrival comes from a fixed angle of impact, the resulting erosion will foster the development of a change in surface morphology as material thickness decreases. Hydrocarbon and halopolymer materials, as well as graphite, are easily oxidized and textured by directed atomic oxygen in LEO at energies of approx.4.5 eV. What has been curious is that the ratio of cone height to erosion depth is quite different for different materials. The formation of cones under fixed direction atomic oxygen attack may contribute to a reduction in material tensile strength in excess of that which would occur if the cone height to erosion depth ratio was very low because of greater opportunities for crack initiation. In an effort to understand how material composition affects the ratio of cone height to erosion depth, an experimental investigation was conducted on 18 different materials exposed to a hyperthermal energy directed atomic oxygen source (approx.70 eV). The materials were first salt-sprayed to provide microscopic local areas that would be protected from atomic oxygen. This allowed erosion depth measurements to be made by scanning microscopy inspection. The polymers were then exposed to atomic oxygen produced by an end Hall ion source that was operated on pure oxygen. Samples were exposed to an atomic oxygen effective fluence of 1.0x10(exp 20) atoms/sq cm based on Kapton H polyimide erosion. The average erosion depth and average cone height were determined using field emission scanning electron microscopy (FESEM). The experimental ratio of average cone height to erosion depth is compared to polymer composition and other properties.

Waters, Deborah L.↗
DOE OSTI2013

ATRC Neutron Detector Testing Quick Look Report

As part of the Advanced Test Reactor (ATR) National Scientific User Facility (NSUF) program, a joint Idaho State University (ISU) / French Alternative Energies and Atomic Energy Commission (CEA) / Idaho National Laboratory (INL) project was initiated in FY-10 to investigate the feasibility of using neutron sensors to provide online measurements of the neutron flux and fission reaction rate in the ATR Critical Facility (ATRC). A second objective was to provide initial neutron spectrum and flux distribution information for physics modeling and code validation using neutron activation based techniques in ATRC as well as ATR during depressurized operations. Detailed activation spectrometry measurements were made in the flux traps and in selected fuel elements, along with standard fission rate distribution measurements at selected core locations. These measurements provide additional calibration data for the real-time sensors of interest as well as provide benchmark neutronics data that will be useful for the ATR Life Extension Program (LEP) Computational Methods and V&V Upgrade project. As part of this effort, techniques developed by Prof. George Imel will be applied by Idaho State University (ISU) for assessing the performance of various flux detectors to develop detailed procedures for initial and follow-on calibrations of these sensors. In addition to comparing data obtained from each type of detector, calculations will be performed to assess the performance of and reduce uncertainties in flux detection sensors and compare data obtained from these sensors with existing integral methods employed at the ATRC. The neutron detectors required for this project were provided to team participants at no cost. Activation detectors (foils and wires) from an existing, well-characterized INL inventory were employed. Furthermore, as part of an on-going ATR NSUF international cooperation, the CEA sent INL three miniature fission chambers (one for detecting fast flux and two for detecting thermal flux) with associated electronics for assessment. In addition, Prof. Imel, ISU, has access to an inventory of Self-Powered Neutron Detectors (SPNDs) with a range of response times as well as Back-to-Back (BTB) fission chambers from prior research he conducted at the Transient REActor Test Facility (TREAT) facility and Neutron RADiography (NRAD) reactors. Finally, SPNDs from the National Atomic Energy Commission of Argentina (CNEA) were provided in connection with the INL effort to upgrade ATR computational methods and V&V protocols that are underway as part of the ATR LEP. Work during fiscal year 2010 (FY10) focussed on design and construction of Experiment Guide Tubes (EGTs) for positioning the flux detectors in the ATRC N-16 locations as well as obtaining ATRC staff concurrence for the detector evaluations. Initial evaluations with CEA researchers were also started in FY10 but were cut short due to reactor reliability issues. Reactor availability issues caused experimental work to be delayed during FY11/12. In FY13, work resumed; and evaluations were completed. The objective of this "Quick Look" report is to summarize experimental activities performed from April 4, 2013 through May 16, 2013.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

“Best” Iterative Coupled-Cluster Triples Model? More Evidence for 3CC

To follow up on the unexpectedly good performance of several coupled-cluster models with approximate inclusion of 3-body clusters we performed a more complete assessment of the 3CC method for accurate computational thermochemistry in the standard HEAT framework. New spin-integrated implementation of the 3CC method applicable to closed- and open-shell systems utilizes a new automated toolchain for derivation, optimization, and evaluation of operator algebra in many-body electronic structure. We found that with a double-ζ basis set the 3CC correlation energies and their atomization energy contributions are almost always more accurate (with respect to the CCSDTQ reference) than the CCSDT model as well as the standard CCSD(T) model. The mean absolute errors in cc-pVDZ {3CC, CCSDT, and CCSD(T)} electronic (per valence electron) and atomization energies relative to the CCSDTQ reference for the HEAT data set, were {24, 70, 122} μE h /e and {0.46, 2.00, 2.58} kJ/mol, respectively. The mean absolute errors in the complete-basis-set limit {3CC, CCSDT, and CCSD(T)} atomization energies relative to the HEAT model reference, were {0.52, 2.00, and 1.07} kJ/mol, The significant and systematic reduction of the error by the 3CC method and its lower cost than CCSDT suggests it as a viable candidate for post- CCSD(T) thermochemistry applications, as well as the preferred alternative to CCSDT in general.

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

Learning molecular energies using localized graph kernels

We report that recent machine learning methods make it possible to model potential energy of atomic configurations with chemical-level accuracy (as calculated from ab initio calculations) and at speeds suitable for molecular dynamics simulation. Best performance is achieved when the known physical constraints are encoded in the machine learning models. For example, the atomic energy is invariant under global translations and rotations; it is also invariant to permutations of same-species atoms. Although simple to state, these symmetries are complicated to encode into machine learning algorithms. In this paper, we present a machine learning approach based on graph theory that naturally incorporates translation, rotation, and permutation symmetries. Specifically, we use a random walk graph kernel to measure the similarity of two adjacency matrices, each of which represents a local atomic environment. This Graph Approximated Energy (GRAPE) approach is flexible and admits many possible extensions. Finally, we benchmark a simple version of GRAPE by predicting atomization energies on a standard dataset of organic molecules.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

High quality Gaussian basis sets for fourth-row atoms

Energy optimized Gaussian basis sets of triple-zeta quality for the atoms Rb-Xe have been derived. Two series of basis sets are developed: (24s 16p 10d) and (26s 16p 10d) sets which were expanded to 13d and 19p functions as the 4d and 5p shells become occupied. For the atoms lighter than Cd, the (24s 16p 10d) sets with triple-zeta valence distributions are higher in energy than the corresponding double-zeta distribution. To ensure a triple-zeta distribution and a global energy minimum, the (26s 16p 10d) sets were derived. Total atomic energies from the largest basis sets are between 198 and 284 (mu)E(sub H) above the numerical Hartree-Fock energies.

Partridge, Harry↗
NASA NTRS1995

Surface conversion techniques for low energy neutral atom imagers

This investigation has focused on development of key technology elements for low energy neutral atom imaging. More specifically, we have investigated the conversion of low energy neutral atoms to negatively charged ions upon reflection from specially prepared surfaces. This 'surface conversion' technique appears to offer a unique capability of detecting, and thus imaging, neutral atoms at energies of 0.01 - 1 keV with high enough efficiencies to make practical its application to low energy neutral atom imaging in space. Such imaging offers the opportunity to obtain the first instantaneous global maps of macroscopic plasma features and their temporal variation. Through previous in situ plasma measurements, we have a statistical picture of large scale morphology and local measurements of dynamic processes. However, with in situ techniques it is impossible to characterize or understand many of the global plasma transport and energization processes. A series of global plasma images would greatly advance our understanding of these processes and would provide the context for interpreting previous and future in situ measurements. Fast neutral atoms, created from ions that are neutralized in collisions with exospheric neutrals, offer the means for remotely imaging plasma populations. Energy and mass analysis of these neutrals provides critical information about the source plasma distribution. The flux of neutral atoms available for imaging depends upon a convolution of the ambient plasma distribution with the charge exchange cross section for the background neutral population. Some of the highest signals are at relatively low energies (well below 1 keV). This energy range also includes some of the most important plasma populations to be imaged, for example the base of the cleft ion fountain.

Quinn, J. M.↗
DOE OSTI2016

Dirac-Fock-Breit-Gaunt calculations for tungsten hexacarbonyl W(CO){sub 6}

The first all-electron fully relativistic Dirac-Fock-Breit-Gaunt (DFBG), Dirac–Fock (DF), and nonrelativistic (NR) Hartree-Fock (HF) calculations are reported for octahedral (O{sub h}) tungsten hexacarbonyl W(CO){sub 6}. Our DF and NR HF calculations predict atomization energy of 73.76 and 70.33 eV, respectively. The relativistic contribution of ∼3.4 eV to the atomization energy of W(CO){sub 6} is fairly significant. The DF and NR energy for the reaction W + 6CO → W(CO){sub 6} is calculated as −7.90 and −8.86 eV, respectively. The mean bond energy predicted by our NR and DF calculations is 142.5 kJ/mol and 177.5 kJ/mol, respectively, and our predicted DF mean bond energy is in excellent agreement with the experimental value of 179 kJ/mol quoted in the literature. The relativistic effects contribute ∼35 kJ/mol to the mean bond energy and the calculated BSSE is 1.6 kcal/mol, which indicates that the triple zeta basis set used here is fairly good. The mean bond energy and the atomization energy calculated in our DFBG SCF calculations, which include variationally both the relativistic and magnetic Breit effects, is 157.4 kJ/mol and 68.84 eV, respectively. The magnetic Breit effects lead to a decrease of ∼20 kJ/mol and ∼4.9 eV for the mean bond energy and atomization energy, respectively, for W(CO){sub 6}. Our calculated magnetic Breit interaction energy of −9.79 eV for the energy of reaction (ΔE) for W + 6CO → W(CO){sub 6} is lower by ∼1.90 eV as compared to the corresponding DF value (ΔE) and contributes significantly to the ΔE. A detailed discussion is presented of electronic structure, bonding, and molecular energy levels at various levels of theory for W(CO){sub 6}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Energy stabilization of the s -symmetry superatom molecular orbital by endohedral doping of C 82 fullerene with a lanthanum atom

Energy stabilization of the superatom molecular orbitals (SAMOs) in fullerenes is investigated with the goal of involving their nearly free-electron bands in practical charge transport applications. Combining low-temperature scanning tunneling microscopy-based spectroscopic methods and density functional theory calculations on an endohedral metallofullerene La@C82, we confirm that the s-SAMO of C82 fullerene is stabilized by as much as 2 eV with respect to that of C60 by endohedral doping with the La atom. On the copper metal substrate, the s-SAMO energy is further lowered to just 1 eV above the Fermi level, making the applications of s-SAMO state in transport more plausible. We conclude that in an endohedral metallofullerene, the s-SAMO state is stabilized through the hybridization with the s-symmetry valence state of the metal atom and the stabilization energy correlates with the ionization potential of the free atom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Towards improved local hybrid functionals by calibration of exchange-energy densities

A new approach for the calibration of (semi-)local and exact exchange-energy densities in the context of local hybrid functionals is reported. The calibration functions are derived from only the electron density and its spatial derivatives, avoiding spatial derivatives of the exact-exchange energy density or other computationally unfavorable contributions. The calibration functions fulfill the seven more important out of nine known exact constraints. It is shown that calibration improves substantially the definition of a non-dynamical correlation energy term for generalized gradient approximation (GGA)-based local hybrids. Moreover, gauge artifacts in the potential-energy curves of noble-gas dimers may be corrected by calibration. The developed calibration functions are then evaluated for a large range of energy-related properties (atomization energies, reaction barriers, ionization potentials, electron affinities, and total atomic energies) of three sets of local hybrids, using a simple one-parameter local-mixing. The functionals are based on (a) local spin-density approximation (LSDA) or (b) Perdew-Burke-Ernzerhof (PBE) exchange and correlation, and on (c) Becke-88 (B88) exchange and Lee-Yang-Parr (LYP) correlation. While the uncalibrated GGA-based functionals usually provide very poor thermochemical data, calibration allows a dramatic improvement, accompanied by only a small deterioration of reaction barriers. In particular, an optimized BLYP-based local-hybrid functional has been found that is a substantial improvement over the underlying global hybrids, as well as over previously reported LSDA-based local hybrids. It is expected that the present calibration approach will pave the way towards new generations of more accurate hyper-GGA functionals based on a local mixing of exchange-energy densities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Imager of low energy neutral atoms (ILENA) - Imaging neutrals from the magnetosphere at energies below 20 keV

We describe a new imager suitable for measurements of magnetospheric neutrals with energies from about 100 eV to about 10 keV; an energy range adequate for imaging the plasmasheet neutral atoms out to about 10 R(E). The instrument, an outgrowth of a study of atom-surface collisions in support of satellite drag calculations, separates incident photons from neutral atoms by surface scattering and conversion of the neutrals to ions. Subsequently, the ions formed on the first surface are accelerated through a light rejection section which also disperses the ions according to energy. The dispersed ion beam is then allowed to impact a second surface where a start pulse is generated to obtain ion velocity and energy/charge. The second surface is chosen to give large secondary electron emission without regard to charge state of the particles reflected from it. The data supporting the proposed ILENA design is presented in the first part of the paper.

Herrero, Federico A.↗
DOE OSTI2021

Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory

Atom equivalent energies have been derived from which the gas-phase heat of formation of explosive molecules can be estimated from fast, semiempirical density functional tight binding total energy calculations. The root-mean-square deviation and maximum deviation of the heats of formation from the experimental values for the set of 45 energetic molecules compiled by Byrd and Rice [ J. Phys. Chem. A, 2006, 110, 1005–1013] are 10.4 and 25.5 kcal/mol, respectively, using 4 atom equivalent energies and 7.4 and 15.0 kcal/mol, respectively, using 7 atom equivalent energies. These errors are around a factor of 2–3 larger than those obtained from density functional theory calculations but are smaller than those obtained from other semiempirical electronic structure methods. Heats of formation calculated with density functional tight binding theory using the 4 and 7 atom equivalent energies, the Byrd and Rice scheme, and the atom pair contribution method for a new set of 531 energetic molecules that contain only carbon, hydrogen, nitrogen, and oxygen are provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Atomic electron energies including relativistic effects and quantum electrodynamic corrections

Atomic electron energies have been calculated relativistically. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all orbitals in all atoms with 2 less than or equal to Z less than or equal to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. These results will serve for detailed comparison of calculations based on other approaches. The magnitude of quantum electrodynamic corrections is exhibited quantitatively for each state.

Aoyagi, M.↗