10 CFR 810.6 - Authorization requirement.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 4 2013-01-01 2013-01-01 false Authorization requirement. 810.6 Section 810.6 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.6 Authorization requirement. Section 57b of the Atomic Energy Act in pertinent part provides that: It shall be unlawful for any person...

10 CFR 810.6 - Authorization requirement.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Authorization requirement. 810.6 Section 810.6 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.6 Authorization requirement. Section 57b of the Atomic Energy Act in pertinent part provides that: It shall be unlawful for any person...

10 CFR 810.6 - Authorization requirement.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 4 2011-01-01 2011-01-01 false Authorization requirement. 810.6 Section 810.6 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.6 Authorization requirement. Section 57b of the Atomic Energy Act in pertinent part provides that: It shall be unlawful for any person...

The UK wave energy resource

NASA Astrophysics Data System (ADS)

Winter, A. J. B.

1980-10-01

Previous estimates of wave energy around the United Kingdom have been made by extrapolating measurements from a few sites to the whole UK seaboard. Here directional wave spectra are used from a numerical wave model developed by the Meteorological Office to make estimates which are verified where possible by observation. It is concluded that around 30 GW of power is available for capture by wave energy converters: when estimates of converter spacing and efficiency are considered an average of about 7 GW of electrical power could be supplied. This resource estimate is smaller than previous ones, though consistent with them when factors such as the directional properties of waves and the likelihood that converters will be sited near coasts are included.

Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning

NASA Astrophysics Data System (ADS)

McDonagh, James L.; Vincent, Mark A.; Popelier, Paul L. A.

2016-10-01

Here MP2, MP3 and MP4(SDQ) are energy-partitioned for the first time within the Interacting Quantum Atoms (IQA) context, as proof-of-concept for H2, He2 and HF. Energies are decomposed into four primary energy contributions: (i) atomic self-energies, and atomic interaction energies comprising of (ii) Coulomb, (iii) exchange and (iv) dynamic election correlation terms. We generate and partition one- and two-particle density-matrices to obtain all atomic energy components. This work suggests that, in terms of Van der Waals dispersion, the correlation energies represent an atomic stabilisation, by proximity to other atoms, as opposed to direct interactions with other nearby atoms.

Physics and Its Multiple Roles in the International Atomic Energy Agency

NASA Astrophysics Data System (ADS)

Massey, Charles D.

2017-01-01

The IAEA is the world's centre for cooperation in the nuclear field. It was set up as the world's ``Atoms for Peace'' organization in 1957 within the United Nations family. The Agency works with its Member States and multiple partners worldwide to promote the safe, secure and peaceful use of nuclear technologies. Three main areas of work underpin the IAEA's mission: Safety and Security, Science and Technology, and Safeguards and Verification. To carry out its mission, the Agency is authorized to encourage and assist research on, and development and practical application of, atomic energy for peaceful uses throughout the world; foster the exchange of scientific and technical information on peaceful uses of atomic energy; and encourage the exchange of training of scientists and experts in the field of peaceful uses of atomic energy. Nowadays, nuclear physics and nuclear technology are applied in a great variety of social areas, such as power production, medical diagnosis and therapies, environmental protection, security control, material tests, food processing, waste treatments, agriculture and artifacts analysis. This presentation will cover the role and practical application of physics at the IAEA, and, in particular, focus on the role physics has, and will play, in nuclear security.

Energy from the Atom.

ERIC Educational Resources Information Center

Smith, Patricia L.

This curriculum guide was written to supplement fifth and sixth grade science units on matter and energy. It was designed to provide more in-depth material on the atom. The first part, "Teacher Guide," contains background information, biographical sketches of persons in the history of nuclear energy, vocabulary, answer sheets, management sheets…

78 FR 64414 - Assistance to Foreign Atomic Energy Activities

Federal Register 2010, 2011, 2012, 2013, 2014

2013-10-29

... DEPARTMENT OF ENERGY 10 CFR Part 810 RIN 1994-AA02 Assistance to Foreign Atomic Energy Activities... Assistance to Foreign Atomic Energy Activities since 1986. The NOPR reflected a need to make the regulations... concerning Assistance to Foreign Atomic Energy Activities since 1986. (76 FR 55278) The NOPR reflected a need...

10 CFR 810.7 - Generally authorized activities.

Code of Federal Regulations, 2014 CFR

2014-01-01

... Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.7 Generally authorized activities. In accordance with section 57b(2) of the Atomic Energy Act, the Secretary of Energy has... United States of America and the International Atomic Energy Agency for the Application of Safeguards in...

10 CFR 810.7 - Generally authorized activities.

Code of Federal Regulations, 2013 CFR

2013-01-01

... Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.7 Generally authorized activities. In accordance with section 57b(2) of the Atomic Energy Act, the Secretary of Energy has... United States of America and the International Atomic Energy Agency for the Application of Safeguards in...

10 CFR 810.7 - Generally authorized activities.

Code of Federal Regulations, 2012 CFR

2012-01-01

... Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.7 Generally authorized activities. In accordance with section 57b(2) of the Atomic Energy Act, the Secretary of Energy has... United States of America and the International Atomic Energy Agency for the Application of Safeguards in...

An evaluation of a Books on Prescription scheme in a UK public library authority.

PubMed

Furness, Rebecca; Casselden, Biddy

2012-12-01

This article discusses an evaluation of a Books on Prescription (BOP) scheme in a UK public library authority. The research was carried out by Rebecca Furness and submitted as a dissertation for the MSc Information and Library Management to Northumbria University. The dissertation was supervised by Biddy Casselden at Northumbria University and was awarded a distinction. The dissertation identified areas for development for BOP schemes and made specific recommendations that could make the schemes more accessible, enabling significant numbers of people to lead more fulfilling lives. Because this study focuses on mental health and the role that UK public libraries have in supporting well-being, it is a good illustration of the wide-ranging nature of subjects welcomed for the Dissertations into practice feature. © 2012 The authors. Health Information and Libraries Journal © 2012 Health Libraries Group.

Emergent authority and expert knowledge: psychiatry and criminal responsibility in the UK.

PubMed

Loughnan, Arlie; Ward, Tony

2014-01-01

In the UK context, the rise of the discipline and practice of forensic psychiatry is intimately connected with the concurrent development of principles and practices relating to criminal responsibility. In this article, we seek to chart the relationship between psychiatry and the principles and practices of criminal responsibility in the UK over the early modern, modern and late modern periods. With a focus on claims about authority and expert knowledge around criminal responsibility, we suggest that these claims have been in a state of perpetual negotiation and that, as a result, claims to authority over and knowledge about criminal non-responsibility on the part of psychiatrists and psychiatry are most accurately understood as emergent and contingent. The apparent formalism of legal discourse has tended to conceal the extent to which legal policy has been preoccupied with maintaining the primacy of lay judgments in criminal processes of evaluation and adjudication. While this policy has been somewhat successful in the context of the trial - particularly the murder trial - it has been undermined by administrative procedures surrounding the trial, including those that substitute treatment for punishment without, or in spite of, a formal determination of criminal responsibility. © 2013.

The Atomization Energy of Mg4

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Arnold, James O. (Technical Monitor)

1999-01-01

The atomization energy of Mg4 is determined using the MP2 and CCSD(T) levels of theory. Basis set incompleteness, basis set extrapolation, and core-valence effects are discussed. Our best atomization energy, including the zero-point energy and scalar relativistic effects, is 24.6+/-1.6 kcal per mol. Our computed and extrapolated values are compared with previous results, where it is observed that our extrapolated MP2 value is good agreement with the MP2-R12 value. The CCSD(T) and MP2 core effects are found to have the opposite signs.

The Atomic Energy Commission's Annual Report to Congress for 1960. Major Activities in the Atomic Energy Programs, January - December 1960

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCone, John A.

1961-01-31

The document covers activities for the period January - December 1960. The report consists of two parts: Part One, The Atomic Energy Industry in 1960 and Related Activities; and Part Two, Major Activities in Atomic Energy Programs. Twenty-one appendices are also included.

Atomic Mass and Nuclear Binding Energy for I-131 (Iodine)

NASA Astrophysics Data System (ADS)

Sukhoruchkin, S. I.; Soroko, Z. N.

This document is part of the Supplement containing the complete sets of data of Subvolume A `Nuclei with Z = 1 - 54' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms'. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope I-131 (Iodine, atomic number Z = 53, mass number A = 131).

Atomic Mass and Nuclear Binding Energy for F-22 (Fluorine)

NASA Astrophysics Data System (ADS)

Sukhoruchkin, S. I.; Soroko, Z. N.

This document is part of the Supplement containing the complete sets of data of Subvolume A `Nuclei with Z = 1 - 54' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms'. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope F-22 (Fluorine, atomic number Z = 9, mass number A = 22).

Cross-sectional surveys of the amount of sugar, energy and caffeine in sugar-sweetened drinks marketed and consumed as energy drinks in the UK between 2015 and 2017: monitoring reformulation progress.

PubMed

Hashem, Kawther M; He, Feng J; MacGregor, Graham A

2017-12-14

To investigate the sugar, energy and caffeine content of sugar-sweetened drinks marketed and consumed as energy drinks available in the UK. We carried out a cross-sectional survey in 2015 and 2017 of energy drinks available in the main UK retailers. The sugar (sugars g/100 mL), energy (kcal/100 mL), caffeine (mg/100 mL) and serving size were collected from product packaging and nutrition information panels of energy drinks available in the nine main UK grocery retailers, three health and beauty retailers and one convenience store. The number of formulations (per 100 mL) and number of products (per serving) have fallen (from 75 to 49 and from 90 to 59) between 2015 and 2017, respectively. Energy drinks surveyed showed a 10% reduction in sugar, from 10.6 to 9.5 g/100 mL (P=0.011) and a 6% reduction in energy content (P=0.005) per 100 mL between 2015 and 2017. The average caffeine content of energy drinks, with a warning label, has remained high at 31.5±0.9 in 2015 and 31.3±1.0 mg/100 mL in 2017. Despite there being reductions, sugar, energy and caffeine content remain at concerning levels in 2017. To reduce the harmful impact of energy drinks, further reduction in sugar and a reduction in caffeine by reformulation are urgently needed. Other measures such as ban on the sale of energy drinks to children and smaller product sizes should also be explored, while warning labels should be kept. A reduction in sugar, energy and caffeine content and overall energy drinks consumption could be beneficial in reducing sugar, energy and caffeine intake of consumers of energy drinks. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

Spacecraft thermal energy accommodation from atomic recombination

NASA Technical Reports Server (NTRS)

Carleton, Karen L.; Marinelli, William J.

1991-01-01

Measurements of atomic recombination probabilities important in determining energy release to reusable spacecraft thermal protection surfaces during reentry are presented. An experimental apparatus constructed to examine recombination of atomic oxygen from thermal protection and reference materials at reentry temperatures is described. The materials are examined under ultrahigh vacuum conditions to develop and maintain well characterized surface conditions that are free of contamination. When compared with stagnation point heat transfer measurements performed in arc jet facilities, these measurements indicate that a significant fraction of the excess energy available from atom recombination is removed from the surface as metastable O2.

Atomic Mass and Nuclear Binding Energy for U-287 (Uranium)

NASA Astrophysics Data System (ADS)

Sukhoruchkin, S. I.; Soroko, Z. N.

This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope U-287 (Uranium, atomic number Z = 92, mass number A = 287).

Atomic Mass and Nuclear Binding Energy for Ac-212 (Actinium)

NASA Astrophysics Data System (ADS)

Sukhoruchkin, S. I.; Soroko, Z. N.

This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Ac-212 (Actinium, atomic number Z = 89, mass number A = 212).

Atomic complex: a worldwide political history of nuclear energy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goldschmidt, B.

The author presents a personal memoir of the effort to harness energy from the atom as well as telling the story of worldwide development, from its military use in the 1940s to its peaceful use of generating electricity in the world's 263 operating nuclear power plants. As a scientist turned statesman, Goldsmith reviews nearly half a century of worldwide political moves, countermoves, international intrigue, and manipulation. His perspective is portrayed against the personal backdrop of world leaders. Taking a pragmatic look at the nuclear world of today, he describes how the mistakes of the past set the tone for today'smore » nuclear problems. Goldsmith balances the terror due to nuclear weapons with the benefits nuclear energy can bring to an economically troubled and energy-starved population.« less

Product energy distributions and energy partitioning in O atom reactions on surfaces

NASA Technical Reports Server (NTRS)

Halpern, Bret; Kori, Moris

1987-01-01

Surface reactions involving O atoms are likely to be highly exoergic, with different consequences if energy is channeled mostly to product molecules or surface modes. Thus the surface may become a source of excited species which can react elsewhere, or a sink for localized heat deposition which may disrupt the surface. The vibrational energy distribution of the product molecule contains strong clues about the flow of released energy. Two instructive examples of energy partitioning at surfaces are the Pt catalyzed oxidations: (1) C(ads) + O(ads) yields CO* (T is greater than 1000 K); and (2) CO(ads) + O(gas) yields CO2* (T is approx. 300 K). The infrared emission spectra of the excited product molecules were recorded and the vibrational population distributions were determined. In reaction 1, energy appeared to be statistically partitioned between the product CO and several Pt atoms. In reaction 2, partitioning was non-statistical; the CO2 asymmetric stretch distribution was inverted. In gas reactions these results would indicate a long lived and short lived activated complex. The requirement that Pt be heated in O atoms to promote reaction of atomic O and CO at room temperature is specifically addressed. Finally, the fraction of released energy that is deposited in the catalyst is estimated.

Ground Levels and Ionization Energies for the Neutral Atoms

National Institute of Standards and Technology Data Gateway

SRD 111 Ground Levels and Ionization Energies for the Neutral Atoms (Web, free access)   Data for ground state electron configurations and ionization energies for the neutral atoms (Z = 1-104) including references.

Assessing the environmental sustainability of energy recovery from municipal solid waste in the UK.

PubMed

Jeswani, H K; Azapagic, A

2016-04-01

the UK level, diverting all MSW currently landfilled to incineration with energy recovery would not only avoid the environmental impacts associated with landfilling but, under the current assumptions, would also meet 2.3% of UK's electricity demand and save 2-2.6 million tonnes of greenhouse gas emissions per year. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

The reaction efficiency of thermal energy oxygen atoms with polymeric materials

NASA Technical Reports Server (NTRS)

Koontz, S. L.; Nordine, Paul

1990-01-01

The reaction efficiency of several polymeric materials with thermal-energy (0.04 eV translational energy), ground-state (O3P) oxygen atoms was determined by exposing the materials to a room temperature gas containing a known concentration of atomic oxygen. The reaction efficiency measurements were conducted in two flowing afterglow systems of different configuration. Atomic oxygen concentration measurements, flow, transport and surface dose analysis is presented in this paper. The measured reaction efficiencies of Kapton, Mylar, polyethylene, D4-polyethylene and Tedlar are .001 to .0001 those determined with high-energy ground-state oxygen atoms in low earth orbit or in a high-velocity atom beam. D4-polyethylene exhibits a large kinetic isotope effect with atomic oxygen at thermal but not hyperthermal atom energies.

78 FR 28897 - Tennessee Valley Authority; Establishment of Atomic Safety and Licensing Board

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-16

...] Tennessee Valley Authority; Establishment of Atomic Safety and Licensing Board Pursuant to delegation by the... CFR 2.104, 2.105, 2.300, 2.309, 2.313, 2.318, and 2.321, notice is hereby given that an Atomic Safety... comprised of the following administrative judges: Alex S. Karlin, Chairman, Atomic Safety and Licensing...

QED effects on individual atomic orbital energies

NASA Astrophysics Data System (ADS)

Kozioł, Karol; Aucar, Gustavo A.

2018-04-01

Several issues, concerning QED corrections, that are important in precise atomic calculations are presented. The leading QED corrections, self-energy and vacuum polarization, to the orbital energy for selected atoms with 30 ≤ Z ≤ 118 have been calculated. The sum of QED and Breit contributions to the orbital energy is analyzed. It has been found that for ns subshells the Breit and QED contributions are of comparative size, but for np and nd subshells the Breit contribution takes a major part of the QED+Breit sum. It has also, been found that the Breit to leading QED contributions ratio for ns subshells is almost independent of Z. The Z-dependence of QED and Breit+QED contributions per subshell is shown. The fitting coefficients may be used to estimate QED effects on inner molecular orbitals. We present results of our calculations for QED contributions to orbital energy of valence ns-subshell for group 1 and 11 atoms and discuss about the reliability of these numbers by comparing them with experimental first ionization potential data.

The Atomic Energy Commission's Annual Report to Congress for 1962. Major Activities in the Atomic Energy Programs, January - December 1962

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seaborg, Glenn T.

1963-01-31

The document represents the 1962 Annual Report of the Atomic Energy Commission (AEC) to Congress. This year's report opens with a section of Highlights of the Atomic Energy Programs of 1962, followed by five parts: Part One, Commission Activities; Part Two, Nuclear Reactor Programs; Part Three, Production and Weapons Programs; Part Four, Other Major Programs; and Part Five, The Regulatory Program. Sixteen appendices are also included.

Surface conversion techniques for low energy neutral atom imagers

NASA Technical Reports Server (NTRS)

Quinn, J. M.

1995-01-01

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.

A Bibliography of Basic Books on Atomic Energy. Update.

ERIC Educational Resources Information Center

Atomic Energy Commission, Washington, DC. Office of Information Services.

This booklet, part of the United States Atomic Energy Commission's series of information booklets, lists selected commerically published books for the general public on atomic energy and closely related subjects. It includes annotated bibliographies for children (grade level indicated) and adults. The books are arranged by subject, alphabetized by…

Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation.

PubMed

Irwin, Benedict W J; Huggins, David J

2018-06-12

We present a general method called atom-wise free energy perturbation (AFEP), which extends a conventional molecular dynamics free energy perturbation (FEP) simulation to give the contribution to a free energy change from each atom. AFEP is derived from an expansion of the Zwanzig equation used in the exponential averaging method by defining that the system total energy can be partitioned into contributions from each atom. A partitioning method is assumed and used to group terms in the expansion to correspond to individual atoms. AFEP is applied to six example free energy changes to demonstrate the method. Firstly, the hydration free energies of methane, methanol, methylamine, methanethiol, and caffeine in water. AFEP highlights the atoms in the molecules that interact favorably or unfavorably with water. Finally AFEP is applied to the binding free energy of human immunodeficiency virus type 1 protease to lopinavir, and AFEP reveals the contribution of each atom to the binding free energy, indicating candidate areas of the molecule to improve to produce a more strongly binding inhibitor. FEP gives a single value for the free energy change and is already a very useful method. AFEP gives a free energy change for each "part" of the system being simulated, where part can mean individual atoms, chemical groups, amino acids, or larger partitions depending on what the user is trying to measure. This method should have various applications in molecular dynamics studies of physical, chemical, or biochemical phenomena, specifically in the field of computational drug discovery.

Attenuation of Scattered Thermal Energy Atomic Oxygen

NASA Technical Reports Server (NTRS)

Banks, Bruce a.; Seroka, Katelyn T.; McPhate, Jason B.; Miller, Sharon K.

2011-01-01

The attenuation of scattered thermal energy atomic oxygen is relevant to the potential damage that can occur within a spacecraft which sweeps through atomic oxygen in low Earth orbit (LEO). Although there can be significant oxidation and resulting degradation of polymers and some metals on the external surfaces of spacecraft, there are often openings on a spacecraft such as telescope apertures, vents, and microwave cavities that can allow atomic oxygen to enter and scatter internally to the spacecraft. Atomic oxygen that enters a spacecraft can thermally accommodate and scatter to ultimately react or recombine on surfaces. The atomic oxygen that does enter a spacecraft can be scavenged by use of high erosion yield polymers to reduce its reaction on critical surfaces and materials. Polyoxymethylene and polyethylene can be used as effective atomic oxygen scavenging polymers.

10 CFR 810.11 - Revocation, suspension, or modification of authorization.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 4 2013-01-01 2013-01-01 false Revocation, suspension, or modification of authorization. 810.11 Section 810.11 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810... the Atomic Energy Act. ...

10 CFR 810.11 - Revocation, suspension, or modification of authorization.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 4 2014-01-01 2014-01-01 false Revocation, suspension, or modification of authorization. 810.11 Section 810.11 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810... the Atomic Energy Act. ...

10 CFR 810.11 - Revocation, suspension, or modification of authorization.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 4 2012-01-01 2012-01-01 false Revocation, suspension, or modification of authorization. 810.11 Section 810.11 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810... the Atomic Energy Act. ...

10 CFR 810.11 - Revocation, suspension, or modification of authorization.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 4 2011-01-01 2011-01-01 false Revocation, suspension, or modification of authorization. 810.11 Section 810.11 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810... the Atomic Energy Act. ...

10 CFR 810.11 - Revocation, suspension, or modification of authorization.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Revocation, suspension, or modification of authorization. 810.11 Section 810.11 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810... the Atomic Energy Act. ...

The Harnessed Atom: Nuclear Energy & Electricity.

ERIC Educational Resources Information Center

Department of Energy, Washington, DC. Nuclear Energy Office.

This document is part of a nuclear energy curriculum designed for grades six through eight. The complete kit includes a written text, review exercises, activities for the students, and a teachers guide. The 19 lessons in the curriculum are divided into four units including: (1) "Energy and Electricity"; (2) "Understanding Atoms and Radiation"; (3)…

Multipolar electrostatics for proteins: atom-atom electrostatic energies in crambin.

PubMed

Yuan, Yongna; Mills, Matthew J L; Popelier, Paul L A

2014-02-15

Accurate electrostatics necessitates the use of multipole moments centered on nuclei or extra point charges centered away from the nuclei. Here, we follow the former alternative and investigate the convergence behavior of atom-atom electrostatic interactions in the pilot protein crambin. Amino acids are cut out from a Protein Data Bank structure of crambin, as single amino acids, di, or tripeptides, and are then capped with a peptide bond at each side. The atoms in the amino acids are defined through Quantum Chemical Topology (QCT) as finite volume electron density fragments. Atom-atom electrostatic energies are computed by means of a multipole expansion with regular spherical harmonics, up to a total interaction rank of L = ℓA+ ℓB + 1 = 10. The minimum internuclear distance in the convergent region of all the 15 possible types of atom-atom interactions in crambin that were calculated based on single amino acids are close to the values calculated from di and tripeptides. Values obtained at B3LYP/aug-cc-pVTZ and MP2/aug-cc-pVTZ levels are only slightly larger than those calculated at HF/6-31G(d,p) level. This convergence behavior is transferable to the well-known amyloid beta polypeptide Aβ1-42. Moreover, for a selected central atom, the influence of its neighbors on its multipole moments is investigated, and how far away this influence can be ignored is also determined. Finally, the convergence behavior of AMBER becomes closer to that of QCT with increasing internuclear distance. Copyright © 2013 Wiley Periodicals, Inc.

Translations from the Soviet Journal of Atomic Energy

DTIC Science & Technology

1962-02-15

constructing a new communist society. Atomic energy, i4n its role of a new and powerful source of highly con •entrated energy, can effect a con- siderable...problem have provided sufficient evidence of the perni- cious effects of radioactive contamination on humanbeings and require the development of special...be necessary to effect a considerable decrease in the cost of electrical power pro- duced at atomic electric power, stations. One of the most

Lost in transition? An exploration of attempts to reduce energy consumption by UK households

NASA Astrophysics Data System (ADS)

Kukla, Christopher

As significant energy consumers, UK households need to reduce their energy use if the UK is to achieve its greenhouse gas reduction targets. Low levels of engagement and adoption rates of energy curtailment measures need to be overcome. Policies perceived as ‘fair’ can increase levels of engagement and acceptability. This thesis explores how households approach reducing their own energy use, the reductions they can achieve and any existing barriers. Households’ perception of what is ‘fair’ in the context of energy reductions is explored based on households' own experiences of energy reduction. Households recruited from the South East of England participated in a mixed-methods study attempting to reduce their energy use over a 12-month period. Provided with estimates of their carbon footprints and a comparison to the UK average, the participants discussed their energy use, reductions and perceptions of how reductions could be encouraged fairly. Participants’ energy use was something of an enigma, as were the associated GHG emissions. However, its use was protected and seen as ‘acceptable’ and ‘necessary’ for them to be comfortable in their day-to-day lives. Reducing their energy use was seen as possible and acceptable in areas of energy use viewed as ‘wasteful’ or ‘unnecessary’. While seen as possible, these targets were not necessarily achievable, with 50 per cent of the participants making measurable reductions, and 50 per cent unable to. Energy reductions of ten per cent were seen as possible, even by those unable to reduce, with little scope to move beyond this as participants did not know what they should or could do next. To move forward participants viewed fairness as important, citing energy reductions needing to be a valid, legitimate aim of society; with required reductions being achievable, supported by information, and placing the burden of responsibility on those who use the most.

An Overview of the Cooperative Effort between the United States Department of Energy and the China Atomic Energy Authority to Enhance MPC&A Inspections for Civil Nuclear Facilities in China

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ahern, Keith; Daming, Liu; Hanley, Tim

The United States Department of Energy, National Nuclear Security Administration (DOE/NNSA) and the China Atomic Energy Authority (CAEA) are cooperating to enhance the domestic regulatory inspections capacity for special nuclear material protection, control and accounting (MPC&A) requirements for civil nuclear facilities in China. This cooperation is conducted under the auspices of the Agreement between the Department of Energy of the United States of America and the State Development and Planning Commission of the People s Republic of China on Cooperation Concerning Peaceful Uses of Nuclear Technology. This initial successful effort was conducted in three phases. Phase I focused on introducingmore » CAEA personnel to DOE and U. S. Nuclear Regulatory Commission inspection methods for U. S. facilities. This phase was completed in January 2008 during meetings in Beijing. Phase II focused on developing physical protection and material control and accounting inspection exercises that enforced U. S. inspection methods identified during Phase 1. Hands on inspection activities were conducted in the United States over a two week period in July 2009. Simulated deficiencies were integrated into the inspection exercises. The U. S. and Chinese participants actively identified and discussed deficiencies noted during the two week training course. The material control and accounting inspection exercises were conducted at the Paducah Gaseous Diffusion Plant (PGDP) in Paducah, KY. The physical protection inspection exercises were conducted at the Oak Ridge National Laboratory (ORNL) in Oak Ridge, TN. Phase III leveraged information provided under Phase I and experience gained under Phase II to develop a formal inspection guide that incorporates a systematic approach to training for Chinese MPC&A field inspectors. Additional hands on exercises that are applicable to Chinese regulations were incorporated into the Phase III training material. Phase III was completed in May 2010 at

CONFERENCES AND SYMPOSIA: Microscopics of fluctuations of the energy of atoms in solids

NASA Astrophysics Data System (ADS)

Slutsker, A. I.; Mihailin, A. I.; Slutsker, I. A.

1994-04-01

Internal atomic-molecular vibrational dynamics of solids gives rise to short-lived localised states of atoms with a much higher energy or amplitude of vibrations, i.e., it gives rise to fluctuations. These fluctuations play the dominant role in a variety of physical processes, which include diffusion, evaporation, plastic deformation, highly elastic deformation of polymers, fracture, chemical reactions, electronic transi-tions, biological functions, and many others. The essentials of the fluctuation origin of these processes are given in the classical papers of Ya I Frenkel'. The microscopics of fluctuations of the energy of atoms has begun to develop successfully. The present paper provides a brief historical introduction, which is followed by the first results (obtained by computer simulation) that can account for the detailed characteristics of fluctuations: the lifetime of a fluctuation state of atoms, the size of a fluctuation region, and migration of fluctuations. Special attention is given to the mechanism of formation of energy fluctuations. Investigations of fluctuation dynamics in condensed media, regarded as a new and to some extent independent part of the physics of liquids and solids, have been given a decisive start by the fundamental work of Yakov Il'ich Frenkel'. He began his investigations back in the twenties and continued them with outstanding success throughout his life. The study reported below represents the attempt by the present authors to continue the development of the fruitful ideas of Yakov Il'ich.

Immediate estimation of correlation energy for molecular systems from the partial charges on atoms in the molecule

NASA Astrophysics Data System (ADS)

Kristyán, Sándor

1997-11-01

In the author's previous work (Chem. Phys. Lett. 247 (1995) 101 and Chem. Phys. Lett. 256 (1996) 229) a simple quasi-linear relationship was introduced between the number of electrons, N, participating in any molecular system and the correlation energy: -0.035 ( N - 1) > Ecorr[hartree] > - 0.045( N -1). This relationship was developed to estimate more accurately correlation energy immediately in ab initio calculations by using the partial charges of atoms in the molecule, easily obtained after Hartree-Fock self-consistent field (HF-SCF) calculations. The method is compared to the well-known B3LYP, MP2, CCSD and G2M methods. Correlation energy estimations for negatively (-1) charged atomic ions are also reported.

Evaluating the progress of the UK's Material Recycling Facilities: a mini review.

PubMed

Ali, Muhammad; Courtenay, Peter

2014-12-01

Over the last 15 years, the UK has made great strides in reducing the amount of waste being sent to landfill while also increasing the amount of waste being recycled. The key drivers for this change are the European Union Landfill Directive (1999/31/EC) and the UK Landfill Tax. However, also playing their part are the growing numbers of Material Recycling Facilities (MRFs), which process recyclables. This mini review evaluates the current state of MRFs in the UK, through extensive secondary research, and detailed primary data analysis focussing on MRFs located in South-East England, UK. This study also explores technologies that aim to generate energy from waste, including Waste-to-Energy (WtE) and Refuse-derived Fuel (RDF) facilities. These facilities can have a huge appetite for waste, which can be detrimental to recycling efforts as some of the waste being sent there should be recycled. It was found that the waste sent to a typical UK MRF would recycle around 92% of materials while 6% was sent to energy recovery and the remaining 2% ended up in landfill. Therefore, the total estimated rejected or non-compliance materials from MRFs are around 8%. A key recommendation from this study is to adopt a strategy to combine MRFs with a form of energy generation, such as WtE or RDF. This integrated approach would ensure any residual waste arising from the recycling process can be used as a sustainable fuel, while also increasing the recycling rates. © The Author(s) 2014.

10 CFR 810.10 - Grant of specific authorization.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 4 2014-01-01 2014-01-01 false Grant of specific authorization. 810.10 Section 810.10 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.10 Grant of specific... “sensitive nuclear technology” as defined in § 810.3, the requirements of sections 127 and 128 of the Atomic...

10 CFR 810.10 - Grant of specific authorization.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 4 2012-01-01 2012-01-01 false Grant of specific authorization. 810.10 Section 810.10 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.10 Grant of specific... “sensitive nuclear technology” as defined in § 810.3, the requirements of sections 127 and 128 of the Atomic...

10 CFR 810.10 - Grant of specific authorization.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 4 2013-01-01 2013-01-01 false Grant of specific authorization. 810.10 Section 810.10 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.10 Grant of specific... “sensitive nuclear technology” as defined in § 810.3, the requirements of sections 127 and 128 of the Atomic...

Energy dissipation unveils atomic displacement in the noncontact atomic force microscopy imaging of Si(111 )-(7 ×7 )

NASA Astrophysics Data System (ADS)

Arai, Toyoko; Inamura, Ryo; Kura, Daiki; Tomitori, Masahiko

2018-03-01

The kinetic energy of the oscillating cantilever of noncontact atomic force microscopy (nc-AFM) at room temperature was considerably dissipated over regions between a Si adatom and its neighboring rest atom for Si(111 )-(7 ×7 ) in close proximity to a Si tip on the cantilever. However, nc-AFM topographic images showed no atomic features over those regions, which were the hollow sites of the (7 ×7 ). This energy dissipation likely originated from displacement of Si adatoms with respect to the tip over the hollow sites, leading to a lateral shift of the adatoms toward the rest atom. This interaction led to hysteresis over each cantilever oscillation cycle; when the tip was retracted, the Si adatom likely returned to its original position. To confirm the atomic processes involved in the force interactions through Si dangling bonds, the Si(111 )-(7 ×7 ) surface was partly terminated with atomic hydrogen (H) and examined by nc-AFM. When the Si adatoms and/or the rest atoms were terminated with H, the hollow sites were not bright (less dissipation) in images of the energy dissipation channels by nc-AFM. The hollow sites acted as metastable sites for Si adatoms in surface diffusion and atom manipulation; thus, the dissipation energy which is saturated on the tip likely corresponds to the difference in the potential energy between the hollow site and the Si adatom site. In this study, we demonstrated the ability of dissipation channels of nc-AFM to enable visualization of the dynamics of atoms and molecules on surfaces, which cannot be revealed by nc-AFM topographic images alone.

Variable energy, high flux, ground-state atomic oxygen source

NASA Technical Reports Server (NTRS)

Chutjian, Ara (Inventor); Orient, Otto J. (Inventor)

1987-01-01

A variable energy, high flux atomic oxygen source is described which is comprised of a means for producing a high density beam of molecules which will emit O(-) ions when bombarded with electrons; a means of producing a high current stream of electrons at a low energy level passing through the high density beam of molecules to produce a combined stream of electrons and O(-) ions; means for accelerating the combined stream to a desired energy level; means for producing an intense magnetic field to confine the electrons and O(-) ions; means for directing a multiple pass laser beam through the combined stream to strip off the excess electrons from a plurality of the O(-) ions to produce ground-state O atoms within the combined stream; electrostatic deflection means for deflecting the path of the O(-) ions and the electrons in the combined stream; and, means for stopping the O(-) ions and the electrons and for allowing only the ground-state O atoms to continue as the source of the atoms of interest. The method and apparatus are also adaptable for producing other ground-state atoms and/or molecules.

Probing dark energy with atom interferometry

NASA Astrophysics Data System (ADS)

Burrage, Clare; Copeland, Edmund J.; Hinds, E. A.

2015-03-01

Theories of dark energy require a screening mechanism to explain why the associated scalar fields do not mediate observable long range fifth forces. The archetype of this is the chameleon field. Here we show that individual atoms are too small to screen the chameleon field inside a large high-vacuum chamber, and therefore can detect the field with high sensitivity. We derive new limits on the chameleon parameters from existing experiments, and show that most of the remaining chameleon parameter space is readily accessible using atom interferometry.

Nonperturbative theory for the dispersion self-energy of atoms

NASA Astrophysics Data System (ADS)

Thiyam, Priyadarshini; Persson, C.; Brevik, I.; Sernelius, Bo E.; Boström, Mathias

2014-11-01

We go beyond the approximate series expansions used in the dispersion theory of finite-size atoms. We demonstrate that a correct, and nonperturbative, theory dramatically alters the dispersion self-energies of atoms. The nonperturbed theory gives as much as 100 % corrections compared to the traditional series-expanded theory for the smaller noble gas atoms.

Comparison of Atomic Oxygen Erosion Yields of Materials at Various Energy and Impact Angles

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Waters, Deborah L.; Thorson, Stephen D.; deGroh, Kim, K.; Snyder, Aaron; Miller, Sharon

2006-01-01

The atomic oxygen erosion yields of various materials, measured in volume of material oxidized per incident atomic oxygen atom, are compared to the commonly accepted standard of Kapton H (DuPont) polyimide. The ratios of the erosion yield of Kapton H to the erosion yield of various materials are not consistent at different atomic oxygen energies. Although it is most convenient to use isotropic thermal energy RF plasma ashers to assess atomic oxygen durability, the results can be misleading because the relative erosion rates at thermal energies are not necessarily the same as low Earth orbital (LEO) energies of approx.4.5 eV. An experimental investigation of the relative atomic oxygen erosion yields of a wide variety of polymers and carbon was conducted using isotropic thermal energy (approx.0.1 eV) and hyperthermal energy (approx.70 eV) atomic oxygen using an RF plasma asher and an end Hall ion source. For hyperthermal energies, the atomic oxygen erosion yields relative to normal incident Kapton H were compared for sweeping atomic oxygen arrival with that of normal incidence arrival. The results of isotropic thermal energy, normal incident, and sweeping incident atomic oxygen are also compared with measured or projected LEO values.

History of the United States Atomic Energy Commission. Volume II. 1947 / 1952, Atomic Shield

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hewlett, Richard G.; Duncan, Francis

1972-01-01

Sponsored by the Historical Advisory Committee of the Atomic Energy Commission (AEC), this 2-volume series provides an unclassified history of the AEC. Volume I is subtitled ''The New World'' and covers the AEC from 1939 through 1946. This volume, Volume II, is subtitled ''Atomic Shield'' and covers the years 1947 through 1952.

Using atom interferometry to detect dark energy

NASA Astrophysics Data System (ADS)

Burrage, Clare; Copeland, Edmund J.

2016-04-01

We review the tantalising prospect that the first evidence for the dark energy driving the observed acceleration of the universe on giga-parsec scales may be found through metre scale laboratory-based atom interferometry experiments. To do that, we first introduce the idea that scalar fields could be responsible for dark energy and show that in order to be compatible with fifth force constraints, these fields must have a screening mechanism which hides their effects from us within the solar system. Particular emphasis is placed on one such screening mechanism known as the chameleon effect where the field's mass becomes dependent on the environment. The way the field behaves in the presence of a spherical source is determined and we then go on to show how in the presence of the kind of high vacuum associated with atom interferometry experiments, and when the test particle is an atom, it is possible to use the associated interference pattern to place constraints on the acceleration due to the fifth force of the chameleon field - this has already been used to rule out large regions of the chameleon parameter space and maybe one day will be able to detect the force due to the dark energy field in the laboratory.

10 CFR 810.9 - Restrictions on general and specific authorization.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 4 2013-01-01 2013-01-01 false Restrictions on general and specific authorization. 810.9 Section 810.9 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.9 Restrictions on general and specific authorization. A general or specific authorization granted by the...

10 CFR 810.9 - Restrictions on general and specific authorization.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 4 2012-01-01 2012-01-01 false Restrictions on general and specific authorization. 810.9 Section 810.9 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.9 Restrictions on general and specific authorization. A general or specific authorization granted by the...

10 CFR 810.9 - Restrictions on general and specific authorization.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 4 2011-01-01 2011-01-01 false Restrictions on general and specific authorization. 810.9 Section 810.9 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.9 Restrictions on general and specific authorization. A general or specific authorization granted by the...

10 CFR 810.9 - Restrictions on general and specific authorization.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 4 2014-01-01 2014-01-01 false Restrictions on general and specific authorization. 810.9 Section 810.9 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.9 Restrictions on general and specific authorization. A general or specific authorization granted by the...

10 CFR 810.9 - Restrictions on general and specific authorization.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Restrictions on general and specific authorization. 810.9 Section 810.9 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.9 Restrictions on general and specific authorization. A general or specific authorization granted by the...

Spatio-temporal Assessment Of The Land Use Implications Of Solar PV And Bioenergy Deployment In The UK TM Energy Model

NASA Astrophysics Data System (ADS)

Sobral Mourao, Z.; Konadu, D. D.; Skelton, S.; Lupton, R.

2015-12-01

The UK TIMES model (UKTM) succeeds the UK MARKAL as the underlying model of the UK Department of Energy and Climate Change (DECC) for long term energy system planning and policy development. It generates energy system pathways which achieve the 80% greenhouse gas (GHG) emissions reduction target by 2050, stipulated in the UK Climate Change Act (2008), at the least possible cost. Some of these pathways prescribe large-scale deployment of solar PV and indigenously sourced bioenergy, which are land intensive and could result in significant land use transitions; but would this create competition and stress for UK land use? To answer the above question, this study uses an integrated spatio-temporal modelling approach, ForeseerTM, which characterises the interdependencies between the energy and land systems by evaluating the land required under each pathways for solar PV and bioenergy, based on scenarios of a range of PV conversion efficiencies, and energy crop yield projections. The outcome is compared with availability of suitable locations for solar PV and sustainable limits of agricultural land appropriation for bioenergy production to assess potential stresses and competition with other land use services. Preliminary results show UKTM pathways could pose significant impact on the UK land use system. Bioenergy deployment could potentially compete with other land services by taking up a significant part of the available UK agricultural land thus competing directly with food production, most notably livestock production. For pathways with significant solar PV deployment, direct competition would not be focussed on the high quality land used for food crop production but rather for land used for livestock production and other ecosystem services.

Vibrational Energy Transfer from Heme through Atomic Contacts in Proteins.

PubMed

Yamashita, Satoshi; Mizuno, Misao; Tran, Duy Phuoc; Dokainish, Hisham M; Kitao, Akio; Mizutani, Yasuhisa

2018-05-10

A pathway of vibrational energy flow in myoglobin was studied by time-resolved anti-Stokes ultraviolet resonance Raman spectroscopy combined with site-directed mutagenesis. Our previous study suggested that atomic contacts in proteins provide the dominant pathway for energy transfer while covalent bonds do not. In the present study, we directly examined the contributions of covalent bonds and atomic contacts to the pathway of vibrational energy flow by comparing the anti-Stokes resonance Raman spectra of two myoglobin mutants: one lacked a covalent bond between heme and the polypeptide chain and the other retained the intact bond. The two mutants showed no significant difference in temporal changes in the anti-Stokes Raman intensities of the tryptophan bands, implying that the dominant channel of vibrational energy transfer is not through the covalent bond but rather through van der Waals atomic contacts between heme and the protein moiety. The obtained insights contribute to our general understanding of energy transfer in the condensed phase.

26 CFR 1.164-8 - Payments for municipal services in atomic energy communities.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 26 Internal Revenue 2 2013-04-01 2013-04-01 false Payments for municipal services in atomic energy... Corporations § 1.164-8 Payments for municipal services in atomic energy communities. (a) General. For taxable... any community (as defined in section 21b of the Atomic Energy Community Act of 1955 (42 U.S.C. 2304...

26 CFR 1.164-8 - Payments for municipal services in atomic energy communities.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 26 Internal Revenue 2 2010-04-01 2010-04-01 false Payments for municipal services in atomic energy... Corporations § 1.164-8 Payments for municipal services in atomic energy communities. (a) General. For taxable... any community (as defined in section 21b of the Atomic Energy Community Act of 1955 (42 U.S.C. 2304...

26 CFR 1.164-8 - Payments for municipal services in atomic energy communities.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 26 Internal Revenue 2 2011-04-01 2011-04-01 false Payments for municipal services in atomic energy... Corporations § 1.164-8 Payments for municipal services in atomic energy communities. (a) General. For taxable... any community (as defined in section 21b of the Atomic Energy Community Act of 1955 (42 U.S.C. 2304...

26 CFR 1.164-8 - Payments for municipal services in atomic energy communities.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 26 Internal Revenue 2 2012-04-01 2012-04-01 false Payments for municipal services in atomic energy... Corporations § 1.164-8 Payments for municipal services in atomic energy communities. (a) General. For taxable... any community (as defined in section 21b of the Atomic Energy Community Act of 1955 (42 U.S.C. 2304...

26 CFR 1.164-8 - Payments for municipal services in atomic energy communities.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 26 Internal Revenue 2 2014-04-01 2014-04-01 false Payments for municipal services in atomic energy... Corporations § 1.164-8 Payments for municipal services in atomic energy communities. (a) General. For taxable... any community (as defined in section 21b of the Atomic Energy Community Act of 1955 (42 U.S.C. 2304...

Atomic electron energies including relativistic effects and quantum electrodynamic corrections

NASA Technical Reports Server (NTRS)

Aoyagi, M.; Chen, M. H.; Crasemann, B.; Huang, K. N.; Mark, H.

1977-01-01

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.

Matter, energy, and heat transfer in a classical ballistic atom pump.

PubMed

Byrd, Tommy A; Das, Kunal K; Mitchell, Kevin A; Aubin, Seth; Delos, John B

2014-11-01

A ballistic atom pump is a system containing two reservoirs of neutral atoms or molecules and a junction connecting them containing a localized time-varying potential. Atoms move through the pump as independent particles. Under certain conditions, these pumps can create net transport of atoms from one reservoir to the other. While such systems are sometimes called "quantum pumps," they are also models of classical chaotic transport, and their quantum behavior cannot be understood without study of the corresponding classical behavior. Here we examine classically such a pump's effect on energy and temperature in the reservoirs, in addition to net particle transport. We show that the changes in particle number, of energy in each reservoir, and of temperature in each reservoir vary in unexpected ways as the incident particle energy is varied.

Solar and Geothermal Energy: New Competition for the Atom

ERIC Educational Resources Information Center

Carter, Luther J.

1974-01-01

Describes new emphasis on research into solar and geothermal energy resources by governmental action and recent legislation and the decreased emphasis on atomic power in supplementing current energy shortages. (BR)

Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

Atomic Energy Levels in Crystals

DTIC Science & Technology

1961-02-24

testing, evaluation, calibration services, and various consultation and information servics. Research projecta are also performed for other government...agencies when the woric relates to and aupplementi the basic program of the Bureau or when the Bureau’s unique competence is requed aThe scope of...Johns Hopkins University, with the support of the U.S. Atomic Energy Commission, initiated a program of experimental studies of the sharp line

Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kutzler, F.W.; Painter, G.S.

1991-03-15

The rapid variation of charge and spin densities in atoms and molecules provides a severe test for local-density-functional theory and for the use of gradient corrections. In the study reported in this paper, we use the Langreth, Mehl, and Hu (LMH) functional and the generalized gradient approximation (GGA) of Perdew and Yue to calculate {ital s}-{ital d} transition energies, 4{ital s} ionization energies, and 3{ital d} ionization energies for the 3{ital d} transition-metal atoms. These calculations are compared with results from the local-density functional of Vosko, Wilk, and Nusair. By comparison with experimental energies, we find that the gradient functionalsmore » are only marginally more successful than the local-density approximation in calculating energy differences between states in transition-metal atoms. The GGA approximation is somewhat better than the LMH functional for most of the atoms studied, although there are several exceptions.« less

Fifth Semiannual Report of the Commission to the Congress: Atomic Energy Development, 1947- 1948

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lilienthal, David E.; Bacher, Robert F.; Pike, Sumner T.

1949-01-01

The document represents the fifth semiannual report to Congress, covering specifically the various developments in atomic energy since the inception of the Atomic Energy Commission in 1946. This fifth report represents an expansion of effort in all phases of atomic energy development and is prepared against a background of world affairs.

Reconciling Biodiversity Conservation and Widespread Deployment of Renewable Energy Technologies in the UK

PubMed Central

Gove, Benedict; Williams, Leah J.; Beresford, Alison E.; Roddis, Philippa; Campbell, Colin; Teuten, Emma; Langston, Rowena H. W.; Bradbury, Richard B.

2016-01-01

Renewable energy will potentially make an important contribution towards the dual aims of meeting carbon emission reduction targets and future energy demand. However, some technologies have considerable potential to impact on the biodiversity of the environments in which they are placed. In this study, an assessment was undertaken of the realistic deployment potential of a range of renewable energy technologies in the UK, considering constraints imposed by biodiversity conservation priorities. We focused on those energy sources that have the potential to make important energy contributions but which might conflict with biodiversity conservation objectives. These included field-scale solar, bioenergy crops, wind energy (both onshore and offshore), wave and tidal stream energy. The spatially-explicit analysis considered the potential opportunity available for each technology, at various levels of ecological risk. The resultant maps highlight the energy resource available, physical and policy constraints to deployment, and ecological sensitivity (based on the distribution of protected areas and sensitive species). If the technologies are restricted to areas which currently appear not to have significant ecological constraints, the total potential energy output from these energy sources was estimated to be in the region of 5,547 TWh/yr. This would be sufficient to meet projected energy demand in the UK, and help to achieve carbon reduction targets. However, we highlight two important caveats. First, further ecological monitoring and surveillance is required to improve understanding of wildlife distributions and therefore potential impacts of utilising these energy sources. This is likely to reduce the total energy available, especially at sea. Second, some of the technologies under investigation are currently not deployed commercially. Consequently this potential energy will only be available if continued effort is put into developing these energy sources

Reconciling Biodiversity Conservation and Widespread Deployment of Renewable Energy Technologies in the UK.

PubMed

Gove, Benedict; Williams, Leah J; Beresford, Alison E; Roddis, Philippa; Campbell, Colin; Teuten, Emma; Langston, Rowena H W; Bradbury, Richard B

2016-01-01

Renewable energy will potentially make an important contribution towards the dual aims of meeting carbon emission reduction targets and future energy demand. However, some technologies have considerable potential to impact on the biodiversity of the environments in which they are placed. In this study, an assessment was undertaken of the realistic deployment potential of a range of renewable energy technologies in the UK, considering constraints imposed by biodiversity conservation priorities. We focused on those energy sources that have the potential to make important energy contributions but which might conflict with biodiversity conservation objectives. These included field-scale solar, bioenergy crops, wind energy (both onshore and offshore), wave and tidal stream energy. The spatially-explicit analysis considered the potential opportunity available for each technology, at various levels of ecological risk. The resultant maps highlight the energy resource available, physical and policy constraints to deployment, and ecological sensitivity (based on the distribution of protected areas and sensitive species). If the technologies are restricted to areas which currently appear not to have significant ecological constraints, the total potential energy output from these energy sources was estimated to be in the region of 5,547 TWh/yr. This would be sufficient to meet projected energy demand in the UK, and help to achieve carbon reduction targets. However, we highlight two important caveats. First, further ecological monitoring and surveillance is required to improve understanding of wildlife distributions and therefore potential impacts of utilising these energy sources. This is likely to reduce the total energy available, especially at sea. Second, some of the technologies under investigation are currently not deployed commercially. Consequently this potential energy will only be available if continued effort is put into developing these energy sources

Energy dependence of the trapping of uranium atoms by aluminum oxide surfaces

NASA Technical Reports Server (NTRS)

Librecht, K. G.

1979-01-01

The energy dependence of the trapping probability for sputtered U-235 atoms striking an oxidized aluminum collector surface at energies between 1 eV and 184 eV was measured. At the lowest energies, approximately 10% of the uranium atoms are not trapped, while above 10 eV essentially all of them stick. Trapping probabilities averaged over the sputtered energy distribution for uranium incident on gold and mica are also presented.

48 CFR 204.470 - U.S.-International Atomic Energy Agency Additional Protocol.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 3 2010-10-01 2010-10-01 false U.S.-International Atomic Energy Agency Additional Protocol. 204.470 Section 204.470 Federal Acquisition Regulations System DEFENSE... Information Within Industry 204.470 U.S.-International Atomic Energy Agency Additional Protocol. ...

48 CFR 204.470 - U.S.-International Atomic Energy Agency Additional Protocol.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 48 Federal Acquisition Regulations System 3 2011-10-01 2011-10-01 false U.S.-International Atomic Energy Agency Additional Protocol. 204.470 Section 204.470 Federal Acquisition Regulations System DEFENSE... Information Within Industry 204.470 U.S.-International Atomic Energy Agency Additional Protocol. ...

48 CFR 204.470 - U.S.-International Atomic Energy Agency Additional Protocol.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 48 Federal Acquisition Regulations System 3 2012-10-01 2012-10-01 false U.S.-International Atomic Energy Agency Additional Protocol. 204.470 Section 204.470 Federal Acquisition Regulations System DEFENSE... Information Within Industry 204.470 U.S.-International Atomic Energy Agency Additional Protocol. ...

48 CFR 204.470 - U.S.-International Atomic Energy Agency Additional Protocol.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 48 Federal Acquisition Regulations System 3 2014-10-01 2014-10-01 false U.S.-International Atomic Energy Agency Additional Protocol. 204.470 Section 204.470 Federal Acquisition Regulations System DEFENSE... Information Within Industry 204.470 U.S.-International Atomic Energy Agency Additional Protocol. ...

48 CFR 204.470 - U.S.-International Atomic Energy Agency Additional Protocol.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 48 Federal Acquisition Regulations System 3 2013-10-01 2013-10-01 false U.S.-International Atomic Energy Agency Additional Protocol. 204.470 Section 204.470 Federal Acquisition Regulations System DEFENSE... Information Within Industry 204.470 U.S.-International Atomic Energy Agency Additional Protocol. ...

Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Arnold, James (Technical Monitor)

1998-01-01

The addition of tight functions to sulphur and extrapolation to the complete basis set limit are required to obtain accurate atomization energies. Six different extrapolation procedures are tried. The best atomization energies come from the series of basis sets that yield the most consistent results for all extrapolation techniques. In the variable alpha approach, alpha values larger than 4.5 or smaller than 3, appear to suggest that the extrapolation may not be reliable. It does not appear possible to determine a reliable basis set series using only the triple and quadruple zeta based sets. The scalar relativistic effects reduce the atomization of SO and SO2 by 0.34 and 0.81 kcal/mol, respectively, and clearly must be accounted for if a highly accurate atomization energy is to be computed. The magnitude of the core-valence (CV) contribution to the atomization is affected by missing diffuse valence functions. The CV contribution is much more stable if basis set superposition errors are accounted for. A similar study of SF, SF(+), and SF6 shows that the best family of basis sets varies with the nature of the S bonding.

Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions.

PubMed

Harris, Frank E

2016-05-28

Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance rij. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validated by showing that they yield correct results for a large number of integrals published by other investigators.

Energy-loss- and thickness-dependent contrast in atomic-scale electron energy-loss spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tan, Haiyan; Zhu, Ye; Dwyer, Christian

2014-12-31

Atomic-scale elemental maps of materials acquired by core-loss inelastic electron scattering often exhibit an undesirable sensitivity to the unavoidable elastic scattering, making the maps counter-intuitive to interpret. Here, we present a systematic study that scrutinizes the energy-loss and sample-thickness dependence of atomic-scale elemental maps acquired using 100 keV incident electrons in a scanning transmission electron microscope. For single-crystal silicon, the balance between elastic and inelastic scattering means that maps generated from the near-threshold Si-L signal (energy loss of 99 eV) show no discernible contrast for a thickness of 0.5λ (λ is the electron mean-free path, here approximately 110 nm). Atmore » greater thicknesses we observe a counter-intuitive “negative” contrast. Only at much higher energy losses is an intuitive “positive” contrast gradually restored. Our quantitative analysis shows that the energy-loss at which a positive contrast is restored depends linearly on the sample thickness. This behavior is in very good agreement with our double-channeling inelastic scattering calculations. We test a recently-proposed experimental method to correct the core-loss inelastic scattering and restore an intuitive “positive” chemical contrast. The method is demonstrated to be reliable over a large range of energy losses and sample thicknesses. The corrected contrast for near-threshold maps is demonstrated to be (desirably) inversely proportional to sample thickness. As a result, implications for the interpretation of atomic-scale elemental maps are discussed.« less

Relative Energy Shift of a Two-Level Atom in a Cylindrical Spacetime

NASA Astrophysics Data System (ADS)

Zhang, Jia-Lin

2012-11-01

We investigate the evolution dynamics of a two-level atom system interacting with the massless scalar field in a Cylindrical spacetime. We find that both the energy shifts of ground state and excited state can be separated into two parts due to the vacuum fluctuations. One is the corresponding energy shift for a rest atom in four-dimensional Minkowski space without spatial compactification, the other is just the modification of the spatial compactified periodic length. It will reveal that the influence of the presence of one spatial compactified dimension can not be neglected in Lamb shift as the relative energy level shift of an atom.

UK's first NHS high-energy proton beam facility.

PubMed

Shaw, Phil

2017-05-01

With the UK's first high-energy Proton Beam Therapy Centre set to open next year at Manchester's The Christie, young patients with head and neck tumours, cancers close to the skull or spine, or a variety of soft tissue tumours, and adults with cancers difficult to treat using 'conventional' photon-based radiotherapy will, for the first time, be able to receive NHS proton beam therapy (PBT) without having to travel overseas. HEJ editor, Jonathan Baillie, visited the site of The Christie's new £135 million PBT Centre to find out more about the design and construction of a facility which interserve construction director for the North-West, Phil Shaw, describes as one of the most complex and specialist he has worked on.

32 CFR 2400.4 - Atomic Energy Material.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 32 National Defense 6 2013-07-01 2013-07-01 false Atomic Energy Material. 2400.4 Section 2400.4 National Defense Other Regulations Relating to National Defense OFFICE OF SCIENCE AND TECHNOLOGY POLICY REGULATIONS TO IMPLEMENT E.O. 12356; OFFICE OF SCIENCE AND TECHNOLOGY POLICY INFORMATION SECURITY PROGRAM...

32 CFR 2400.4 - Atomic Energy Material.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 32 National Defense 6 2010-07-01 2010-07-01 false Atomic Energy Material. 2400.4 Section 2400.4 National Defense Other Regulations Relating to National Defense OFFICE OF SCIENCE AND TECHNOLOGY POLICY REGULATIONS TO IMPLEMENT E.O. 12356; OFFICE OF SCIENCE AND TECHNOLOGY POLICY INFORMATION SECURITY PROGRAM...

32 CFR 2400.4 - Atomic Energy Material.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 32 National Defense 6 2014-07-01 2014-07-01 false Atomic Energy Material. 2400.4 Section 2400.4 National Defense Other Regulations Relating to National Defense OFFICE OF SCIENCE AND TECHNOLOGY POLICY REGULATIONS TO IMPLEMENT E.O. 12356; OFFICE OF SCIENCE AND TECHNOLOGY POLICY INFORMATION SECURITY PROGRAM...

32 CFR 2400.4 - Atomic Energy Material.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 32 National Defense 6 2011-07-01 2011-07-01 false Atomic Energy Material. 2400.4 Section 2400.4 National Defense Other Regulations Relating to National Defense OFFICE OF SCIENCE AND TECHNOLOGY POLICY REGULATIONS TO IMPLEMENT E.O. 12356; OFFICE OF SCIENCE AND TECHNOLOGY POLICY INFORMATION SECURITY PROGRAM...

32 CFR 2400.4 - Atomic Energy Material.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 32 National Defense 6 2012-07-01 2012-07-01 false Atomic Energy Material. 2400.4 Section 2400.4 National Defense Other Regulations Relating to National Defense OFFICE OF SCIENCE AND TECHNOLOGY POLICY REGULATIONS TO IMPLEMENT E.O. 12356; OFFICE OF SCIENCE AND TECHNOLOGY POLICY INFORMATION SECURITY PROGRAM...

Kinetic energy of shakeoff atomic electrons from 37K β+ decay

NASA Astrophysics Data System (ADS)

Behr, J. A.; Gorelov, A.; Farfan, C.; Smale, S.; Olchanski, K.; Kurchananov, L.; Anholm, M.; Behling, R. S.; Fenker, B.; Shidling, P. D.; Mehlman, M.; Melconian, D.; Ashery, D.; Gwinner, G.; Trinat Collaboration

2013-10-01

We have measured the kinetic energies from 0 to 30 eV of atomic shakeoff electrons from the β+ decay of 37K. Despite much experimental and theoretical work on the distribution of final ion charge states, shakeoff electrons from β- decay have only been measured with energies above 150 eV [Mitrokhovich, Nucl. Phys. Atom. Energy, 11, 125 (2010)]. We use our magneto-optical trap's time-varying magnetic quadrupole field combined with a uniform electric field as a spectrometer. Our result has more 15 eV electrons than a model using the sudden approximation and hydrogenic wavefunctions [Levinger, Phys. Rev. 90, 11 (1958)]. The total energy carried away by electrons is, as expected, a negligible correction to superallowed Ft values. Understanding the energy of these low-energy electrons is important for their use in precision β decay to select events coming from trapped atoms and start time-of-flight for the recoil ions. Our results could provide a benchmark for shakeoff electron calculations used for biological radiation damage [Lee, Comp. Math. Meth in Medicine doi:10.1155/2012/651475]. Support: NSERC, NRC through TRIUMF, DOE ER41747 ER40773, State of Texas, Israel Science Foundation.

Change of Energy of the Cubic Subnanocluster of Iron Under Influence of Interstitial and Substitutional Atoms.

PubMed

Nedolya, Anatoliy V; Bondarenko, Natalya V

2016-12-01

Energy change of an iron face-centred cubic subnanocluster was evaluated using molecular mechanics method depending on the position of a carbon interstitial atom and substitutional atoms of nickel. Calculations of all possible positions of impurity atoms show that the energy change of the system are discrete and at certain positions of the atoms are close to continuous.In terms of energy, when all impurity atoms are on the same edge of an atomic cluster, their positions are more advantageous. The presence of nickel atoms on the edge of a cubic cluster resulted in decrease of potential barrier for a carbon atom and decrease in energy in the whole cluster. A similar drift of a carbon atom from central octahedral interstitial site to the surface in the direction <011> occurred under the influence of surface factors.Such configuration corresponds to decreasing symmetry and increasing the number of possible energy states of a subnanocluster, and it corresponds to the condition of spontaneous crystallization process in an isolated system.Taking into account accidental positions of the nickel atom in the iron cluster, such behaviour of the carbon atom can explain the mechanism of growth of a new phase and formation of new clusters in the presence of other kind of atoms because of surface influence.

Development of a microlesson in teaching energy levels of atoms

NASA Astrophysics Data System (ADS)

Rodriguez, Cherilyn A.; Buan, Amelia T.

2018-01-01

Energy levels of atoms is one of the difficult topics in understanding atomic structure of matter. It appears tobe abstract, theoretical and needs visual representation and images. Hence, in this study a microlesson in teaching the high school chemistry concept on the energy levels of atoms is developed and validated. The researchers utilized backward curriculum design in planning the microlesson to meet the standards of the science K-12 curriculum. The planning process of the microlesson involved a) Identifying the learning competencies in K-12 science curriculum b) write learning objectives c) planning of assessment tools d) making a storyboard e) designing the microlesson and validate and revise the microlesson. The microlesson made use of varied resources in the internet from which the students accessed and collected information about energy levels of atoms. Working in groups, the students synthesized the information on how and why fireworks produce various colors of light through a post card. Findings of the study showed that there was an increase of achievement in learning the content and the students were highly motivated to learn chemistry. Furthermore, the students perceived that the microlesson helped them to understand the chemistry concept through the use of appropriate multimedia activities.

ITFITS model for vibration--translation energy partitioning in atom-- polyatomic molecule collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shobatake, K.; Rice, S.A.; Lee, Y.T.

1973-09-01

A model for vibration-translation energy partitioning in the collinear collision of an atom and an axially symmetric polyatonaic molecule is proposed. The model is based on an extension of the ideas of Mahan and Heidrich, Wilson, and Rapp. Comparison of energy transfers computed from classical trajesctory calculations and the model proposed indicate good agreement when the mass of the free atom is small relative to the mass of the bound atom it strikes. The agreement is less satisfactory when that mass ratio becomes large. (auth)

Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harris, Frank E., E-mail: harris@qtp.ufl.edu

Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance r{sub ij}. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validatedmore » by showing that they yield correct results for a large number of integrals published by other investigators.« less

11. Architectural ELevations & Sections, 233S, U.S. Atomic Energy Commission, ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

11. Architectural ELevations & Sections, 233-S, U.S. Atomic Energy Commission, Hanford Atomic Products Operations, General Electric Company, Dwg. No. H-2-30465, 1956. - Reduction-Oxidation Complex, Plutonium Concentration Facility, 200 West Area, Richland, Benton County, WA

Life cycle assessment of energy from waste via anaerobic digestion: a UK case study.

PubMed

Evangelisti, Sara; Lettieri, Paola; Borello, Domenico; Clift, Roland

2014-01-01

Particularly in the UK, there is potential for use of large-scale anaerobic digestion (AD) plants to treat food waste, possibly along with other organic wastes, to produce biogas. This paper presents the results of a life cycle assessment to compare the environmental impacts of AD with energy and organic fertiliser production against two alternative approaches: incineration with energy production by CHP and landfill with electricity production. In particular the paper investigates the dependency of the results on some specific assumptions and key process parameters. The input Life Cycle Inventory data are specific to the Greater London area, UK. Anaerobic digestion emerges as the best treatment option in terms of total CO2 and total SO2 saved, when energy and organic fertiliser substitute non-renewable electricity, heat and inorganic fertiliser. For photochemical ozone and nutrient enrichment potentials, AD is the second option while incineration is shown to be the most environmentally friendly solution. The robustness of the model is investigated with a sensitivity analysis. The most critical assumption concerns the quantity and quality of the energy substituted by the biogas production. Two key issues affect the development and deployment of future anaerobic digestion plants: maximising the electricity produced by the CHP unit fuelled by biogas and to defining the future energy scenario in which the plant will be embedded. Copyright © 2013 Elsevier Ltd. All rights reserved.

10 CFR 810.12 - Information required in an application for specific authorization.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Information required in an application for specific authorization. 810.12 Section 810.12 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.12 Information required in an application for specific authorization. Each application shall...

10 CFR 810.12 - Information required in an application for specific authorization.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 4 2014-01-01 2014-01-01 false Information required in an application for specific authorization. 810.12 Section 810.12 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.12 Information required in an application for specific authorization. Each application shall...

10 CFR 810.12 - Information required in an application for specific authorization.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 4 2012-01-01 2012-01-01 false Information required in an application for specific authorization. 810.12 Section 810.12 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.12 Information required in an application for specific authorization. Each application shall...

10 CFR 810.12 - Information required in an application for specific authorization.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 4 2013-01-01 2013-01-01 false Information required in an application for specific authorization. 810.12 Section 810.12 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.12 Information required in an application for specific authorization. Each application shall...

10 CFR 810.12 - Information required in an application for specific authorization.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 4 2011-01-01 2011-01-01 false Information required in an application for specific authorization. 810.12 Section 810.12 Energy DEPARTMENT OF ENERGY ASSISTANCE TO FOREIGN ATOMIC ENERGY ACTIVITIES § 810.12 Information required in an application for specific authorization. Each application shall...

Strategy for designing stable and powerful nitrogen-rich high-energy materials by introducing boron atoms.

PubMed

Wu, Wen-Jie; Chi, Wei-Jie; Li, Quan-Song; Li, Ze-Sheng

2017-06-01

One of the most important aims in the development of high-energy materials is to improve their stability and thus ensure that they are safe to manufacture and transport. In this work, we theoretically investigated open-chain N 4 B 2 isomers using density functional theory in order to find the best way of stabilizing nitrogen-rich molecules. The results show that the boron atoms in these isomers are aligned linearly with their neighboring atoms, which facilitates close packing in the crystals of these materials. Upon comparing the energies of nine N 4 B 2 isomers, we found that the structure with alternating N and B atoms had the lowest energy. Structures with more than one nitrogen atom between two boron atoms had higher energies. The energy of N 4 B 2 increases by about 50 kcal/mol each time it is rearranged to include an extra nitrogen atom between the two boron atoms. More importantly, our results also show that boron atoms stabilize nitrogen-rich molecules more efficiently than carbon atoms do. Also, the combustion of any isomer of N 4 B 2 releases more heat than the corresponding isomer of N 4 C 2 does under well-oxygenated conditions. Our study suggests that the three most stable N 4 B 2 isomers (BN13, BN24, and BN34) are good candidates for high-energy molecules, and it outlines a new strategy for designing stable boron-containing high-energy materials. Graphical abstract The structural characteristics, thermodynamic stabilities, and exothermic properties of nitrogen-rich N 4 B 2 isomers were investigated by means of density functional theory.

Low energy collisions of spin-polarized metastable argon atoms with ground state argon atoms

NASA Astrophysics Data System (ADS)

Taillandier-Loize, T.; Perales, F.; Baudon, J.; Hamamda, M.; Bocvarski, V.; Ducloy, M.; Correia, F.; Fabre, N.; Dutier, G.

2018-04-01

The collision between a spin-polarized metastable argon atom in Ar* (3p54s, 3P2, M = +2) state slightly decelerated by the Zeeman slower-laser technique and a co-propagating thermal ground state argon atom Ar (3p6, 1S0), both merged from the same supersonic beam, but coming through adjacent slots of a rotating disk, is investigated at the center of mass energies ranging from 1 to 10 meV. The duration of the laser pulse synchronised with the disk allows the tuning of the relative velocity and thus the collision energy. At these sub-thermal energies, the ‘resonant metastability transfer’ signal is too small to be evidenced. The explored energy range requires using indiscernibility amplitudes for identical isotopes to have a correct interpretation of the experimental results. Nevertheless, excitation transfers are expected to increase significantly at much lower energies as suggested by previous theoretical predictions of potentials 2g(3P2) and 2u(3P2). Limits at ultra-low collisional energies of the order of 1 mK (0.086 μeV) or less, where gigantic elastic cross sections are expected, will also be discussed. The experimental method is versatile and could be applied using different isotopes of Argon like 36Ar combined with 40Ar, as well as other rare gases among which Krypton should be of great interest thanks to the available numerous isotopes present in a natural gas mixture.

Level-energy-dependent mean velocities of excited tungsten atoms sputtered by krypton-ion bombardment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nogami, Keisuke; Sakai, Yasuhiro; Mineta, Shota

2015-11-15

Visible emission spectra were acquired from neutral atoms sputtered by 35–60 keV Kr{sup +} ions from a polycrystalline tungsten surface. Mean velocities of excited tungsten atoms in seven different 6p states were also obtained via the dependence of photon intensities on the distance from the surface. The average velocities parallel to the surface normal varied by factors of 2–4 for atoms in the different 6p energy levels. However, they were almost independent of the incident ion kinetic energy. The 6p-level energy dependence indicated that the velocities of the excited atoms were determined by inelastic processes that involve resonant charge exchange.

Underwater Sound Levels at a Wave Energy Device Testing Facility in Falmouth Bay, UK.

PubMed

Garrett, Joanne K; Witt, Matthew J; Johanning, Lars

2016-01-01

Passive acoustic monitoring devices were deployed at FaBTest in Falmouth Bay, UK, a marine renewable energy device testing facility during trials of a wave energy device. The area supports considerable commercial shipping and recreational boating along with diverse marine fauna. Noise monitoring occurred during (1) a baseline period, (2) installation activity, (3) the device in situ with inactive power status, and (4) the device in situ with active power status. This paper discusses the preliminary findings of the sound recording at FabTest during these different activity periods of a wave energy device trial.

40 CFR 23.9 - Timing of Administrator's action under the Atomic Energy Act.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 1 2014-07-01 2014-07-01 false Timing of Administrator's action under the Atomic Energy Act. 23.9 Section 23.9 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Atomic Energy Act. Unless the Administrator otherwise explicitly provides in a particular order, the time...

40 CFR 23.9 - Timing of Administrator's action under the Atomic Energy Act.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 1 2010-07-01 2010-07-01 false Timing of Administrator's action under the Atomic Energy Act. 23.9 Section 23.9 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Atomic Energy Act. Unless the Administrator otherwise explicitly provides in a particular order, the time...

40 CFR 23.9 - Timing of Administrator's action under the Atomic Energy Act.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 1 2011-07-01 2011-07-01 false Timing of Administrator's action under the Atomic Energy Act. 23.9 Section 23.9 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Atomic Energy Act. Unless the Administrator otherwise explicitly provides in a particular order, the time...

40 CFR 23.9 - Timing of Administrator's action under the Atomic Energy Act.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 1 2012-07-01 2012-07-01 false Timing of Administrator's action under the Atomic Energy Act. 23.9 Section 23.9 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Atomic Energy Act. Unless the Administrator otherwise explicitly provides in a particular order, the time...

40 CFR 23.9 - Timing of Administrator's action under the Atomic Energy Act.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 1 2013-07-01 2013-07-01 false Timing of Administrator's action under the Atomic Energy Act. 23.9 Section 23.9 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Atomic Energy Act. Unless the Administrator otherwise explicitly provides in a particular order, the time...

Atomic Radius and Charge Parameter Uncertainty in Biomolecular Solvation Energy Calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xiu; Lei, Huan; Gao, Peiyuan

Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determined, leading to uncertainty in the values of these parameters and in the results of solvation energy calculations using these parameters. This paper presents a method for quantifying this uncertainty in solvation energies using surrogate models based on generalized polynomial chaos (gPC) expansions. There are relatively few atom types used to specify radii parameters in implicit solvation calculations; therefore, surrogate models for these low-dimensional spaces could be constructed using least-squares fitting. However, there are many moremore » types of atomic charges; therefore, construction of surrogate models for the charge parameter space required compressed sensing combined with an iterative rotation method to enhance problem sparsity. We present results for the uncertainty in small molecule solvation energies based on these approaches. Additionally, we explore the correlation between uncertainties due to radii and charges which motivates the need for future work in uncertainty quantification methods for high-dimensional parameter spaces.« less

Heavy Atom Vibrational Modes and Low-Energy Vibrational Autodetachment in Nitromethane Anions

NASA Astrophysics Data System (ADS)

Thompson, Michael C.; Baraban, Joshua H.; Stanton, John F.; Weber, J. Mathias

2015-06-01

We use Ar predissociation and vibrational autodetachment below 2100 wn to obtain vibrational spectra of the low-energy modes of nitromethane anion. We interpret the spectra using anharmonic calculations, which reveal strong mode coupling and Fermi resonances. Not surprisingly, the number of evaporated Ar atoms varies with photon energy, and we follow the propensity of evaporating two versus one Ar atoms as photon energy increases. The photodetachment spectrum is discussed in the context of threshold effects and the importance of hot bands.

Multiloop atom interferometer measurements of chameleon dark energy in microgravity

NASA Astrophysics Data System (ADS)

Chiow, Sheng-wey; Yu, Nan

2018-02-01

Chameleon field is one of the promising candidates of dark energy scalar fields. As in all viable candidate field theories, a screening mechanism is implemented to be consistent with all existing tests of general relativity. The screening effect in the chameleon theory manifests its influence limited only to the thin outer layer of a bulk object, thus producing extra forces orders of magnitude weaker than that of the gravitational force of the bulk. For pointlike particles such as atoms, the depth of screening is larger than the size of the particle, such that the screening mechanism is ineffective and the chameleon force is fully expressed on the atomic test particles. Extra force measurements using atom interferometry are thus much more sensitive than bulk mass based measurements, and indeed have placed the most stringent constraints on the parameters characterizing chameleon field. In this paper, we present a conceptual measurement approach for chameleon force detection using atom interferometry in microgravity, in which multiloop atom interferometers exploit specially designed periodic modulation of chameleon fields. We show that major systematics of the dark energy force measurements, i.e., effects of gravitational forces and their gradients, can be suppressed below all hypothetical chameleon signals in the parameter space of interest.

Atomic solid state energy scale: Universality and periodic trends in oxidation state

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pelatt, Brian D.; Kokenyesi, Robert S.; Ravichandran, Ram

2015-11-15

The atomic solid state energy (SSE) scale originates from a plot of the electron affinity (EA) and ionization potential (IP) versus band gap (E{sub G}). SSE is estimated for a given atom by assessing an average EA (for a cation) or an average IP (for an anion) for binary inorganic compounds having that specific atom as a constituent. Physically, SSE is an experimentally-derived average frontier orbital energy referenced to the vacuum level. In its original formulation, 69 binary closed-shell inorganic semiconductors and insulators were employed as a database, providing SSE estimates for 40 elements. In this contribution, EA and IPmore » versus E{sub G} are plotted for an additional 92 compounds, thus yielding SSE estimates for a total of 64 elements from the s-, p-, d-, and f-blocks of the periodic table. Additionally, SSE is refined to account for its dependence on oxidation state. Although most cations within the SSE database are found to occur in a single oxidation state, data are available for nine d-block transition metals and one p-block main group metal in more than one oxidation state. SSE is deeper in energy for a higher cation oxidation state. Two p-block main group non-metals within the SSE database are found to exist in both positive and negative oxidation states so that they can function as a cation or anion. SSEs for most cations are positioned above −4.5 eV with respect to the vacuum level, and SSEs for all anions are positioned below. Hence, the energy −4.5 eV, equal to the hydrogen donor/acceptor ionization energy ε(+/−) or equivalently the standard hydrogen electrode energy, is considered to be an absolute energy reference for chemical bonding in the solid state. - Highlights: • Atomic solid-state energies are estimated for 64 elements from experimental data. • The relationship between atomic SSEs and oxidation state is assessed. • Cations are positioned above and absolute energy of −4.5 eV and anions below.« less

Energy loss and inelastic diffraction of fast atoms at grazing incidence

NASA Astrophysics Data System (ADS)

Roncin, Philippe; Debiossac, Maxime; Oueslati, Hanene; Raouafi, Fayçal

2018-07-01

The diffraction of fast atoms at grazing incidence on crystal surfaces (GIFAD) was first interpreted only in terms of elastic diffraction from a perfectly periodic rigid surface with atoms fixed at equilibrium positions. Recently, a new approach has been proposed, referred here as the quantum binary collision model (QBCM). The QBCM takes into account both the elastic and inelastic momentum transfers via the Lamb-Dicke probability. It suggests that the shape of the inelastic diffraction profiles are log-normal distributions with a variance proportional to the nuclear energy loss deposited on the surface. For keV Neon atoms impinging on a LiF(0 0 1) surface under an incidence angle θ , the predictions of the QBCM in its analytic version are compared with numerical trajectory simulations. Some of the assumptions such as the planar continuous form, the possibility to neglect the role of lithium atoms and the influence of temperature are investigated. A specific energy loss dependence ΔE ∝θ7 is identified in the quasi-elastic regime merging progressively to the classical onset ΔE ∝θ3 . The ratio of these two predictions highlights the role of quantum effects in the energy loss.

Land use impacts of low-carbon energy system transition - the case of UK bioenergy deployment under the Carbon Plan

NASA Astrophysics Data System (ADS)

Konadu, D. D.; Sobral Mourao, Z.; Lupton, R.; Skelton, S.

2015-12-01

The UK Department of Energy and Climate Change has developed four low-carbon energy transition pathways - the Carbon Plan - towards achieving the legally binding 80% territorial greenhouse gas emissions reduction, stipulated in the 2008 Climate Change Act by 2050. All the pathways require increase in bioenergy deployment, of which a significant amount could be indigenously sourced from crops. But will increased domestic production of energy crops conflict with other land use and ecosystem priorities? To address this question, a coupled analysis of the four energy transition pathways and land use has been developed using an integrated resource accounting platform called ForeseerTM. The two systems are connected by the bioenergy component, and are projected forward in time to 2050, under different scenarios of energy crop composition and yield, and accounting for various constraints on land use for agriculture and ecosystem services. The results show between 7 and 61% of UK agricultural land could be required to meet bioenergy deployment projections under different combinations of crop yield and compositions for the transition pathways. This could result in competition for land for food production and other socio-economic and ecological land uses. Consequently, the potential role of bioenergy in achieving UK emissions reduction targets may face significant deployment challenges.

Atomic Oxygen Durability Evaluation of Protected Polymers Using Thermal Energy Plasma Systems

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Rutledge, Sharon K.; Degroh, Kim K.; Stidham, Curtis R.; Gebauer, Linda; Lamoreaux, Cynthia M.

1995-01-01

The durability evaluation of protected polymers intended for use in low Earth orbit (LEO) has necessitated the use of large-area, high-fluence, atomic oxygen exposure systems. Two thermal energy atomic oxygen exposure systems which are frequently used for such evaluations are radio frequency (RF) plasma ashers and electron cyclotron resonance plasma sources. Plasma source testing practices such as ample preparation, effective fluence prediction, atomic oxygen flux determination, erosion measurement, operational considerations, and erosion yield measurements are presented. Issues which influence the prediction of in-space durability based on ground laboratory thermal energy plasma system testing are also addressed.

Catchment scale water resource constraints on UK policies for low-carbon energy system transition

NASA Astrophysics Data System (ADS)

Konadu, D. D.; Fenner, R. A.

2017-12-01

Long-term low-carbon energy transition policy of the UK presents national scale propositions of different low-carbon energy system options that lead to meeting GHG emissions reduction target of 80% on 1990 levels by 2050. Whilst national-scale assessments suggests that water availability may not be a significant constrain on future thermal power generation systems in this pursuit, these analysis fail to capture the appropriate spatial scale where water resource decisions are made, i.e. at the catchment scale. Water is a local resource, which also has significant spatio-temporal regional and national variability, thus any policy-relevant water-energy nexus analysis must be reflective of these characteristics. This presents a critical challenge for policy relevant water-energy nexus analysis. This study seeks to overcome the above challenge by using a linear spatial-downscaling model to allocate nationally projected water-intensive energy system infrastructure/technologies to the catchment level, and estimating the water requirements for the deployment of these technologies. The model is applied to the UK Committee on Climate Change Carbon Budgets to 2030 as a case study. The paper concludes that whilst national-scale analyses show minimal long-term water related impacts, catchment level appraisal of water resource requirements reveal significant constraints in some locations. The approach and results presented in this study thus, highlights the importance of bringing together scientific understanding, data and analysis tools to provide better insights for water-energy nexus decisions at the appropriate spatial scale. This is particularly important for water stressed regions where the water-energy nexus must be analysed at appropriate spatial resolution to capture the full water resource impact of national energy policy.

Atomic-powered democracy: Policy against politics in the quest for American nuclear energy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Williams, R.W.

This dissertation focuses on the relationship of American nuclear energy to democracy. It examines whether the nuclear policy processes have furthered the legitimacy-government accountability and citizen participation-which the democratic institutes are based. Nuclear policy and its institutions have placed severe limitations on democratic practices. Contravened democracy is seen most clearly in the decoupling of policy from politics. Decoupling refers to the weakening of institutional linkages between citizens and government, and to the erosion of the norms that ground liberal democracy. Decoupling is manifested in policy centralization, procedural biases, technical rationality, and the spatial displacement of conflict. Decoupling has normative implications:more » While federal accountability was limited and citizen participation was shackled, other major groups enjoyed privileged access to policy making. The decoupling of nuclear policy from politics arose within the context of US liberal-democratic capitalism. The federal government pursued its own goals of defense and world leadership. Yet, it was not structurally autonomous from the hegemony of the political-economic context. Economically, the Atomic Energy Act did not permit federal agencies to directly invest in power plant construction, and did not authorize them to commercially generate electricity. Private industry was structurally placed to domesticate the atom. Politically, the liberal-democratic system hampered an unquestioning pursuit of atomic energy. Federal institutions have been forced to heed some of the anti-nuclear concerns. The pervasive influence of the US political economy on nuclear policy has come to transgress democracy. Nuclear power's growth faltered during the 1970s. The political and economic constraints on federal actions have limited the means available to revive a becalmed nuclear industry; this has exerted strong pressure on federal institutions to decouple policy from

Monte Carlo Computational Modeling of the Energy Dependence of Atomic Oxygen Undercutting of Protected Polymers

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Stueber, Thomas J.; Norris, Mary Jo

1998-01-01

A Monte Carlo computational model has been developed which simulates atomic oxygen attack of protected polymers at defect sites in the protective coatings. The parameters defining how atomic oxygen interacts with polymers and protective coatings as well as the scattering processes which occur have been optimized to replicate experimental results observed from protected polyimide Kapton on the Long Duration Exposure Facility (LDEF) mission. Computational prediction of atomic oxygen undercutting at defect sites in protective coatings for various arrival energies was investigated. The atomic oxygen undercutting energy dependence predictions enable one to predict mass loss that would occur in low Earth orbit, based on lower energy ground laboratory atomic oxygen beam systems. Results of computational model prediction of undercut cavity size as a function of energy and defect size will be presented to provide insight into expected in-space mass loss of protected polymers with protective coating defects based on lower energy ground laboratory testing.

75 FR 3946 - Tennessee Valley Authority; Establishment of Atomic Safety and Licensing Board

Federal Register 2010, 2011, 2012, 2013, 2014

2010-01-25

... NUCLEAR REGULATORY COMMISSION [Docket Nos. 50-438-CP, 50-439-CP; ASLBP No. 10-896-01-CP-BD01] Tennessee Valley Authority; Establishment of Atomic Safety and Licensing Board Pursuant to delegation by the Commission dated December 29, 1972, published in the Federal Register, 37 FR 28,710 (1972), and the...

Assessing national nutrition security: The UK reliance on imports to meet population energy and nutrient recommendations

PubMed Central

Clark, Heather; Whybrow, Stephen; de Ruiter, Henri; McNeill, Geraldine

2018-01-01

Nutrition security describes the adequacy of the food supply to meet not only energy but also macronutrient and micronutrient requirements for the population. The aim of this study was to develop a method to assess trends in national nutrition security and the contribution of imports to nutrition security, using the UK as a case study. Food supply data from FAO food balance sheets and national food composition tables were used to estimate the nutrient content of domestically produced food, imported food and exported food. Nutrition security was defined as the total nutrient supply (domestic production, minus exports, plus imports) to meet population-level nutrient requirements. The results showed that the UK was nutrition secure over the period 1961–2011 for energy, macronutrients and key micronutrients, with the exception of total carbohydrates and fibre, which may be due to the loss of fibre incurred by processing cereals into refined products. The supply of protein exceeded population requirements and could be met with domestic production alone. Even excluding all meat there was sufficient protein for population requirements. The supply of total fat, saturated fat and sugar considerably exceeded the current dietary recommendation. As regards nutrition security in 2010, the UK was reliant on imported foods to meet energy, fibre, total carbohydrate, iron, zinc and vitamin A requirements. This analysis demonstrates the importance of including nutrients other than energy to determine the adequacy of the food supply. The methodology also provides an alternative perspective on food security and self-sufficiency by assessing the dependency on imports to meet population level nutritional requirements. PMID:29489830

Assessing national nutrition security: The UK reliance on imports to meet population energy and nutrient recommendations.

PubMed

Macdiarmid, Jennie I; Clark, Heather; Whybrow, Stephen; de Ruiter, Henri; McNeill, Geraldine

2018-01-01

Nutrition security describes the adequacy of the food supply to meet not only energy but also macronutrient and micronutrient requirements for the population. The aim of this study was to develop a method to assess trends in national nutrition security and the contribution of imports to nutrition security, using the UK as a case study. Food supply data from FAO food balance sheets and national food composition tables were used to estimate the nutrient content of domestically produced food, imported food and exported food. Nutrition security was defined as the total nutrient supply (domestic production, minus exports, plus imports) to meet population-level nutrient requirements. The results showed that the UK was nutrition secure over the period 1961-2011 for energy, macronutrients and key micronutrients, with the exception of total carbohydrates and fibre, which may be due to the loss of fibre incurred by processing cereals into refined products. The supply of protein exceeded population requirements and could be met with domestic production alone. Even excluding all meat there was sufficient protein for population requirements. The supply of total fat, saturated fat and sugar considerably exceeded the current dietary recommendation. As regards nutrition security in 2010, the UK was reliant on imported foods to meet energy, fibre, total carbohydrate, iron, zinc and vitamin A requirements. This analysis demonstrates the importance of including nutrients other than energy to determine the adequacy of the food supply. The methodology also provides an alternative perspective on food security and self-sufficiency by assessing the dependency on imports to meet population level nutritional requirements.

Have women born outside the U.K. driven the rise in U.K. births since 2001?

PubMed

Tromans, Nicola; Natamba, Eva; Jefferie, Julie

2009-01-01

The number of births in the U.K. has increased each year since 2001. This article examines the demographic drivers underlying this rise, assessing the contribution of U.K. born and foreign born women. It brings together key information from across the U.K. to provide a coherent picture of childbearing trends among U.K. born and foreign born women since 2001. Geographical variations in the proportion of births to foreign born women are also explored at the local authority level.

Effect of Atomic Charges on Octanol-Water Partition Coefficient Using Alchemical Free Energy Calculation.

PubMed

Ogata, Koji; Hatakeyama, Makoto; Nakamura, Shinichiro

2018-02-15

The octanol-water partition coefficient (log P ow ) is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the log P ow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆ G water values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of log P ow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted log P ow values.

Energy from the Atom. A Basic Teaching Unit on Energy. Revised.

ERIC Educational Resources Information Center

McDermott, Hugh, Ed.; Scharmann, Larry, Ed.

Recommended for grades 9-12 social studies and/or physical science classes, this 4-8 day unit focuses on four topics: (1) the background and history of atomic development; (2) two common types of nuclear reactors (boiling water and pressurized water reactors); (3) disposal of radioactive waste; and (4) the future of nuclear energy. Each topic…

1978 bibliography of atomic and molecular processes. [Bibliography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

This annotated bibliography lists 2557 works on atomic and molecular processes reported in publications dated 1978. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing are indexes of reactants and authors.

1979 bibliography of atomic and molecular processes. [Bibliography

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

1980-08-01

This annotated bibliography lists 2146 works on atomic and molecular processes reported in publications dated 1979. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory, to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing are indexes of reactants and authors.

Weyl Exceptional Rings in a Three-Dimensional Dissipative Cold Atomic Gas (Author’s Manuscript)

DTIC Science & Technology

2017-01-27

Weyl Exceptional Rings in a Three-Dimensional Dissipative Cold Atomic Gas Yong Xu,∗ Sheng-Tao Wang, and L.-M. Duan Department of Physics, University...atomic gas trapped in an optical lattice. Recently, condensed matter systems have proven to be a powerful platform to study low energy gapless...possess a nonzero quantized Chern number. This leads to a natural question of whether there exists a topological ring exhibiting both a quantized Chern

12. Architectural Floor Plans, 233S, U.S. Atomic Energy Commission, Hanford ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

12. Architectural Floor Plans, 233-S, U.S. Atomic Energy Commission, Hanford Atomic Products Operations, General Electric Company, Dwg. H-2-30464, 1956. - Reduction-Oxidation Complex, Plutonium Concentration Facility, 200 West Area, Richland, Benton County, WA

Resonance interaction energy between two entangled atoms in a photonic bandgap environment.

PubMed

Notararigo, Valentina; Passante, Roberto; Rizzuto, Lucia

2018-03-26

We consider the resonance interaction energy between two identical entangled atoms, where one is in the excited state and the other in the ground state. They interact with the quantum electromagnetic field in the vacuum state and are placed in a photonic-bandgap environment with a dispersion relation quadratic near the gap edge and linear for low frequencies, while the atomic transition frequency is assumed to be inside the photonic gap and near its lower edge. This problem is strictly related to the coherent resonant energy transfer between atoms in external environments. The analysis involves both an isotropic three-dimensional model and the one-dimensional case. The resonance interaction asymptotically decays faster with distance compared to the free-space case, specifically as 1/r 2 compared to the 1/r free-space dependence in the three-dimensional case, and as 1/r compared to the oscillatory dependence in free space for the one-dimensional case. Nonetheless, the interaction energy remains significant and much stronger than dispersion interactions between atoms. On the other hand, spontaneous emission is strongly suppressed by the environment and the correlated state is thus preserved by the spontaneous-decay decoherence effects. We conclude that our configuration is suitable for observing the elusive quantum resonance interaction between entangled atoms.

Correlation of Hydrogen-Atom Abstraction Reaction Efficiencies for Aryl Radicals with their Vertical Electron Affinities and the Vertical Ionization Energies of the Hydrogen Atom Donors

PubMed Central

Jing, Linhong; Nash, John J.

2009-01-01

The factors that control the reactivities of aryl radicals toward hydrogen-atom donors were studied by using a dual-cell Fourier-transform ion cyclotron resonance mass spectrometer (FT – ICR). Hydrogen-atom abstraction reaction efficiencies for two substrates, cyclohexane and isopropanol, were measured for twenty-three structurally different, positively-charged aryl radicals, which included dehydrobenzenes, dehydronaphthalenes, dehydropyridines, and dehydro(iso)quinolines. A logarithmic correlation was found between the hydrogen-atom abstraction reaction efficiencies and the (calculated) vertical electron affinities (EA) of the aryl radicals. Transition state energies calculated for three of the aryl radicals with isopropanol were found to correlate linearly with their (calculated) EAs. No correlation was found between the hydrogen-atom abstraction reaction efficiencies and the (calculated) enthalpy changes for the reactions. Measurement of the reaction efficiencies for the reactions of several different hydrogen-atom donors with a few selected aryl radicals revealed a logarithmic correlation between the hydrogen-atom abstraction reaction efficiencies and the vertical ionization energies (IE) of the hydrogen-atom donors, but not the lowest homolytic X – H (X = heavy atom) bond dissociation energies of the hydrogen-atom donors. Examination of the hydrogen-atom abstraction reactions of twenty-nine different aryl radicals and eighteen different hydrogen-atom donors showed that the reaction efficiency increases (logarithmically) as the difference between the IE of the hydrogen-atom donor and the EA of the aryl radical decreases. This dependence is likely to result from the increasing polarization, and concomitant stabilization, of the transition state as the energy difference between the neutral and ionic reactants decreases. Thus, the hydrogen-atom abstraction reaction efficiency for an aryl radical can be “tuned” by structural changes that influence either

A Free-Energy Approach for All-Atom Protein Simulation

PubMed Central

Verma, Abhinav; Wenzel, Wolfgang

2009-01-01

All-atom free-energy methods offer a promising alternative to kinetic molecular mechanics simulations of protein folding and association. Here we report an accurate, transferable all-atom biophysical force field (PFF02) that stabilizes the native conformation of a wide range of proteins as the global optimum of the free-energy landscape. For 32 proteins of the ROSETTA decoy set and six proteins that we have previously folded with PFF01, we find near-native conformations with an average backbone RMSD of 2.14 Å to the native conformation and an average Z-score of −3.46 to the corresponding decoy set. We used nonequilibrium sampling techniques starting from completely extended conformations to exhaustively sample the energy surface of three nonhomologous hairpin-peptides, a three-stranded β-sheet, the all-helical 40 amino-acid HIV accessory protein, and a zinc-finger ββα motif, and find near-native conformations for the minimal energy for each protein. Using a massively parallel evolutionary algorithm, we also obtain a near-native low-energy conformation for the 54 amino-acid engrailed homeodomain. Our force field thus stabilized near-native conformations for a total of 20 proteins of all structure classes with an average RMSD of only 3.06 Å to their respective experimental conformations. PMID:19413955

A free-energy approach for all-atom protein simulation.

PubMed

Verma, Abhinav; Wenzel, Wolfgang

2009-05-06

All-atom free-energy methods offer a promising alternative to kinetic molecular mechanics simulations of protein folding and association. Here we report an accurate, transferable all-atom biophysical force field (PFF02) that stabilizes the native conformation of a wide range of proteins as the global optimum of the free-energy landscape. For 32 proteins of the ROSETTA decoy set and six proteins that we have previously folded with PFF01, we find near-native conformations with an average backbone RMSD of 2.14 A to the native conformation and an average Z-score of -3.46 to the corresponding decoy set. We used nonequilibrium sampling techniques starting from completely extended conformations to exhaustively sample the energy surface of three nonhomologous hairpin-peptides, a three-stranded beta-sheet, the all-helical 40 amino-acid HIV accessory protein, and a zinc-finger beta beta alpha motif, and find near-native conformations for the minimal energy for each protein. Using a massively parallel evolutionary algorithm, we also obtain a near-native low-energy conformation for the 54 amino-acid engrailed homeodomain. Our force field thus stabilized near-native conformations for a total of 20 proteins of all structure classes with an average RMSD of only 3.06 A to their respective experimental conformations.

College Chemistry Students' Understanding of Potential Energy in the Context of Atomic-Molecular Interactions

ERIC Educational Resources Information Center

Becker, Nicole M.; Cooper, Melanie M.

2014-01-01

Understanding the energy changes that occur as atoms and molecules interact forms the foundation for understanding the macroscopic energy changes that accompany chemical processes. In order to identify ways to scaffold students' understanding of the connections between atomic-molecular and macroscopic energy perspectives, we conducted a…

Annual Report to Congress of the Atomic Energy Commission for 1969

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seaborg, Glenn T.

1970-01-31

The document represents the 1969 Annual Report of the Atomic Energy Commission (AEC) to Congress. The report opens with ''An Introduction to the Atomic Energy Programs during 1969'' followed by 17 Chapters, 8 appendices and an index. Chapters are as follows: (1) Source, Special, and Byproduct Nuclear Materials; (2) Nuclear Materials Safeguards; (3) The Nuclear Defense Effort; (4) Naval Propulsion Reactors; (5) Reactor Development and Technology; (6) Licensing and Regulating the Atom; (7) Operational and Public Safety; (8) Space Nuclear Propulsion; (9) Specialized Nuclear Power; (10) Isotopic Radiation Applications; (11) Peaceful Nuclear Explosives; (12) International Affairs and Cooperation; (13) Informationalmore » and Related Activities; (14) Nuclear Education and Training; (15) Biomedical and Physical Research; (16) Industrial Participation Aspects; and, (17) Administrative and Management Matters.« less

Annual Report to Congress of the Atomic Energy Commission for 1968

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seaborg, Glenn T.

1969-01-31

The document represents the 1968 Annual Report of the Atomic Energy Commission (AEC) to Congress. The report opens with ''An Introduction to the Atomic Energy Programs during 1968'' followed by 17 Chapters, 8 appendices and an index. Chapters are as follows: (1) Source, Special, and Nuclear Byproduct Materials; (2) Nuclear Materials Safeguards; (3) The Nuclear Defense Effort; (4) Naval Propulsion Reactors; (5) Reactor Development and Technology; (6) Licensing and Regulating the Atom; (7) Operational and Public Safety; (8) Nuclear Rocket Propulsion; (9) Specialized Nuclear Power; (10) Isotopic Radiation Applications; (11) Peaceful Nuclear Explosives; (12) International Affairs and Cooperation; (13) Informationalmore » and Related Activities; (14) Nuclear Education and Training; (15) Biomedical and Physical Research; (16) Industrial Participation Aspects; and, (17) Administrative and Management Matters.« less

Analytical dependence of effective atomic number on the elemental composition of matter and radiation energy in the range 10-1000 keV

NASA Astrophysics Data System (ADS)

Eritenko, A. N.; Tsvetiansky, A. L.; Polev, A. A.

2018-01-01

In the present paper, a universal analytical dependence of effective atomic number on the composition of matter and radiation energy is proposed. This enables one to consider the case of a strong difference in the elemental composition with respect to their atomic numbers over a wide energy range. The contribution of photoelectric absorption and incoherent and coherent scattering during the interaction between radiation and matter is considered. For energy values over 40 keV, the contribution of coherent scattering does not exceed approximately 10% that can be neglected at a further consideration. The effective atomic numbers calculated on the basis of the proposed relationships are compared to the results of calculations based on other methods considered by different authors on the basis of experimental and tabulated data on mass and atomic attenuation coefficients. The examination is carried out for both single-element (e.g., 6C, 14Si, 28Cu, 56Ba, and 82Pb) and multi-element materials. Calculations are performed for W1-xCux alloys (x = 0.35; x = 0.4), PbO, ther moluminescent dosimetry compounds (56Ba, 48Cd, 41Sr, 20Ca, 12Mg, and 11Na), and SO4 in a wide energy range. A case with radiation energy between the K- and L1-absorption edges is considered for 82Pb, 74W, 56Ba, 48Cd, and 38Sr. This enables to substantially simplify the calculation of the atomic number and will be useful in technical and scientific fields related to the interaction between X-ray/gamma radiation and matter.

Energy Levels and Spectral Lines of Li Atoms in White Dwarf Strength Magnetic Fields

NASA Astrophysics Data System (ADS)

Zhao, L. B.

2018-04-01

A theoretical approach based on B-splines has been developed to calculate atomic structures and discrete spectra of Li atoms in a strong magnetic field typical of magnetic white dwarf stars. Energy levels are presented for 20 electronic states with the symmetries 20+, 20‑, 2(‑1)+, 2(‑1)‑, and 2(‑2)+. The magnetic field strengths involved range from 0 to 2350 MG. The wavelengths and oscillator strengths for the electric dipole transitions relevant to these magnetized atomic states are reported. The current results are compared to the limited theoretical data in the literature. A good agreement has been found for the lower energy levels, but a significant discrepancy is clearly visible for the higher energy levels. The existing discrepancies of the wavelengths and oscillator strengths are also discussed. Our investigation shows that the spectrum data of magnetized Li atoms previously published are obviously far from meeting requirements of analyzing discrete atomic spectra of magnetic white dwarfs with lithium atmospheres.

Considerable knock-on displacement of metal atoms under a low energy electron beam.

PubMed

Gu, Hengfei; Li, Geping; Liu, Chengze; Yuan, Fusen; Han, Fuzhou; Zhang, Lifeng; Wu, Songquan

2017-03-15

Under electron beam irradiation, knock-on atomic displacement is commonly thought to occur only when the incident electron energy is above the incident-energy threshold of the material in question. However, we report that when exposed to intense electrons at room temperature at a low incident energy of 30 keV, which is far below the theoretically predicted incident-energy threshold of zirconium, Zircaloy-4 (Zr-1.50Sn-0.25Fe-0.15Cr (wt.%)) surfaces can undergo considerable displacement damage. We demonstrate that electron beam irradiation of the bulk Zircaloy-4 surface resulted in a striking radiation effect that nanoscale precipitates within the surface layer gradually emerged and became clearly visible with increasing the irradiation time. Our transmission electron microscope (TEM) observations further reveal that electron beam irradiation of the thin-film Zircaly-4 surface caused the sputtering of surface α-Zr atoms, the nanoscale atomic restructuring in the α-Zr matrix, and the amorphization of precipitates. These results are the first direct evidences suggesting that displacement of metal atoms can be induced by a low incident electron energy below threshold. The presented way to irradiate may be extended to other materials aiming at producing appealing properties for applications in fields of nanotechnology, surface technology, and others.

Kinetic Energy Distribution of H(2p) Atoms from Dissociative Excitation of H2

NASA Technical Reports Server (NTRS)

Ajello, Joseph M.; Ahmed, Syed M.; Kanik, Isik; Multari, Rosalie

1995-01-01

The kinetic energy distribution of H(2p) atoms resulting from electron impact dissociation of H2 has been measured for the first time with uv spectroscopy. A high resolution uv spectrometer was used for the measurement of the H Lyman-alpha emission line profiles at 20 and 100 eV electron impact energies. Analysis of the deconvolved 100 eV line profile reveals the existence of a narrow line peak and a broad pedestal base. Slow H(2p) atoms with peak energy near 80 meV produce the peak profile, which is nearly independent of impact energy. The wings of H Lyman-alpha arise from dissociative excitation of a series of doubly excited Q(sub 1) and Q(sub 2) states, which define the core orbitals. The fast atom energy distribution peaks at 4 eV.

Energy of atomic shakeoff electrons from positron decay of 37K

NASA Astrophysics Data System (ADS)

Behr, John; Fenker, Benjamin; Gorelov, Alexandre; Anholm, Melissa; Behling, Spencer; Mehlman, Michael; Melconian, Dan; Ashery, Danny; Gwinner, Gerald

2015-10-01

We have measured the low-energy atomic shakeoff electron spectrum from the β+ decay of 37K. We collect atomic electrons emitted from laser-cooled 37K using a nearly uniform electric field at low magnetic field into a position-sensitive microchannel plate. A coincidence with energetic β+s removes background. The differential position information translates to a differential electron energy spectrum. The energy spectrum from 1-100 eV is reproduced well by an analytic calculation for hydrogenic wavefunctions [Levinger PR 90 11 (1953)] using potassium quantum defects. Less than one percent of the electrons have energies higher than the 25 eV threshold for double DNA strand breaks, so relative biological effectiveness would not be altered by including these electrons. The average energy carried off by these electrons (a few eV) is smaller than expected from simple Thomas-Fermi estimates (65eV). Supported by NSERC, NRC through TRIUMF, U.S. D.O.E., State of Texas, Israel Science Foundation

Implications for the UK of solar-power satellites /s.p.s/ as an energy source

NASA Technical Reports Server (NTRS)

Shelton, R. M.

1980-01-01

The solar power satellite concept which would make the sun's radiation available on earth as a source of energy, is discussed. Attention is given to the concept currently under evaluation in the USA, and also in Europe, though to a lesser extent. The advantages and problems associated with its adoption by the UK as a major source of electrical energy are discussed. The discussion covers topics such as sizing, reference system, and construction, costs, and problem areas.

Z-dependence of mean excitation energies for second and third row atoms and their ions

NASA Astrophysics Data System (ADS)

Sauer, Stephan P. A.; Sabin, John R.; Oddershede, Jens

2018-05-01

All mean excitation energies for second and third row atoms and their ions are calculated in the random-phase approximation using large basis sets. To a very good approximation, it turns out that mean excitation energies within an isoelectronic series are a quadratic function of the nuclear charge. It is demonstrated that this behavior is linked to the fact that the contributions from continuum electronic states give the dominate contributions to the mean excitation energies and that these contributions for atomic ions appear hydrogen-like. We argue that this finding may present a method to get a first estimate of mean excitation energies also for other non-relativistic atomic ions.

12 CFR 403.3 - Classification principles and authority.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 12 Banks and Banking 4 2010-01-01 2010-01-01 false Classification principles and authority. 403.3..., AND SAFEGUARDING OF NATIONAL SECURITY INFORMATION § 403.3 Classification principles and authority. (a) Classification Principles. (1) Except as provided in the Atomic Energy Act of 1954, as amended, the Order...

The U.S. Department of Energy - Office of Environmental Management Cooperation Program with the Russian Federal Atomic Energy Agency (ROSATOM)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gerdes, K.D.; Holtzscheiter, E.W.

2006-07-01

The U.S. Department of Energy's (DOE) Office of Environmental Management (EM) has collaborated with the Russian Federal Atomic Energy Agency - Rosatom (formerly Minatom) for 14 years on waste management challenges of mutual concern. Currently, EM is cooperating with Rosatom to explore issues related to high-level waste and investigate Russian experience and technologies that could support EM site cleanup needs. EM and Rosatom are currently implementing six collaborative projects on high-level waste issues: 1) Advanced Melter Technology Application to the U.S. DOE Defense Waste Processing Facility (DWPF) - Cold Crucible Induction Heated Melter (CCIM); 2) - Design Improvements to themore » Cold Crucible Induction Heated Melter; 3) Long-term Performance of Hanford Low-Activity Glasses in Burial Environments; 4) Low-Activity-Waste (LAW) Glass Sulfur Tolerance; 5) Improved Retention of Key Contaminants of Concern in Low Temperature Immobilized Waste Forms; and, 6) Documentation of Mixing and Retrieval Experience at Zheleznogorsk. Preliminary results and the path forward for these projects will be discussed. An overview of two new projects 7) Entombment technology performance and methodology for the Future 8) Radiation Migration Studies at Key Russian Nuclear Disposal Sites is also provided. The purpose of this paper is to provide an overview of EM's objectives for participating in cooperative activities with the Russian Federal Atomic Energy Agency, present programmatic and technical information on these activities, and outline specific technical collaborations currently underway and planned to support DOE's cleanup and closure mission. (authors)« less

Developing a sustainable energy strategy for a water utility. Part I: A review of the UK legislative framework.

PubMed

Zakkour, P D; Gaterell, M R; Griffin, P; Gochin, R J; Lester, J N

2002-10-01

Increasing political effort to improve water quality across the UK and Europe has led to water and sewerage companies investing heavily in high-tech wastewater treatment plants capable of producing high quality effluents. Consequently, amounts of bought-in electricity used for wastewater treatment has and will continue to increase significantly over coming years, while greater provision of enhanced sewage treatment also produces greater volumes of sewage sludge requiring treatment and disposal. Over the same period, tougher controls on the quality of biosolids applied to agricultural land have also been introduced, while there has been an international attempt to reduce the use of fossil-fuel derived power sources because of concerns over global warming. The latter has brought about the introduction of financial instruments, such as the Climate Change Levy, to curb energy use, promote energy efficiency and encourage the development of renewable energy technologies. These factors are set to drive-up the costs of providing adequate sewage treatment services, while at the same time, a tough regulatory line taken to control profits on regional monopolies held by the UK water companies will significantly reduce their revenues over the period 2000-05. The result is that, financially, UK water and sewerage companies face their most challenging period since privatisation in 1989. This paper briefly outlines the current regulations relating to water quality and energy use that will affect water company operations over coming years.

The Geomatics.org.UK Project

ERIC Educational Resources Information Center

Bramald, Tom; Powell, Jonathan

2006-01-01

In this article, the authors describe how pupils can benefit from some unusual and exciting free resources of geomatics.org.uk. Geomatics.org.uk is a project that provides free resources to support teaching and learning in a variety of subjects including maths and geography, often in a cross-curricular way. Via the project website, it is possible,…

Researcher Supported by Atomic Energy Commission and U.S. Department of

Science.gov Websites

Energy is Co-Winner Of 2008 Nobel Prize in Physics October 7, 2008 Researcher Supported by Atomic Energy Commission and U.S. Department of Energy is Co-Winner Of 2008 Nobel Prize in Physics -winning the 2008 Nobel Prize in Physics for their theoretical insights that provide a deeper understanding

Energy-resolved coherent diffraction from laser-driven electronic motion in atoms

NASA Astrophysics Data System (ADS)

Shao, Hua-Chieh; Starace, Anthony F.

2017-10-01

We investigate theoretically the use of energy-resolved ultrafast electron diffraction to image laser-driven electronic motion in atoms. A chirped laser pulse is used to transfer the valence electron of the lithium atom from the ground state to the first excited state. During this process, the electronic motion is imaged by 100-fs and 1-fs electron pulses in energy-resolved diffraction measurements. Simulations show that the angle-resolved spectra reveal the time evolution of the energy content and symmetry of the electronic state. The time-dependent diffraction patterns are further interpreted in terms of the momentum transfer. For the case of incident 1-fs electron pulses, the rapid 2 s -2 p quantum beat motion of the target electron is imaged as a time-dependent asymmetric oscillation of the diffraction pattern.

Computational model for noncontact atomic force microscopy: energy dissipation of cantilever.

PubMed

Senda, Yasuhiro; Blomqvist, Janne; Nieminen, Risto M

2016-09-21

We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model.

Reframing nuclear power in the UK energy debate: nuclear power, climate change mitigation and radioactive waste.

PubMed

Bickerstaff, K; Lorenzoni, I; Pidgeon, N F; Poortinga, W; Simmons, P

2008-04-01

In the past decade, human influence on the climate through increased use of fossil fuels has become widely acknowledged as one of the most pressing issues for the global community. For the United Kingdom, we suggest that these concerns have increasingly become manifest in a new strand of political debate around energy policy, which reframes nuclear power as part of the solution to the need for low-carbon energy options. A mixed-methods analysis of citizen views of climate change and radioactive waste is presented, integrating focus group data and a nationally representative survey. The data allow us to explore how UK citizens might now and in the future interpret and make sense of this new framing of nuclear power--which ultimately centers on a risk-risk trade-off scenario. We use the term "reluctant acceptance" to describe how, in complex ways, many focus group participants discursively re-negotiated their position on nuclear energy when it was positioned alongside climate change. In the concluding section of the paper, we reflect on the societal implications of the emerging discourse of new nuclear build as a means of delivering climate change mitigation and set an agenda for future research regarding the (re)framing of the nuclear energy debate in the UK and beyond.

Developing the World's Digital Collection on Peaceful Uses of Atomic Energy.

ERIC Educational Resources Information Center

Levine, Emil

1997-01-01

Discusses the developers/development, maintainers, and users of the digital collection on peaceful uses of nuclear energy, produced by the International Nuclear Information System (INIS) of the International Atomic Energy Agency (IAEA). Sensitive to users in both developing and highly developed countries, this system provides closer linkage…

Neutral-atom electron binding energies from relaxed-orbital relativistic Hartree-Fock-Slater calculations for Z between 2 and 106

NASA Technical Reports Server (NTRS)

Huang, K.-N.; Aoyagi, M.; Mark, H.; Chen, M. H.; Crasemann, B.

1976-01-01

Electron binding energies in neutral atoms have been calculated relativistically, with the requirement of complete relaxation. 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 elements with atomic numbers ranging from 2 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. Binding energies including relaxation are listed for all electrons in all atoms over the indicated range of atomic numbers. A self-energy correction is included for the 1s, 2s, and 2p(1/2) levels. Results for selected atoms are compared with energies calculated by other methods and with experimental values.

ELENA MCP detector: absolute detection efficiency for low-energy neutral atoms

NASA Astrophysics Data System (ADS)

Rispoli, R.; De Angelis, E.; Colasanti, L.; Vertolli, N.; Orsini, S.; Scheer, J. A.; Mura, A.; Milillo, A.; Wurz, P.; Selci, S.; Di Lellis, A. M.; Leoni, R.; D'Alessandro, M.; Mattioli, F.; Cibella, S.

2012-09-01

Microchannel Plates (MCP) detectors are frequently used in space instrumentation for detecting a wide range of radiation and particles. In particular, the capability to detect non-thermal low energy neutral species is crucial for the sensor ELENA (Emitted Low-Energy Neutral Atoms), part of the package SERENA (Search for Exospheric Refilling and Emitted Natural Abundances) on board the BepiColombo mission of ESA to Mercury to be launched in 2015. ELENA is a Time of Flight (TOF) sensor, based on a novel concept using an ultra-sonic oscillating shutter (Start section), which is operated at frequencies up to 50 kHz; a MCP detector is used as a Stop detector. The scientific objective of ELENA is to detect energetic neutral atoms in the range 10 eV - 5 keV, within 76° FOV, perpendicular to the S/C orbital plane. ELENA will monitor the emission of neutral atoms from the whole surface of Mercury thanks to the spacecraft motion. The major scientific objectives are the interaction between the plasma environment and the planet’s surface, the global particle loss-rate and the remote sensing of the surface properties. In particular, surface release processes are investigated by identifying particles released from the surface, via solar wind-induced ion sputtering (< 1eV - < 100 eV) as well as Hydrogen back-scattered at hundreds eV. MCP absolute detection efficiency for very low energy neutral atoms (E < 30 eV) is a crucial point for this investigation. At the MEFISTO facility of the Physical Institute of the University of Bern (CH), measurements on three different types of MCP (with and without coating) have been performed providing the detection efficiencies in the energy range 10eV - 1keV. Outcomes from such measurements are discussed here.

Hartree-Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms.

PubMed

King, Andrew W; Baskerville, Adam L; Cox, Hazel

2018-03-13

An implementation of the Hartree-Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter A is included in the wave function and is shown to rapidly increase the convergence of the energy. The one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals. This methodology is used to produce accurate wave functions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron detachment. Additionally, the critical nuclear charge for binding two electrons within the HF approach is calculated and determined to be Z HF C =1.031 177 528.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

Element composition and mineralogical characterisation of air pollution control residue from UK energy-from-waste facilities.

PubMed

Bogush, Anna; Stegemann, Julia A; Wood, Ian; Roy, Amitava

2015-02-01

Air pollution control (APC) residues from energy-from-waste (EfW) are alkaline (corrosive) and contain high concentrations of metals, such as zinc and lead, and soluble salts, such as chlorides and sulphates. The EPA 3050B-extractable concentrations of 66 elements, including critical elements of strategic importance for advanced electronics and energy technologies, were determined in eight APC residues from six UK EfW facilities. The concentrations of Ag (6-15 mg/kg) and In (1-13 mg/kg), as well as potential pollutants, especially Zn (0.26-0.73 wt.%), Pb (0.05-0.2 wt.%), As, Cd, Cu, Mo, Sb, Sn and Se were found to be enriched in all APC residues compared to average crustal abundances. Results from a combination of scanning electron microscopy with energy dispersive X-ray spectroscopy and also powder X-ray diffraction, thermal analysis and Fourier transform infrared spectroscopy give an exceptionally full understanding of the mineralogy of these residues, which is discussed in the context of other results in the literature. The present work has shown that the bulk of the crystalline phases present in the investigated APC residues include Ca-based phases, such as CaCl(x)OH(2-x), CaCO3, Ca(OH)2, CaSO4, and CaO, as well as soluble salts, such as NaCl and KCl. Poorly-crystalline aragonite was identified by FTIR. Sulphur appears to have complex redox speciation, presenting as both anhydrite and hannebachite in some UK EfW APC residues. Hazardous elements (Zn and Pb) were widely associated with soluble Ca- and Cl-bearing phases (e.g. CaCl(x)OH(2-x) and sylvite), as well as unburnt organic matter and aluminosilicates. Specific metal-bearing minerals were also detected in some samples: e.g., Pb present as cerussite; Zn in gahnite, zincowoodwardite and copper nickel zinc oxide; Cu in tenorite, copper nickel zinc oxide and fedotovite. Aluminium foil pieces were present and abundantly covered by fine phases, particularly in any cracks, probably in the form of Friedel's salt

Influence of average ion energy and atomic oxygen flux per Si atom on the formation of silicon oxide permeation barrier coatings on PET

NASA Astrophysics Data System (ADS)

Mitschker, F.; Wißing, J.; Hoppe, Ch; de los Arcos, T.; Grundmeier, G.; Awakowicz, P.

2018-04-01

The respective effect of average incorporated ion energy and impinging atomic oxygen flux on the deposition of silicon oxide (SiO x ) barrier coatings for polymers is studied in a microwave driven low pressure discharge with additional variable RF bias. Under consideration of plasma parameters, bias voltage, film density, chemical composition and particle fluxes, both are determined relative to the effective flux of Si atoms contributing to film growth. Subsequently, a correlation with barrier performance and chemical structure is achieved by measuring the oxygen transmission rate (OTR) and by performing x-ray photoelectron spectroscopy. It is observed that an increase in incorporated energy to 160 eV per deposited Si atom result in an enhanced cross-linking of the SiO x network and, therefore, an improved barrier performance by almost two orders of magnitude. Furthermore, independently increasing the number of oxygen atoms to 10 500 per deposited Si atom also lead to a comparable barrier improvement by an enhanced cross-linking.

The UK-DALE dataset, domestic appliance-level electricity demand and whole-house demand from five UK homes.

PubMed

Kelly, Jack; Knottenbelt, William

2015-01-01

Many countries are rolling out smart electricity meters. These measure a home's total power demand. However, research into consumer behaviour suggests that consumers are best able to improve their energy efficiency when provided with itemised, appliance-by-appliance consumption information. Energy disaggregation is a computational technique for estimating appliance-by-appliance energy consumption from a whole-house meter signal. To conduct research on disaggregation algorithms, researchers require data describing not just the aggregate demand per building but also the 'ground truth' demand of individual appliances. In this context, we present UK-DALE: an open-access dataset from the UK recording Domestic Appliance-Level Electricity at a sample rate of 16 kHz for the whole-house and at 1/6 Hz for individual appliances. This is the first open access UK dataset at this temporal resolution. We recorded from five houses, one of which was recorded for 655 days, the longest duration we are aware of for any energy dataset at this sample rate. We also describe the low-cost, open-source, wireless system we built for collecting our dataset.

75 FR 6070 - Notice of Public Meeting on the International Atomic Energy Agency Basic Safety Standards Version...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-02-05

... Energy Agency Basic Safety Standards Version 3.0, Draft Safety Requirements DS379 AGENCY: Nuclear Regulatory Commission. ACTION: Notice of Public Meeting on the International Atomic Energy Agency Basic... development of U.S. Government comments on this International Atomic Energy Agency (IAEA) draft General Safety...

Combined Film Catalog, 1972, United States Atomic Energy Commission.

ERIC Educational Resources Information Center

Atomic Energy Commission, Washington, DC.

A comprehensive listing of all current United States Atomic Energy Commission (USAEC) films, this catalog describes 232 films in two major film collections. Part One: Education-Information contains 17 subject categories and two series and describes 134 films with indicated understanding levels on each film for use by schools. The categories…

77 FR 59395 - Alaska Energy Authority; Errata Notice

Federal Register 2010, 2011, 2012, 2013, 2014

2012-09-27

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Project No. 14241-000] Alaska Energy Authority; Errata Notice A typographical error was made in our September 17, 2012 Notice of ``Extension of Time To File Comments on the Proposed Study Plan and the Revised Study Plan for the Susitna-Watana...

18 CFR 35.29 - Treatment of special assessments levied under the Atomic Energy Act of 1954, as amended by Title...

Code of Federal Regulations, 2011 CFR

2011-04-01

... assessments levied under the Atomic Energy Act of 1954, as amended by Title XI of the Energy Policy Act of... Other Filing Requirements § 35.29 Treatment of special assessments levied under the Atomic Energy Act of... relating to special assessments under the Atomic Energy Act of 1954, as amended by the Energy Policy Act of...

18 CFR 35.29 - Treatment of special assessments levied under the Atomic Energy Act of 1954, as amended by Title...

Code of Federal Regulations, 2012 CFR

2012-04-01

... assessments levied under the Atomic Energy Act of 1954, as amended by Title XI of the Energy Policy Act of... Other Filing Requirements § 35.29 Treatment of special assessments levied under the Atomic Energy Act of... relating to special assessments under the Atomic Energy Act of 1954, as amended by the Energy Policy Act of...

18 CFR 35.29 - Treatment of special assessments levied under the Atomic Energy Act of 1954, as amended by Title...

Code of Federal Regulations, 2010 CFR

2010-04-01

... assessments levied under the Atomic Energy Act of 1954, as amended by Title XI of the Energy Policy Act of... Other Filing Requirements § 35.29 Treatment of special assessments levied under the Atomic Energy Act of... relating to special assessments under the Atomic Energy Act of 1954, as amended by the Energy Policy Act of...

18 CFR 35.29 - Treatment of special assessments levied under the Atomic Energy Act of 1954, as amended by Title...

Code of Federal Regulations, 2013 CFR

2013-04-01

... assessments levied under the Atomic Energy Act of 1954, as amended by Title XI of the Energy Policy Act of... Other Filing Requirements § 35.29 Treatment of special assessments levied under the Atomic Energy Act of... relating to special assessments under the Atomic Energy Act of 1954, as amended by the Energy Policy Act of...

18 CFR 35.29 - Treatment of special assessments levied under the Atomic Energy Act of 1954, as amended by Title...

Code of Federal Regulations, 2014 CFR

2014-04-01

... assessments levied under the Atomic Energy Act of 1954, as amended by Title XI of the Energy Policy Act of... Other Filing Requirements § 35.29 Treatment of special assessments levied under the Atomic Energy Act of... relating to special assessments under the Atomic Energy Act of 1954, as amended by the Energy Policy Act of...

Kinetic-Energy Distribution of D(2p) Atoms from Analysis of the D Lyman-Alpha Line Profile

NASA Technical Reports Server (NTRS)

Ciocca, M.; Ajello, Joseph M.; Liu, Xianming; Maki, Justin

1997-01-01

The kinetic-energy distribution of D(2p) atoms resulting from electron-impact dissociation of D2 has been measured. A high-resolution vacuum ultraviolet spectrometer was employed for the first measurement of the D Lyman-alpha (D L(alpha)) emission line profiles at 20- and 100-eV excitation energies. Analysis of the deconvoluted line profile of D L(alpha) at 100 eV reveals the existence of a narrow line central peak of 29+/-2 mA full width at half maximum and a broad pedestal wing structure about 190 mA wide. The wings of the line can be used to determine the fast atom distribution. The wings of D L(alpha) arise from dissociative excitation of a series of doubly excited states that cross the Franck-Condon region between 23 and 40 eV. The fast atom distribution at 100-eV electron impact energy spans the energy range from 1 to 10 eV with a peak value near 6 eV. Slow D(2p) atoms characterized by a distribution function with peak energy near 100 meV produce the central peak profile, which is nearly independent of the impact energy. The deconvoluted line profiles of the central peak at 20 eV for dissociative excitation of D2 and H2 are fitted with an analytical function for use in calibration of space flight instrumentation equipped with a D/H absorption cell. The kinetic-energy and line profile results are compared to similar measurements for H2. The absolute cross sections for the line center (slow atoms) and wings (fast atoms) and total emission line profile were measured from threshold to 400 eV. Analytical model coefficients are given for the energy dependence of the measured slow atom cross section.

Kinetic Energy and Angular Distributions of He and Ar Atoms Evaporating from Liquid Dodecane.

PubMed

Patel, Enamul-Hasan; Williams, Mark A; Koehler, Sven P K

2017-01-12

We report both kinetic energy and angular distributions for He and Ar atoms evaporating from C 12 H 26 . All results were obtained by performing molecular dynamics simulations of liquid C 12 H 26 with around 10-20 noble gas atoms dissolved in the liquid and by subsequently following the trajectories of the noble gas atoms after evaporation from the liquid. Whereas He evaporates with a kinetic energy distribution of (1.05 ± 0.03) × 2RT (corrected for the geometry used in experiments: (1.08 ± 0.03) × 2RT, experimentally obtained value: (1.14 ± 0.01) × 2RT), Ar displays a kinetic energy distribution that better matches a Maxwell-Boltzmann distribution at the temperature of the liquid ((0.99 ± 0.04) × 2RT). This behavior is also reflected in the angular distributions, which are close to a cosine distribution for Ar but slightly narrower, especially for faster atoms, in the case of He. This behavior of He is most likely due to the weak interaction potential between He and the liquid hydrocarbon.

ASTROPHYSICS. Atom-interferometry constraints on dark energy.

PubMed

Hamilton, P; Jaffe, M; Haslinger, P; Simmons, Q; Müller, H; Khoury, J

2015-08-21

If dark energy, which drives the accelerated expansion of the universe, consists of a light scalar field, it might be detectable as a "fifth force" between normal-matter objects, in potential conflict with precision tests of gravity. Chameleon fields and other theories with screening mechanisms, however, can evade these tests by suppressing the forces in regions of high density, such as the laboratory. Using a cesium matter-wave interferometer near a spherical mass in an ultrahigh-vacuum chamber, we reduced the screening mechanism by probing the field with individual atoms rather than with bulk matter. We thereby constrained a wide class of dark energy theories, including a range of chameleon and other theories that reproduce the observed cosmic acceleration. Copyright © 2015, American Association for the Advancement of Science.

The International Atomic Energy Agency

ERIC Educational Resources Information Center

Dufour, Joanne

2004-01-01

The dropping of atomic bombs on Hiroshima and Nagasaki in World War II inaugurated a new era in world history, the atomic age. After the war, the Soviet Union, eager to develop the same military capabilities as those demonstrated by the United States, soon rivaled the U.S. as an atomic and nuclear superpower. Faced by the possibility of…

Cross-sectional surveys of the amount of sugar, energy and caffeine in sugar-sweetened drinks marketed and consumed as energy drinks in the UK between 2015 and 2017: monitoring reformulation progress

PubMed Central

He, Feng J; MacGregor, Graham A

2017-01-01

Objectives To investigate the sugar, energy and caffeine content of sugar-sweetened drinks marketed and consumed as energy drinks available in the UK. Study design We carried out a cross-sectional survey in 2015 and 2017 of energy drinks available in the main UK retailers. Methods The sugar (sugars g/100 mL), energy (kcal/100 mL), caffeine (mg/100 mL) and serving size were collected from product packaging and nutrition information panels of energy drinks available in the nine main UK grocery retailers, three health and beauty retailers and one convenience store. Results The number of formulations (per 100 mL) and number of products (per serving) have fallen (from 75 to 49 and from 90 to 59) between 2015 and 2017, respectively. Energy drinks surveyed showed a 10% reduction in sugar, from 10.6 to 9.5 g/100 mL (P=0.011) and a 6% reduction in energy content (P=0.005) per 100 mL between 2015 and 2017. The average caffeine content of energy drinks, with a warning label, has remained high at 31.5±0.9 in 2015 and 31.3±1.0 mg/100 mL in 2017. Despite there being reductions, sugar, energy and caffeine content remain at concerning levels in 2017. Conclusions To reduce the harmful impact of energy drinks, further reduction in sugar and a reduction in caffeine by reformulation are urgently needed. Other measures such as ban on the sale of energy drinks to children and smaller product sizes should also be explored, while warning labels should be kept. A reduction in sugar, energy and caffeine content and overall energy drinks consumption could be beneficial in reducing sugar, energy and caffeine intake of consumers of energy drinks. PMID:29242395

US-UK Collaboration on Fossil Energy Advanced Materials: Task 1—Steam Oxidation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holcomb, Gordon R.; Tylczak, Joseph; Carney, Casey

This presentation goes over the following from the US-UK collaboration on Fossil Energy Advanced Materials: Task 1, Steam Oxidation: US-led or co-led deliverables, Phase II products (US), 2011-present, Phase III products, Phase III Plan, an explanation of sCO 2 compared with sH 2O, an explanation of Ni-base Alloys, an explanation of 300 Series (18Cr-8Ni)/E-Brite, an explanation of the typical Microchannel HX Fabrication process, and an explanation of diffusion bonded Ni-base superalloys.

Atomically thick bismuth selenide freestanding single layers achieving enhanced thermoelectric energy harvesting.

PubMed

Sun, Yongfu; Cheng, Hao; Gao, Shan; Liu, Qinghua; Sun, Zhihu; Xiao, Chong; Wu, Changzheng; Wei, Shiqiang; Xie, Yi

2012-12-19

Thermoelectric materials can realize significant energy savings by generating electricity from untapped waste heat. However, the coupling of the thermoelectric parameters unfortunately limits their efficiency and practical applications. Here, a single-layer-based (SLB) composite fabricated from atomically thick single layers was proposed to optimize the thermoelectric parameters fully. Freestanding five-atom-thick Bi(2)Se(3) single layers were first synthesized via a scalable interaction/exfoliation strategy. As revealed by X-ray absorption fine structure spectroscopy and first-principles calculations, surface distortion gives them excellent structural stability and a much increased density of states, resulting in a 2-fold higher electrical conductivity relative to the bulk material. Also, the surface disorder and numerous interfaces in the Bi(2)Se(3) SLB composite allow for effective phonon scattering and decreased thermal conductivity, while the 2D electron gas and energy filtering effect increase the Seebeck coefficient, resulting in an 8-fold higher figure of merit (ZT) relative to the bulk material. This work develops a facile strategy for synthesizing atomically thick single layers and demonstrates their superior ability to optimize the thermoelectric energy harvesting.

Predicting synergy in atomic layer etching

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kanarik, Keren J.; Tan, Samantha; Yang, Wenbing

2017-03-27

Atomic layer etching (ALE) is a multistep process used today in manufacturing for removing ultrathin layers of material. In this article, the authors report on ALE of Si, Ge, C, W, GaN, and SiO 2 using a directional (anisotropic) plasma-enhanced approach. The authors analyze these systems by defining an “ALE synergy” parameter which quantifies the degree to which a process approaches the ideal ALE regime. This parameter is inspired by the ion-neutral synergy concept introduced in the 1979 paper by Coburn and Winters. ALE synergy is related to the energetics of underlying surface interactions and is understood in terms ofmore » energy criteria for the energy barriers involved in the reactions. Synergistic behavior is observed for all of the systems studied, with each exhibiting behavior unique to the reactant–material combination. By systematically studying atomic layer etching of a group of materials, the authors show that ALE synergy scales with the surface binding energy of the bulk material. This insight explains why some materials are more or less amenable to the directional ALE approach. Furthermore, they conclude that ALE is both simpler to understand than conventional plasma etch processing and is applicable to metals, semiconductors, and dielectrics.« less

Health, climate change and energy vulnerability: a retrospective assessment of strategic health authority policy and practice in England.

PubMed

Richardson, J; Kagawa, F; Nichols, A

2008-11-17

A number of policy documents suggest that health services should be taking climate change and sustainability seriously and recommendations have been made to mitigate and adapt to the challenges health care providers will face. Actions include, for example, moving towards locally sourced food supplies, reducing waste, energy consumption and travel, and including sustainability in policies and strategies. A Strategic Health Authority (SHA) is part of the National Health Service (NHS) in England. They are responsible for developing strategies for the local health services and ensuring high-quality performance. They manage the NHS locally and are a key link between the U.K. Department of Health and the NHS. They also ensure that national priorities are integrated into local plans. Thus they are in a key position to influence policies and practices to mitigate and adapt to the impact of climate change and promote sustainability. The aim of this study was to review publicly available documents produced by Strategic Health Authorities (SHA) to assess the extent to which current activity and planning locally takes into consideration climate change and energy vulnerability. A retrospective thematic content analysis of publicly available materials was undertaken by two researchers over a six month period in 2008. These materials were obtained from the websites of the 10 SHAs in England. Materials included annual reports, plans, policies and strategy documents. Of the 10 SHAs searched, 4 were found to have an absence of content related to climate change and sustainability. Of the remaining 6 SHAs that did include content related to climate change and energy vulnerability on their websites consistent themes were seen to emerge. These included commitment to a regional sustainability framework in collaboration with other agencies in the pursuit and promotion of sustainable development. Results indicate that many SHAs in England have yet to embrace sustainability, or to integrate

Low-energy electron scattering from atomic hydrogen. II. Elastic and inelastic scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

James, K.E. Jr.; Childers, J.G.; Khakoo, M.A.

2004-02-01

We present measurements of differential cross sections for elastic electron scattering from atomic hydrogen at 20 eV and 40 eV incident electron energies and ratios of differential cross sections for electron-impact excitation of atomic hydrogen to the n=2, 3, and 4 levels at incident electron energies of 14.6 eV, 15.6 eV, 17.6 eV, 20 eV, 25 eV, and 40 eV with scattering angles ranging from 10 deg. to 130 deg. We compare our results to available experimental measurements and recent convergent close-coupling calculations. Our results resolve significant discrepancies that existed between theory and past experiments.

Nuclear energy in the service of biomedicine: the U.S. Atomic Energy Commission's radioisotope program, 1946-1950.

PubMed

Creager, Angela N H

2006-01-01

The widespread adoption of radioisotopes as tools in biomedical research and therapy became one of the major consequences of the "physicists' war" for postwar life science. Scientists in the Manhattan Project, as part of their efforts to advocate for civilian uses of atomic energy after the war, proposed using infrastructure from the wartime bomb project to develop a government-run radioisotope distribution program. After the Atomic Energy Bill was passed and before the Atomic Energy Commission (AEC) was formally established, the Manhattan Project began shipping isotopes from Oak Ridge. Scientists and physicians put these reactor-produced isotopes to many of the same uses that had been pioneered with cyclotron-generated radioisotopes in the 1930s and early 1940s. The majority of early AEC shipments were radioiodine and radiophosphorus, employed to evaluate thyroid function, diagnose medical disorders, and irradiate tumors. Both researchers and politicians lauded radioisotopes publicly for their potential in curing diseases, particularly cancer. However, isotopes proved less successful than anticipated in treating cancer and more successful in medical diagnostics. On the research side, reactor-generated radioisotopes equipped biologists with new tools to trace molecular transformations from metabolic pathways to ecosystems. The U.S. government's production and promotion of isotopes stimulated their consumption by scientists and physicians (both domestic and abroad), such that in the postwar period isotopes became routine elements of laboratory and clinical use. In the early postwar years, radioisotopes signified the government's commitment to harness the atom for peace, particularly through contributions to biology, medicine, and agriculture.

A multi-criteria analysis of options for energy recovery from municipal solid waste in India and the UK.

PubMed

Yap, H Y; Nixon, J D

2015-12-01

Energy recovery from municipal solid waste plays a key role in sustainable waste management and energy security. However, there are numerous technologies that vary in suitability for different economic and social climates. This study sets out to develop and apply a multi-criteria decision making methodology that can be used to evaluate the trade-offs between the benefits, opportunities, costs and risks of alternative energy from waste technologies in both developed and developing countries. The technologies considered are mass burn incineration, refuse derived fuel incineration, gasification, anaerobic digestion and landfill gas recovery. By incorporating qualitative and quantitative assessments, a preference ranking of the alternative technologies is produced. The effect of variations in decision criteria weightings are analysed in a sensitivity analysis. The methodology is applied principally to compare and assess energy recovery from waste options in the UK and India. These two countries have been selected as they could both benefit from further development of their waste-to-energy strategies, but have different technical and socio-economic challenges to consider. It is concluded that gasification is the preferred technology for the UK, whereas anaerobic digestion is the preferred technology for India. We believe that the presented methodology will be of particular value for waste-to-energy decision-makers in both developed and developing countries. Copyright © 2015 Elsevier Ltd. All rights reserved.

Leadership Practices in German and UK Organisations

ERIC Educational Resources Information Center

McCarthy, Grace

2005-01-01

Purpose: The aim of this research was to determine whether leadership practices vary between German and UK organisations. Design/methodology/approach: The author used self-assessment documents submitted by German and UK organisations to the European Foundation for Quality Management (EFQM), to identify leadership practices in both countries. A…

Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry; Stallcop, James R.; Levin, Eugene; Arnold, Jim (Technical Monitor)

2001-01-01

The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.

The UK-DALE dataset, domestic appliance-level electricity demand and whole-house demand from five UK homes

PubMed Central

Kelly, Jack; Knottenbelt, William

2015-01-01

Many countries are rolling out smart electricity meters. These measure a home’s total power demand. However, research into consumer behaviour suggests that consumers are best able to improve their energy efficiency when provided with itemised, appliance-by-appliance consumption information. Energy disaggregation is a computational technique for estimating appliance-by-appliance energy consumption from a whole-house meter signal. To conduct research on disaggregation algorithms, researchers require data describing not just the aggregate demand per building but also the ‘ground truth’ demand of individual appliances. In this context, we present UK-DALE: an open-access dataset from the UK recording Domestic Appliance-Level Electricity at a sample rate of 16 kHz for the whole-house and at 1/6 Hz for individual appliances. This is the first open access UK dataset at this temporal resolution. We recorded from five houses, one of which was recorded for 655 days, the longest duration we are aware of for any energy dataset at this sample rate. We also describe the low-cost, open-source, wireless system we built for collecting our dataset. PMID:25984347

The UK-DALE dataset, domestic appliance-level electricity demand and whole-house demand from five UK homes

NASA Astrophysics Data System (ADS)

Kelly, Jack; Knottenbelt, William

2015-03-01

Many countries are rolling out smart electricity meters. These measure a home’s total power demand. However, research into consumer behaviour suggests that consumers are best able to improve their energy efficiency when provided with itemised, appliance-by-appliance consumption information. Energy disaggregation is a computational technique for estimating appliance-by-appliance energy consumption from a whole-house meter signal. To conduct research on disaggregation algorithms, researchers require data describing not just the aggregate demand per building but also the ‘ground truth’ demand of individual appliances. In this context, we present UK-DALE: an open-access dataset from the UK recording Domestic Appliance-Level Electricity at a sample rate of 16 kHz for the whole-house and at 1/6 Hz for individual appliances. This is the first open access UK dataset at this temporal resolution. We recorded from five houses, one of which was recorded for 655 days, the longest duration we are aware of for any energy dataset at this sample rate. We also describe the low-cost, open-source, wireless system we built for collecting our dataset.

75 FR 24755 - DTE ENERGY; Enrico Fermi Atomic Power Plant Unit 1; Exemption From Certain Low-Level Waste...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-05-05

... NUCLEAR REGULATORY COMMISSION [Docket No. 50-16; NRC-2009-0073] DTE ENERGY; Enrico Fermi Atomic... License No. DPR-9 issued for Enrico Fermi Atomic Power Plant, Unit 1 (Fermi-1), located in Monroe County... undue hazard to life or property. There are no provisions in the Atomic Energy Act (or in any other...

Atomic Oxygen Energy in Low Frequency Hyperthermal Plasma Ashers

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Miller, Sharon K R.; Kneubel, Christian A.

2014-01-01

Experimental and analytical analysis of the atomic oxygen erosion of pyrolytic graphite as well as Monte Carlo computational modeling of the erosion of Kapton H (DuPont, Wilmington, DE) polyimide was performed to determine the hyperthermal energy of low frequency (30 to 35 kHz) plasma ashers operating on air. It was concluded that hyperthermal energies in the range of 0.3 to 0.9 eV are produced in the low frequency air plasmas which results in texturing similar to that in low Earth orbit (LEO). Monte Carlo computational modeling also indicated that such low energy directed ions are fully capable of producing the experimentally observed textured surfaces in low frequency plasmas.

11. Building Layout, 185189 D, U.S. Atomic Energy Commission, Richland ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

11. Building Layout, 185-189 D, U.S. Atomic Energy Commission, Richland Operations Office, Dwg. No. H-1-14844, 1957. - D-Reactor Complex, Deaeration Plant-Refrigeration Buildings, Area 100-D, Richland, Benton County, WA

Atomic-Resolution X-ray Energy-Dispersive Spectroscopy Chemical Mapping of Substitutional Dy Atoms in a High-Coercivity Neodymium Magnet

NASA Astrophysics Data System (ADS)

Itakura, Masaru; Watanabe, Natsuki; Nishida, Minoru; Daio, Takeshi; Matsumura, Syo

2013-05-01

We have investigated local element distributions in a Dy-doped Nd2Fe14B hot-deformed magnet by atomic-column resolution chemical mapping using an X-ray energy-dispersive spectrometer (XEDS) attached to an aberration-corrected scanning transmission electron microscope (Cs-corrected STEM). The positions of the Nd and Dy atomic columns were visualized in the XEDS maps. The substitution of Dy was limited to a surface layer 2-3 unit cells thick in the Nd2Fe14B grains, and the Dy atoms preferentially occupied the 4f-Nd sites of Nd2Fe14B. These results provide further insights into the principal mechanism governing the coercivity enhancement due to Dy doping.

Effective Atomic Number, Mass Attenuation Coefficient Parameterization, and Implications for High-Energy X-Ray Cargo Inspection Systems

NASA Astrophysics Data System (ADS)

Langeveld, Willem G. J.

The most widely used technology for the non-intrusive active inspection of cargo containers and trucks is x-ray radiography at high energies (4-9 MeV). Technologies such as dual-energy imaging, spectroscopy, and statistical waveform analysis can be used to estimate the effective atomic number (Zeff) of the cargo from the x-ray transmission data, because the mass attenuation coefficient depends on energy as well as atomic number Z. The estimated effective atomic number, Zeff, of the cargo then leads to improved detection capability of contraband and threats, including special nuclear materials (SNM) and shielding. In this context, the exact meaning of effective atomic number (for mixtures and compounds) is generally not well-defined. Physics-based parameterizations of the mass attenuation coefficient have been given in the past, but usually for a limited low-energy range. Definitions of Zeff have been based, in part, on such parameterizations. Here, we give an improved parameterization at low energies (20-1000 keV) which leads to a well-defined Zeff. We then extend this parameterization up to energies relevant for cargo inspection (10 MeV), and examine what happens to the Zeff definition at these higher energies.

Free-energy landscape of the villin headpiece in an all-atom force field.

PubMed

Herges, Thomas; Wenzel, Wolfgang

2005-04-01

We investigate the landscape of the internal free-energy of the 36 amino acid villin headpiece with a modified basin hopping method in the all-atom force field PFF01, which was previously used to predictively fold several helical proteins with atomic resolution. We identify near native conformations of the protein as the global optimum of the force field. More than half of the twenty best simulations started from random initial conditions converge to the folding funnel of the native conformation, but several competing low-energy metastable conformations were observed. From 76,000 independently generated conformations we derived a decoy tree which illustrates the topological structure of the entire low-energy part of the free-energy landscape and characterizes the ensemble of metastable conformations. These emerge as similar in secondary content, but differ in tertiary arrangement.

Determining Nuclear Fingerprints: Glove Boxes, Radiation Protection, and the International Atomic Energy Agency.

PubMed

Rentetzi, Maria

2017-06-01

In a nuclear laboratory, a glove box is a windowed, sealed container equipped with two flexible gloves that allow the user to manipulate nuclear materials from the outside in an ostensibly safe environment. As a routine laboratory device, it invites neglect from historians and storytellers of science. Yet, since especially the Gulf War, glove boxes have put the interdependence of science, diplomacy, and politics into clear relief. Standing at the intersection of history of science and international history, technological materials and devices such as the glove box can provide penetrating insight into the role of international diplomatic organizations to the global circulation and control of scientific knowledge. The focus here is on the International Atomic Energy Agency. Copyright © 2017 The Author. Published by Elsevier Ltd.. All rights reserved.

ELENA MCP detector: absolute efficiency measurement for low energy neutral atoms

NASA Astrophysics Data System (ADS)

Rispoli, R.; De Angelis, E.; Colasanti, L.; Vertolli, N.; Orsini, S.; Scheer, J.; Mura, A.; Milillo, A.; Wurz, P.; Selci, S.; Di Lellis, A. M.; Leoni, R.; D'Alessandro, M.; Mattioli, F.; Cibella, S.

2012-04-01

MicroChannel plates (MCP) detectors are frequently used in space instrumentation for detecting a wide range of radiation and particles. In particular, the capability to detect non-thermal low energy neutral species is crucial for the sensor ELENA (Emitted Low-Energy Neutral Atoms), part of the package SERENA (Search for Exospheric Refilling and Emitted Natural Abundances) on board the BepiColombo mission to Mercury to be launched in 2014. ELENA is a TOF sensor, based on a novel concept ultra-sonic oscillating shutter (Start section)which is operated at frequencies up to 50 kHz; a MCP detector is used as a Stop section. It is aimed to detect neutral atoms in the range 10 eV - 5 keV, within 70° FOV, perpendicular to the S/C orbital plane. ELENA will monitor the emission of neutral atoms from the whole surface of Mercury thanks to the spacecraft motion. The major scientific objectives are the interaction between the environment and the planet, the global particle loss-rate and the remote sensing of the surface properties. In particular, surface release processes are investigated by identifying particles release from the surface, via solar wind-induced ion sputtering (<1eV and >100 eV) as well as Hydrogen back-scattered at hundreds eV. MCP absolute detection efficiency for very low energy neutral atoms (E< 30eV) is a crucial point not yet investigated. At the MEFISTO facility of the Physical Institute of University of Bern (CH), measurements on three different type of MCPs coating have been performed providing the behaviors of MCP detection efficiency in the range 10eV-1keV. Outcomes from such measurements are here discussed.

Simple method for determining binding energies of fullerene and complex atomic negative ions

NASA Astrophysics Data System (ADS)

Felfli, Zineb; Msezane, Alfred

2017-04-01

A robust potential which embeds fully the vital core polarization interaction has been used in the Regge pole method to explore low-energy electron scattering from C60, Eu and Nb through the total cross sections (TCSs) calculations. From the characteristic dramatically sharp resonances in the TCSs manifesting negative ion formation in these systems, we extracted the binding energies for the C60, Euand Nbanions they are found to be in outstanding agreement with the measured electron affinities of C60, Eu and Nb. Common among these considered systems, including the standard atomic Au is the formation of their ground state negative ions at the second Ramsauer-Townsend (R-T) minima of their TCSs. Indeed, this is a signature of all the fullerenes and complex atoms considered thus far. Shape resonances, R-T minima and binding energies of the resultant anions are presented. This work was supported by U.S. DOE, Basic Energy Sciences, Office of Energy Research.

Annual Report to Congress of the Atomic Energy Commission for 1965

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seaborg, Glenn T.

1966-01-31

The document represents the 1965 Annual Report of the Atomic Energy Commission (AEC) to Congress. The report opens with a Foreword - a letter from President Lyndon B. Johnson. The main portion is divided into 3 major sections for 1965, plus 10 appendices and the index. Section names and chapters are as follows. Part One reports on Developmental and Promotional Activities with the following chapters: (1) The Atomic Energy Program - 1965; (2) The Industrial Base ; (3) Industrial Relations; (4) Operational Safety; (5) Source and Special Nuclear Materials Production; (6) The Nuclear Defense Effort; (7) Civilian Nuclear Power; (8)more » Nuclear Space Applications; (9) Auxiliary Electrical Power for Land and Sea; (10) Military Reactors; (11) Advanced Reactor Technology and Nuclear Safety Research; (12) The Plowshare Program; (13) Isotopes and Radiation Development; (14) Facilities and Projects for Basic Research; (15) International Cooperation; and, (16) Nuclear Education and Information. Part Two reports on Regulatory Activities with the following chapters: (1) Licensing and Regulating the Atom; (2) Reactors and other Nuclear Facilities; and, (3) Control of Radioactive Materials. Part Three reports on Adjudicatory Activities.« less

1984 Bibliography of atomic and molecular processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barnett, C.F.; Gilbody, H.B.; Gregory, D.C.

1985-04-01

This annotated bibliography includes papers on atomic and molecular processes published during 1984. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactants within each subcategory.

1982 bibliography of atomic and molecular processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barnett, C.F.; Crandall, D.H.; Gilbody, H.B.

1984-05-01

This annotated bibliography includes papers on atomic and molecular processes published during 1982. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactants within each subcategory.

Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms.

PubMed

Vyboishchikov, Sergei F

2016-12-05

We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be 2+ , and Ne atoms. The variation of the correlation energy with the confinement radius R c is relatively small for the He, Be 2+ , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small R c . However, in the neutral beryllium atom the CI correlation energy increases markedly with decreasing R c . This effect is less pronounced at the density-functional theory level. The LYP functional performs very well for the unconfined Be atom, but fails badly for small R c . The standard exchange-correlation potentials exhibit significant deviation from the "exact" potential obtained by inversion of Kohn-Sham equation. The LYP correlation potential behaves erratically at strong confinements. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

U.S. Radioecology Research Programs of the Atomic Energy Commission in the 1950s

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reichle, D.E.

2004-01-12

This report contains two companion papers about radiological and environmental research that developed out of efforts of the Atomic Energy Commission in the late 1940s and the 1950s. Both papers were written for the Joint U.S.-Russian International Symposium entitled ''History of Atomic Energy Projects in the 1950s--Sociopolitical, Environmental, and Engineering Lessons Learned,'' which was hosted by the International Institute for Applied Systems Analysis in Laxemberg, Austria, in October 1999. Because the proceedings of this symposium were not published, these valuable historic reviews and their references are being documented as a single ORNL report. The first paper, ''U.S. Radioecology Research Programsmore » Initiated in the 1950s,'' written by David Reichle and Stanley Auerbach, deals with the formation of the early radioecological research programs at the U.S. Atomic Energy Commission's nuclear production facilities at the Clinton Engineering Works in Oak Ridge, Tennessee; at the Hanford Plant in Richland, Washington; and at the Savannah River Plant in Georgia. These early radioecology programs were outgrowths of the environmental monitoring programs at each site and eventually developed into the world renowned National Laboratory environmental program sponsored by the Office of Biological and Environmental Research of the U.S. Department of Energy. The original version of the first paper was presented by David Reichle at the symposium. The second paper, ''U.S. Atomic Energy Commission's Environmental Research Programs Established in the 1950s,'' summarizes all the environmental research programs supported by the U.S. Atomic Energy Commission in the 1950s and discusses their present-day legacies. This paper is a modified, expanded version of a paper that was published in September 1997 in a volume commemorating the 50th anniversary symposium of the U.S. Department of Energy's Office of Biological and Environmental Research (DOE/BER). Contributors to the

Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.

PubMed

Jorgensen, William L; Tirado-Rives, Julian

2005-05-10

An overview is provided on the development and status of potential energy functions that are used in atomic-level statistical mechanics and molecular dynamics simulations of water and of organic and biomolecular systems. Some topics that are considered are the form of force fields, their parameterization and performance, simulations of organic liquids, computation of free energies of hydration, universal extension for organic molecules, and choice of atomic charges. The discussion of water models covers some history, performance issues, and special topics such as nuclear quantum effects.

Measurements of the Activation Energies for Atomic Hydrogen Diffusion on Pure Solid CO

NASA Astrophysics Data System (ADS)

Kimura, Y.; Tsuge, M.; Pirronello, V.; Kouchi, A.; Watanabe, N.

2018-05-01

The diffusion of hydrogen atoms on dust grains is a key process in the formation of interstellar H2 and some hydrogenated molecules such as formaldehyde and methanol. We investigate the adsorption and diffusion of H atoms on pure solid CO as an analog of dust surfaces observed toward some cold interstellar regions. Using a combination of photostimulated desorption and resonance-enhanced multiphoton ionization methods to detect H atoms directly, the relative adsorption probabilities and diffusion coefficients of the H atoms are measured on pure solid CO at 8, 12, and 15 K. There is little difference between the diffusion coefficients of the hydrogen and deuterium atoms, indicating that the diffusion is limited by thermal hopping. The activation energies controlling the H-atom diffusion depend on the surface temperature, and values of 22, 30, and ∼37 meV were obtained for 8, 12, and 15 K, respectively.

Relation between the Z-1 type expansion of the total energy of isoelectronic atoms and the many-electron theory on the electron correlation by Sinanoǧlu

NASA Astrophysics Data System (ADS)

Anno, Tosinobu; Teruya, Hirohide

1987-07-01

By applying the economical formula for the total energies of isoelectronic atoms presented by the present authors [J. Chem. Phys. 84, 6895 (1986)] to both the nonrelativistic exact energy and the Hartree-Fock energy, an expression of the Z-1 expansion type for the correlation energy is obtained for isoelectronic series involving the first-row atoms. Based upon the expression obtained, the following conclusions are derived on the relation between the Z-1 type expansion theory and Sinanoǧlu's many-electron theory (MET): (i) the Z2 term has nothing to do with the electron correlation; (ii) the term proportional to Z represents the internal correlation energy Eint in MET, at least when Z is large in comparison with the number of electrons N; (iii) the constant term in the Z-1 type expansion is the limiting value of the sum of the semi-internal and the all-external correlation energy (EF+Eu) when Z→∞ and its values for the ground-state atoms show a systematic trend when plotted against N; (iv) the sum of the Z-1 and the higher order terms in Z-1 represents the Z dependence of EF+Eu, although its small amount is attributable to a part of Eint when Z-N≲1.

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective.

PubMed

Maxwell, Peter I; Popelier, Paul L A

2017-11-05

Accurate description of the intrinsic preferences of amino acids is important to consider when developing a biomolecular force field. In this study, we use a modern energy partitioning approach called Interacting Quantum Atoms to inspect the cause of the φ and ψ torsional preferences of three dipeptides (Gly, Val, and Ile). Repeating energy trends at each of the molecular, functional group, and atomic levels are observed across both (1) the three amino acids and (2) the φ/ψ scans in Ramachandran plots. At the molecular level, it is surprisingly electrostatic destabilization that causes the high-energy regions in the Ramachandran plot, not molecular steric hindrance (related to the intra-atomic energy). At the functional group and atomic levels, the importance of key peptide atoms (O i -1 , C i , N i , N i +1 ) and some sidechain hydrogen atoms (H γ ) are identified as responsible for the destabilization seen in the energetically disfavored Ramachandran regions. Consistently, the O i -1 atoms are particularly important for the explanation of dipeptide intrinsic behavior, where electrostatic and steric destabilization unusually complement one another. The findings suggest that, at least for these dipeptides, it is the peptide group atoms that dominate the intrinsic behavior, more so than the sidechain atoms. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

A sputtering derived atomic oxygen source for studying fast atom reactions

NASA Technical Reports Server (NTRS)

Ferrieri, Richard A.; Yung, Y. Chu; Wolf, Alfred P.

1987-01-01

A technique for the generation of fast atomic oxygen was developed. These atoms are created by ion beam sputtering from metal oxide surfaces. Mass resolved ion beams at energies up to 60 KeV are produced for this purpose using a 150 cm isotope separator. Studies have shown that particles sputtered with 40 KeV Ar(+) on Ta2O5 were dominantly neutral and exclusively atomic. The atomic oxygen also resided exclusively in its 3P ground state. The translational energy distribution for these atoms peaked at ca 7 eV (the metal-oxygen bond energy). Additional measurements on V2O5 yielded a bimodal distribution with the lower energy peak at ca 5 eV coinciding reasonably well with the metal-oxygen bond energy. The 7 eV source was used to investigate fast oxygen atom reactions with the 2-butene stereoisomers. Relative excitation functions for H-abstraction and pi-bond reaction were measured with trans-2-butene. The abstraction channel, although of minor relative importance at thermal energy, becomes comparable to the addition channel at 0.9 eV and dominates the high-energy regime. Structural effects on the specific channels were also found to be important at high energy.

Variation in beliefs about ‘fracking’ between the UK and US

NASA Astrophysics Data System (ADS)

Evensen, Darrick; Stedman, Richard; O'Hara, Sarah; Humphrey, Mathew; Andersson-Hudson, Jessica

2017-12-01

In decision-making on the politically-contentious issue of unconventional gas development, the UK Government and European Commission are attempting to learn from the US experience. Although economic, environmental, and health impacts and regulatory contexts have been compared cross-nationally, public perceptions and their antecedents have not. We conducted similar online panel surveys of national samples of UK and US residents simultaneously in September 2014 to compare public perceptions and beliefs affecting such perceptions. The US sample was more likely to associate positive impacts with development (i.e. production of clean energy, cheap energy, and advancing national energy security). The UK sample was more likely to associate negative impacts (i.e. water contamination, higher carbon emissions, and earthquakes). Multivariate analyses reveal divergence cross-nationally in the relationship between beliefs about impacts and support/opposition—especially for beliefs about energy security. People who associated shale gas development with increased energy security in the UK were over three times more likely to support development than people in the US with this same belief. We conclude with implications for policy and communication, discussing communication approaches that could be successful cross-nationally and policy foci to which the UK might need to afford more attention in its continually evolving regulatory environment.

Theoretical Study of Energy Levels and Transition Probabilities of Boron Atom

NASA Astrophysics Data System (ADS)

Tian Yi, Zhang; Neng Wu, Zheng

2009-08-01

Full Text PDF Though the electrons configuration for boron atom is simple and boron atom has long been of interest for many researchers, the theoretical studies for properties of BI are not systematic, there are only few results reported on energy levels of high excited states of boron, and transition measurements are generally restricted to transitions involving ground states and low excited states without considering fine structure effects, provided only multiplet results, values for transitions between high excited states are seldom performed. In this article, by using the scheme of the weakest bound electron potential model theory calculations for energy levels of five series are performed and with the same method we give the transition probabilities between excited states with considering fine structure effects. The comprehensive set of calculations attempted in this paper could be of some value to workers in the field because of the lack of published calculations for the BI systems. The perturbations coming from foreign perturbers are taken into account in studying the energy levels. Good agreement between our results and the accepted values taken from NIST has been obtained. We also reported some values of energy levels and transition probabilities not existing on the NIST data bases.

Benchmark quality total atomization energies of small polyatomic molecules

NASA Astrophysics Data System (ADS)

Martin, Jan M. L.; Taylor, Peter R.

1997-05-01

Successive coupled-cluster [CCSD(T)] calculations in basis sets of spdf, spdfg, and spdfgh quality, combined with separate Schwartz-type extrapolations A+B/(l+1/2)α of the self-consistent field (SCF) and correlation energies, permit the calculations of molecular total atomization energies (TAEs) with a mean absolute error of as low as 0.12 kcal/mol. For the largest molecule treated, C2H4, we find ∑D0=532.0 kcal/mol, in perfect agreement with experiment. The aug-cc-pV5Z basis set recovers on average about 99% of the valence correlation contribution to the TAE, and essentially the entire SCF contribution.

10 CFR 810.10 - Grant of specific authorization.

Code of Federal Regulations, 2011 CFR

2011-01-01

... “sensitive nuclear technology” as defined in § 810.3, the requirements of sections 127 and 128 of the Atomic... is required may apply for the authorization to the U.S. Department of Energy, National Nuclear Security Administration, Washington, DC 20585, Attention: Director, Nuclear Transfer and Supplier Policy...

10 CFR 810.10 - Grant of specific authorization.

Code of Federal Regulations, 2010 CFR

2010-01-01

... “sensitive nuclear technology” as defined in § 810.3, the requirements of sections 127 and 128 of the Atomic... is required may apply for the authorization to the U.S. Department of Energy, National Nuclear Security Administration, Washington, DC 20585, Attention: Director, Nuclear Transfer and Supplier Policy...

The Scales of Time, Length, Mass, Energy, and Other Fundamental Physical Quantities in the Atomic World and the Use of Atomic Units in Quantum Mechanical Calculations

ERIC Educational Resources Information Center

Teo, Boon K.; Li, Wai-Kee

2011-01-01

This article is divided into two parts. In the first part, the atomic unit (au) system is introduced and the scales of time, space (length), and speed, as well as those of mass and energy, in the atomic world are discussed. In the second part, the utility of atomic units in quantum mechanical and spectroscopic calculations is illustrated with…

13. Elevations, 233S, U.S. Atomic Energy Commission, Hanford Works, General ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

13. Elevations, 233-S, U.S. Atomic Energy Commission, Hanford Works, General Electric Company, Dwg. No. H-2-7203, 1956. - Reduction-Oxidation Complex, Plutonium Concentration Facility, 200 West Area, Richland, Benton County, WA

Kinetic Energy Distribution of D(2p) Atoms From Analysis of the D Lyman-a Line Profile

NASA Technical Reports Server (NTRS)

Ciocca, Marco; Ajello, Joseph M.; Liu, Xianming; Maki, Justin

1997-01-01

The absolute cross sections of the line center (slow atoms) and wings (fast atoms) and total emission line profile were measured from threshold to 400 eV. Analytical model coeffiecients are given for the energy dependence of the measured slow atom cross section.

Assessment of environmental co-benefits of energy system decarbonisation - the case of UK air quality using Remote Sensing and Model simulations

NASA Astrophysics Data System (ADS)

Sobral Mourao, Z.; Konadu, D. D.; Damoah, R.

2016-12-01

The UK has a binding obligation to reduce GHG emission by 80% (based on 1990 levels) by 2050. Meeting this target requires extensive decarbonisation of the UK energy system. Different pathways that achieve this target at the lowest system costs are being explored at different levels of policy and decisions on future energy infrastructure. Whilst benefits of decarbonisation are mainly focused on the impacts on climate change, there are other potential environmental and health impacts such as air-quality. In particular, a decrease in fossil fuel use by directly substituting current systems with low-carbon technologies could lead to significant reductions in the concentrations of SO2, NOX, CO and other atmospheric pollutants. So far, the proposed decarbonisation pathways tend to target the electricity sector first, followed by a transition in transport and heating technologies and use. However, the spatial dimension of where short term changes in the energy sector occur in relation to high density population areas is not taken into account when defining the energy transition strategies. This may lead to limited short-term improvements in air quality within urban areas, where use of fossil fuels for heating and transport is the main contribution to overall atmospheric pollutant levels. It is therefore imperative to explore decarbonisation strategies that prioritise transition in sectors of the energy system that produce immediate improvements in air quality in key regions of the UK. This study aims to use a combination of Remote Sensing observations and atmospheric chemistry/transport modelling approaches to estimate and map the atmospheric pollutants impact of the traditional approach of decarbonising electricity first compared to a slower transition in the electricity sector, but faster change in end use sectors (heating and transport). This would provide an additional standard to compare future energy system pathways beyond the traditional metrics of cost and GHG

Fourteenth Semiannual Report of the Commission to the Congress. Major Activities in the Atomic Energy Programs, January - June 1953

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dean, Gordon

1953-07-31

The document represents the fourteenth semiannual Atomic Energy Commission (AEC) report to Congress. The report sums up the major activities and developments in the national atomic energy program covering the period January - June 1953.

Low energy electron-impact ionization of hydrogen atom for coplanar equal-energy-sharing kinematics in Debye plasmas

NASA Astrophysics Data System (ADS)

Li, Jun; Zhang, Song Bin; Ye, Bang Jiao; Wang, Jian Guo; Janev, R. K.

2016-12-01

Low energy electron-impact ionization of hydrogen atom in Debye plasmas has been investigated by employing the exterior complex scaling method. The interactions between the charged particles in the plasma have been represented by Debye-Hückel potentials. Triple differential cross sections (TDCS) in the coplanar equal-energy-sharing geometry at an incident energy of 15.6 eV for different screening lengths are reported. As the screening strength increases, TDCS change significantly. The evolutions of dominant typical peak structures of the TDCS are studied in detail for different screening lengths and for different coplanar equal-energy-sharing geometries.

12. General Arrangement Plan, Building 189D, U.S. Atomic Energy Commission, ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

12. General Arrangement Plan, Building 189-D, U.S. Atomic Energy Commission, General Electric Company, Dwg. No. H-1-11068, 1958. - D-Reactor Complex, Deaeration Plant-Refrigeration Buildings, Area 100-D, Richland, Benton County, WA

Atomic Energy Act and Related Legislation. Environmental Guidance Program Reference Book: Revision 6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1992-09-01

This report presents information related to the Atomic Energy Act and related legislation. Sections are presented pertaining to legislative history and statutes, implementing regulations, and updates.

Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice.

PubMed

Bondarenko, Natalya V; Nedolya, Anatoliy V

2017-12-01

The energy of the isolated iron-nickel nanocluster was calculated by molecular mechanics method using Lennard-Jones potential. The cluster included a carbon atom that drifted from an inside octahedral interstice to a tetrahedral interstice in [Formula: see text] direction and after that in <222> direction to the surface. In addition, one of 14 iron atoms was replaced by a nickel atom, the position of which was changing during simulation.The energy of the nanocluster was estimated at the different interatomic distances. As a result of simulation, the optimal interatomic distances of Fe-Ni-C nanocluster was chosen for the simulation, in which height of the potential barrier was maximal and face-centered cubic (FCC) nanocluster was the most stable.It is shown that there were three main positions of a nickel atom that significantly affected nanocluster's energy.The calculation results indicated that position of the carbon atom in the octahedral interstice was more energetically favorable than tetrahedral interstice in the case of FCC nanocluster. On the other side, the potential barrier was smaller in the direction [Formula: see text] than in the direction <022>.This indicates that there are two ways for carbon atom to drift to the surface of the nanocluster.

Low-energy electron scattering from atomic hydrogen. I. Ionization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Childers, J.G.; James, K.E. Jr.; Bray, Igor

2004-02-01

Absolute doubly differential cross sections for the ionization of atomic hydrogen by electron impact have been measured at energies ranging from near threshold to intermediate values. The measurements are normalized to the accurate differential cross section for the electron-impact excitation of the H 1 {sup 2}S{yields}2 {sup 2}S+2 {sup 2}P transition. These measurements were made possible through the use of a moveable target source which enables the collection of hydrogen energy loss spectra free of all backgrounds. The measurements cover the incident electron energy range of 14.6-40 eV and scattering angles from 12 deg. to 127 deg., and are inmore » very good agreement with the results of the latest theoretical models--the convergent close-coupling model and the exterior complex scaling model.« less

Universities UK Submission to the 2010 Spending Review

ERIC Educational Resources Information Center

Universities UK, 2010

2010-01-01

This document represents the submission of Universities UK to the 2010 Spending Review. It sets out why the authors believe universities are critical to the UK's future economic growth, what the impact of cuts to the budget for higher education would be, and the activities which universities are currently pursuing to secure national economic…

Exploring a potential energy surface by machine learning for characterizing atomic transport

NASA Astrophysics Data System (ADS)

Kanamori, Kenta; Toyoura, Kazuaki; Honda, Junya; Hattori, Kazuki; Seko, Atsuto; Karasuyama, Masayuki; Shitara, Kazuki; Shiga, Motoki; Kuwabara, Akihide; Takeuchi, Ichiro

2018-03-01

We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for atomic transport. The proposed method generates numerous random samples of the entire potential energy surface (PES) from a probabilistic Gaussian process model of the PES, which enables defining the likelihood of the dominant points. The robustness and efficiency of the method are demonstrated on a dozen model cases for proton diffusion in oxides, in comparison with a conventional nudge elastic band method.

Calculated gadolinium atomic electron energy levels and Auger electron emission probability as a function of atomic number Z

NASA Astrophysics Data System (ADS)

Miloshevsky, G. V.; Tolkach, V. I.; Shani, Gad; Rozin, Semion

2002-06-01

Auger electron interaction with matter is gaining importance in particular in medical application of radiation. The production probability and energy spectrum is therefore of great importance. A good source of Auger electrons is the 157Gd(n,γ) 158Gd reaction. The present article describes calculations of electron levels in Gd atoms and provides missing data of outer electron energy levels. The energy of these electron levels missing in published tables, was found to be in the 23-24 and 6-7 eV energy ranges respectively. The probability of Auger emission was calculated as an interaction of wave function of the initial and final electron states. The wave functions were calculated using the Hartree-Fock-Slater approximation with relativistic correction. The equations were solved using a spherical symmetry potential. The error for inner shell level is less than 10%, it is increased to the order of 10-15% for the outer shells. The width of the Auger process changes from 0.1 to 1.2 eV for atomic number Z from 5 to 70. The fluorescence yield width changes five orders of magnitude in this range. Auger electron emission width from the K shell changes from 10 -2 to ˜1 eV with Z changing from 10 to 64, depending on the final state. For the L shell it changes from 0 to 0.25 when it Z changes from 20 to 64.

Desperately seeking donors: the 'saviour sibling' decision in Quintavalle v Human Fertilisation and Embryology Authority (UK).

PubMed

Hocking, Barbara Ann; Guy, Scott

2005-08-01

The recent House of Lords decision in Quintavalle v Human Fertilisation and Embryology Authority has raised difficult and complex issues regarding the extent to which embryo selection and reproductive technology can be used as a means of rectifying genetic disorders and treating critically ill children. This comment outlines the facts of Quintavalle and explores how the House of Lords approached the legal, ethical and policy issues that arose out of the Human Fertilisation and Embryology Authority's (UK) decision to allow reproductive and embryo technology to be used to produce a 'saviour sibling' whose tissue could be used to save the life of a critically ill child. Particular attention will be given to the implications of the decision in Quintavalle for Australian family and medical law and policy. As part of this focus, the comment explores the current Australian legislative and policy framework regarding the use of genetic and reproductive technology as a mechanism through which to assist critically ill siblings. It is argued that the present Australian framework would appear to impose significant limits on the medical uses of genetic technology and, in this context, would seem to reflect many of the principles that were articulated by the House of Lords in Quintavalle.

10 CFR 8.1 - Interpretation of section 152 of the Atomic Energy Act of 1954; opinion of the General Counsel.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 1 2012-01-01 2012-01-01 false Interpretation of section 152 of the Atomic Energy Act of 1954; opinion of the General Counsel. 8.1 Section 8.1 Energy NUCLEAR REGULATORY COMMISSION INTERPRETATIONS § 8.1 Interpretation of section 152 of the Atomic Energy Act of 1954; opinion of the General...

10 CFR 8.1 - Interpretation of section 152 of the Atomic Energy Act of 1954; opinion of the General Counsel.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 1 2010-01-01 2010-01-01 false Interpretation of section 152 of the Atomic Energy Act of 1954; opinion of the General Counsel. 8.1 Section 8.1 Energy NUCLEAR REGULATORY COMMISSION INTERPRETATIONS § 8.1 Interpretation of section 152 of the Atomic Energy Act of 1954; opinion of the General...

10 CFR 8.1 - Interpretation of section 152 of the Atomic Energy Act of 1954; opinion of the General Counsel.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 1 2011-01-01 2011-01-01 false Interpretation of section 152 of the Atomic Energy Act of 1954; opinion of the General Counsel. 8.1 Section 8.1 Energy NUCLEAR REGULATORY COMMISSION INTERPRETATIONS § 8.1 Interpretation of section 152 of the Atomic Energy Act of 1954; opinion of the General...

Cold atom quantum sensors for space

NASA Astrophysics Data System (ADS)

Singh, Yeshpal

2016-07-01

Quantum sensors based on cold atoms offer the opportunity to perform highly accurate measurements of physical phenomena related to time, gravity and rotation. The deployment of such technologies in the microgravity environment of space may enable further enhancement of their performance, whilst permitting the detection of these physical phenomena over much larger scales than is possible with a ground-based instrument. In this talk, I will present an overview of the activities of the UK National Quantum Hub in Sensors and Metrology in developing cold atoms technology for space. Our activities are focused in two main areas: optical clocks and atom interferometers. I will also discuss our contributions to recent initiatives including STE-QUEST and AI-GOAT, the ESA/NASA initiative aiming at an atom interferometer gravitational wave detector in space.

Visualisation and orbital-free parametrisation of the large-Z scaling of the kinetic energy density of atoms

NASA Astrophysics Data System (ADS)

Cancio, Antonio C.; Redd, Jeremy J.

2017-03-01

The scaling of neutral atoms to large Z, combining periodicity with a gradual trend to homogeneity, is a fundamental probe of density functional theory, one that has driven recent advances in understanding both the kinetic and exchange-correlation energies. Although research focus is normally upon the scaling of integrated energies, insights can also be gained from energy densities. We visualise the scaling of the positive-definite kinetic energy density (KED) in closed-shell atoms, in comparison to invariant quantities based upon the gradient and Laplacian of the density. We notice a striking fit of the KED within the core of any atom to a gradient expansion using both the gradient and the Laplacian, appearing as an asymptotic limit around which the KED oscillates. The gradient expansion is qualitatively different from that derived from first principles for a slowly varying electron gas and is correlated with a nonzero Pauli contribution to the KED near the nucleus. We propose and explore orbital-free meta-GGA models for the kinetic energy to describe these features, with some success, but the effects of quantum oscillations in the inner shells of atoms make a complete parametrisation difficult. We discuss implications for improved orbital-free description of molecular properties.

Laser sustained discharge nozzle apparatus for the production of an intense beam of high kinetic energy atomic species

DOEpatents

Cross, Jon B.; Cremers, David A.

1988-01-01

Laser sustained discharge apparatus for the production of intense beams of high kinetic energy atomic species. A portion of the plasma resulting from a laser sustained continuous optical discharge which generates energetic atomic species from a gaseous source thereof is expanded through a nozzle into a region of low pressure. The expanded plasma contains a significant concentration of the high kinetic energy atomic species which may be used to investigate the interaction of surfaces therewith. In particular, O-atoms having velocities in excess of 3.5 km/s can be generated for the purpose of studying their interaction with materials in order to develop protective materials for spacecraft which are exposed to such energetic O-atoms during operation in low earth orbit.

Laser sustained discharge nozzle apparatus for the production of an intense beam of high kinetic energy atomic species

DOEpatents

Cross, J.B.; Cremers, D.A.

1986-01-10

Laser sustained discharge apparatus for the production of intense beams of high kinetic energy atomic species is described. A portion of the plasma resulting from a laser sustained continuous optical discharge which generates energetic atomic species from a gaseous source thereof is expanded through a nozzle into a region of low pressure. The expanded plasma contains a significant concentration of the high kinetic energy atomic species which may be used to investigate the interaction of surfaces therewith. In particular, O-atoms having velocities in excess of 3.5 km/s can be generated for the purpose of studying their interaction with materials in order to develop protective materials for spacecraft which are exposed to such energetic O-atoms during operation in low earth orbit.

Interactions of satellite-speed helium atoms with satellite surfaces. 3: Drag coefficients from spatial and energy distributions of reflected helium atoms

NASA Technical Reports Server (NTRS)

Sharma, P. K.; Knuth, E. L.

1977-01-01

Spatial and energy distributions of helium atoms scattered from an anodized 1235-0 aluminum surface as well as the tangential and normal momentum accommodation coefficients calculated from these distributions are reported. A procedure for calculating drag coefficients from measured values of spatial and energy distributions is given. The drag coefficient calculated for a 6061 T-6 aluminum sphere is included.

Probing the effect of electron channelling on atomic resolution energy dispersive X-ray quantification.

PubMed

MacArthur, Katherine E; Brown, Hamish G; Findlay, Scott D; Allen, Leslie J

2017-11-01

Advances in microscope stability, aberration correction and detector design now make it readily possible to achieve atomic resolution energy dispersive X-ray mapping for dose resilient samples. These maps show impressive atomic-scale qualitative detail as to where the elements reside within a given sample. Unfortunately, while electron channelling is exploited to provide atomic resolution data, this very process makes the images rather more complex to interpret quantitatively than if no electron channelling occurred. Here we propose small sample tilt as a means for suppressing channelling and improving quantification of composition, whilst maintaining atomic-scale resolution. Only by knowing composition and thickness of the sample is it possible to determine the atomic configuration within each column. The effects of neighbouring atomic columns with differing composition and of residual channelling on our ability to extract exact column-by-column composition are also discussed. Copyright © 2017 Elsevier B.V. All rights reserved.

Investigation of the chamber correction factor (k(ch)) for the UK secondary standard ionization chamber (NE2561/NE2611) using medium-energy x-rays.

PubMed

Rosser, K E

1998-11-01

This paper evaluates the characteristics of ionization chambers for the measurement of absorbed dose to water for medium-energy x-rays. The values of the chamber correction factor, k(ch), used in the IPEMB code of practice for the UK secondary standard (NE2561/NE2611) ionization chamber are derived and their constituent factors examined. The comparison of the chambers' responses in air revealed that of the chambers tested only the NE2561, NE2571 and NE2505 exhibit a flat (within 5%) energy response in air. Under no circumstances should the NACP, Sanders electron chamber, or any chamber that has a wall made of high atomic number material, be used for medium-energy x-ray dosimetry. The measurements in water reveal that a chamber that has a substantial housing, such as the PTW Grenz chamber, should not be used to measure absorbed dose to water in this energy range. The value of k(ch) for an NE2561 chamber was determined by measuring the absorbed dose to water and comparing it with that for an NE2571 chamber, for which k(ch) data have been published. The chamber correction factor varies from 1.023 +/- 0.03 to 1.018 +/- 0.001 for x-ray beams with HVL between 0.15 and 4 mm Cu. The values agree with that for an NE2571 chamber within the experimental uncertainty. The corrections due to the stem, waterproof sleeve and replacement of the phantom material by the chamber for an NE2561 chamber are described.

History of the United States Atomic Energy Commission. Volume I. 1939 / 1946, The New World

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hewlett, Richard G.; Anderson, Jr., Oscar E.

1962-01-01

Sponsored by the Historical Advisory Committee of the Atomic Energy Commission (AEC), this 2-volume series provides an unclassified history of the AEC. This volume is subtitled ''The New World'' and covers the AEC from 1939 through 1946. Volume II, is subtitled ''Atomic Shield'' and covers the years 1947 through 1952.

Information Exchange of the Atomic Energy Society of Japan with Nuclear Societies Worldwide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Masao Hori; Yasushi Tomita

2000-06-04

This paper describes committees of the Atomic Energy Society of Japan (AESJ) related to information exchange, AESJ publications, AESJ Internet applications, and means for future information exchange between nuclear societies.

Report on the activities of the Danish Atomic Energy Commission up to 31 March 1957

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

1958-01-15

Activities of the Danish Atomic Energy Commission from its establishment in 1955 through March, 1957, are reported. The technical and administrative organization of the Commission are outlined. Contracts were signed for the purchase of two reactors. The site for a reactor research establishment was acquired on the Risoe Peninsula near Roskilde. Land for agricultural experiments was acquired nearby. Buildings and facilities were nearing completion by 1957. Training programs for personnel were held. Areas of international cooperation in the peaceful use of atomic energy are outlined. A statement of expenditures is included. (C.H.)

Twenty-third Semiannual Report of the Commission to the Congress, January 1958. Progress in peaceful uses of atomic energy July - December 1957

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strauss, Lewis L.

1958-01-31

The document represents the twenty-third semiannual Atomic Energy Commission (AEC) report to Congress. The report sums up the major activities and developments in the national atomic energy program covering the period July - December 1957. A special part one of this semiannual report is titled ''Progress in the Peaceful Uses of Atomic Energy - A 3-year Summary.

A Simple Approach for the Calculation of Energy Levels of Light Atoms

ERIC Educational Resources Information Center

Woodyard, Jack R., Sr.

1972-01-01

Describes a method for direct calculation of energy levels by using elementary techniques. Describes the limitations of the approach but also claims that with a minimum amount of labor a student can get greater understanding of atomic physics problems. (PS)

Experimental evidence of the decrease of kinetic energy of hadrons in passing through atomic nuclei

NASA Technical Reports Server (NTRS)

Strugalski, Z.

1985-01-01

Hadrons with kinetic energies higher than the pion production threshold lose their kinetic energies monotonically in traversing atomic nuclei, due to the strong interactions in nuclear matter. This phenomenon is a crude analogy to the energy loss of charged particles in their passage through materials. Experimental evidence is presented.

The two-electron atomic systems. S-states

NASA Astrophysics Data System (ADS)

Liverts, Evgeny Z.; Barnea, Nir

2010-01-01

A simple Mathematica program for computing the S-state energies and wave functions of two-electron (helium-like) atoms (ions) is presented. The well-known method of projecting the Schrödinger equation onto the finite subspace of basis functions was applied. The basis functions are composed of the exponentials combined with integer powers of the simplest perimetric coordinates. No special subroutines were used, only built-in objects supported by Mathematica. The accuracy of results and computation time depend on the basis size. The precise energy values of 7-8 significant figures along with the corresponding wave functions can be computed on a single processor within a few minutes. The resultant wave functions have a simple analytical form consisting of elementary functions, that enables one to calculate the expectation values of arbitrary physical operators without any difficulties. Program summaryProgram title: TwoElAtom-S Catalogue identifier: AEFK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFK_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 10 185 No. of bytes in distributed program, including test data, etc.: 495 164 Distribution format: tar.gz Programming language: Mathematica 6.0; 7.0 Computer: Any PC Operating system: Any which supports Mathematica; tested under Microsoft Windows XP and Linux SUSE 11.0 RAM:⩾10 bytes Classification: 2.1, 2.2, 2.7, 2.9 Nature of problem: The Schrödinger equation for atoms (ions) with more than one electron has not been solved analytically. Approximate methods must be applied in order to obtain the wave functions or other physical attributes from quantum mechanical calculations. Solution method: The S-wave function is expanded into a triple basis set in three perimetric coordinates. Method of projecting the

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions.

PubMed

West, Aaron C; Schmidt, Michael W; Gordon, Mark S; Ruedenberg, Klaus

2017-02-09

A general intrinsic energy resolution has been formulated for strongly correlated wave functions in the full molecular valence space and its subspaces. The information regarding the quasi-atomic organization of the molecular electronic structure is extracted from the molecular wave function without introducing any additional postulated model state wave functions. To this end, the molecular wave function is expressed in terms of quasi-atomic molecular orbitals, which maximize the overlap between subspaces of the molecular orbital space and the free-atom orbital spaces. As a result, the molecular wave function becomes the superposition of a wave function representing the juxtaposed nonbonded quasi-atoms and a wave function describing the interatomic electron migrations that create bonds through electron sharing. The juxtaposed nonbonded quasi-atoms are shown to consist of entangled quasi-atomic states from different atoms. The binding energy is resolved as a sum of contributions that are due to quasi-atom formation, quasiclassical electrostatic interactions, and interatomic interferences caused by electron sharing. The contributions are further resolved according to orbital interactions. The various transformations that generate the analysis are determined by criteria that are independent of the working orbital basis used for calculating the molecular wave function. The theoretical formulation of the resolution is quantitatively validated by an application to the C 2 molecule.

On the atomic-number similarity of the binding energies of electrons in filled shells of elements of the periodic table

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karpov, V. Ya.; Shpatakovskaya, G. V., E-mail: shpagalya@yandex.ru

An expression for the binding energies of electrons in the ground state of an atom is derived on the basis of the Bohr–Sommerfeld quantization rule within the Thomas–Fermi model. The validity of this relation for all elements from neon to uranium is tested within a more perfect quantum-mechanical model with and without the inclusion of relativistic effects, as well as with experimental binding energies. As a result, the ordering of electronic levels in filled atomic shells is established, manifested in an approximate atomic-number similarity. It is proposed to use this scaling property to analytically estimate the binding energies of electronsmore » in an arbitrary atom.« less

Adsorption Energies of Carbon, Nitrogen, and Oxygen Atoms on the Low-temperature Amorphous Water Ice: A Systematic Estimation from Quantum Chemistry Calculations

NASA Astrophysics Data System (ADS)

Shimonishi, Takashi; Nakatani, Naoki; Furuya, Kenji; Hama, Tetsuya

2018-03-01

We propose a new simple computational model to estimate the adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of carbon (3 P), nitrogen (4 S), and oxygen (3 P) atoms based on quantum chemistry calculations. The adsorption energies were estimated to be 14,100 ± 420 K for carbon, 400 ± 30 K for nitrogen, and 1440 ± 160 K for oxygen. The adsorption energy of oxygen is consistent with experimentally reported values. We found that the binding of a nitrogen atom is purely physisorption, while that of a carbon atom is chemisorption, in which a chemical bond to an O atom of a water molecule is formed. That of an oxygen atom has a dual character, with both physisorption and chemisorption. The chemisorption of atomic carbon also implies the possibility of further chemical reactions to produce molecules bearing a C–O bond, though this may hinder the formation of methane on water ice via sequential hydrogenation of carbon atoms. These properties would have a large impact on the chemical evolution of carbon species in interstellar environments. We also investigated the effects of newly calculated adsorption energies on the chemical compositions of cold dense molecular clouds with the aid of gas-ice astrochemical simulations. We found that abundances of major nitrogen-bearing molecules, such as N2 and NH3, are significantly altered by applying the calculated adsorption energy, because nitrogen atoms can thermally diffuse on surfaces, even at 10 K.

Environmental aspects of large-scale wind-power systems in the UK

NASA Astrophysics Data System (ADS)

Robson, A.

1984-11-01

Environmental issues relating to the introduction of large, MW-scale wind turbines at land-based sites in the UK are discussed. Noise, television interference, hazards to bird life, and visual effects are considered. Areas of uncertainty are identified, but enough is known from experience elsewhere in the world to enable the first UK machines to be introduced in a safe and environementally acceptable manner. Research to establish siting criteria more clearly, and significantly increase the potential wind-energy resource is mentioned. Studies of the comparative risk of energy systems are shown to be overpessimistic for UK wind turbines.

76 FR 77561 - Atomic Safety and Licensing Board; In the Matter of Progress Energy Florida, Inc.; (Levy County...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-13

...] Atomic Safety and Licensing Board; In the Matter of Progress Energy Florida, Inc.; (Levy County Nuclear... Statements) This Atomic Safety and Licensing Board hereby gives notice that it will accept oral or written..., Inc.; Establishment of Atomic Safety and Licensing Board, 74 FR 9113 (Mar. 2, 2009) (ADAMS Accession...

A new method to measure electron density and effective atomic number using dual-energy CT images

NASA Astrophysics Data System (ADS)

Ramos Garcia, Luis Isaac; Pérez Azorin, José Fernando; Almansa, Julio F.

2016-01-01

The purpose of this work is to present a new method to extract the electron density ({ρ\\text{e}} ) and the effective atomic number (Z eff) from dual-energy CT images, based on a Karhunen-Loeve expansion (KLE) of the atomic cross section per electron. This method was used to calibrate a Siemens Definition CT using the CIRS phantom. The predicted electron density and effective atomic number using 80 kVp and 140 kVp were compared with a calibration phantom and an independent set of samples. The mean absolute deviations between the theoretical and calculated values for all the samples were 1.7 %  ±  0.1 % for {ρ\\text{e}} and 4.1 %  ±  0.3 % for Z eff. Finally, these results were compared with other stoichiometric method. The application of the KLE to represent the atomic cross section per electron is a promising method for calculating {ρ\\text{e}} and Z eff using dual-energy CT images.

Electronegativity determination of individual surface atoms by atomic force microscopy.

PubMed

Onoda, Jo; Ondráček, Martin; Jelínek, Pavel; Sugimoto, Yoshiaki

2017-04-26

Electronegativity is a fundamental concept in chemistry. Despite its importance, the experimental determination has been limited only to ensemble-averaged techniques. Here, we report a methodology to evaluate the electronegativity of individual surface atoms by atomic force microscopy. By measuring bond energies on the surface atoms using different tips, we find characteristic linear relations between the bond energies of different chemical species. We show that the linear relation can be rationalized by Pauling's equation for polar covalent bonds. This opens the possibility to characterize the electronegativity of individual surface atoms. Moreover, we demonstrate that the method is sensitive to variation of the electronegativity of given atomic species on a surface due to different chemical environments. Our findings open up ways of analysing surface chemical reactivity at the atomic scale.

Electronegativity determination of individual surface atoms by atomic force microscopy

PubMed Central

Onoda, Jo; Ondráček, Martin; Jelínek, Pavel; Sugimoto, Yoshiaki

2017-01-01

Electronegativity is a fundamental concept in chemistry. Despite its importance, the experimental determination has been limited only to ensemble-averaged techniques. Here, we report a methodology to evaluate the electronegativity of individual surface atoms by atomic force microscopy. By measuring bond energies on the surface atoms using different tips, we find characteristic linear relations between the bond energies of different chemical species. We show that the linear relation can be rationalized by Pauling's equation for polar covalent bonds. This opens the possibility to characterize the electronegativity of individual surface atoms. Moreover, we demonstrate that the method is sensitive to variation of the electronegativity of given atomic species on a surface due to different chemical environments. Our findings open up ways of analysing surface chemical reactivity at the atomic scale. PMID:28443645

Effects of laser radiation field on energies of hydrogen atom in plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bahar, M. K., E-mail: mussiv58@gmail.com

2015-09-15

In this study, for the first time, the Schrödinger equation with more general exponential cosine screened Coulomb (MGECSC) potential is solved numerically in the presence of laser radiation field within the Ehlotzky approximation using the asymptotic iteration method. The MGECSC potential includes four different potential forms in consideration of different sets of the parameters in the potential. By applying laser field, the total interaction potential of hydrogen atom embedded in plasmas converts to double well-type potential. The plasma screening effects under the influence of laser field as well as confinement effects of laser field on hydrogen atom in Debye andmore » quantum plasmas are investigated by solving the Schrödinger equation with the laser-dressed MGECSC potential. It is resulted that since applying a monochromatic laser field on hydrogen atom embedded in a Debye and quantum plasma causes to shift in the profile of the total interaction potential, the confinement effects of laser field on hydrogen atom in plasmas modeled by the MGECSC potential change localizations of energy states.« less

Low cost estimation of the contribution of post-CCSD excitations to the total atomization energy using density functional theory calculations

NASA Astrophysics Data System (ADS)

Sánchez, H. R.; Pis Diez, R.

2016-04-01

Based on the Aλ diagnostic for multireference effects recently proposed [U.R. Fogueri, S. Kozuch, A. Karton, J.M. Martin, Theor. Chem. Acc. 132 (2013) 1], a simple method for improving total atomization energies and reaction energies calculated at the CCSD level of theory is proposed. The method requires a CCSD calculation and two additional density functional theory calculations for the molecule. Two sets containing 139 and 51 molecules are used as training and validation sets, respectively, for total atomization energies. An appreciable decrease in the mean absolute error from 7-10 kcal mol-1 for CCSD to about 2 kcal mol-1 for the present method is observed. The present method provides atomization energies and reaction energies that compare favorably with relatively recent scaled CCSD methods.

41 CFR 102-73.185 - What types of special purpose space may the Department of Energy lease?

Code of Federal Regulations, 2013 CFR

2013-07-01

... Energy, as the successor to the Atomic Energy Commission, is delegated authority to lease facilities housing the special purpose or special location activities of the old Atomic Energy Commission. ...

New energy levels of atomic niobium (Nb I) discovered by laser-spectroscopic investigations

NASA Astrophysics Data System (ADS)

Kröger, S.; Windholz, L.; Başar, Gü.; Başar, Gö.

2018-06-01

We report the discovery of 9 previously unknown energy levels of the atomic niobium, all having even parity. Two levels have energies below 19,500 cm-1 and angular momentum J = 3/2, while the energies of the others are located between 39,700 and 43,420 cm-1. The levels were discovered by laser excitation of several unclassified spectral lines in the wavelength range between 554 nm and 650 nm and detection of laser-induced fluorescence with a monochromator.

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

West, Aaron C.; Schmidt, Michael W.; Gordon, Mark S.

A general intrinsic energy resolution has been formulated for strongly correlated wave functions in the full molecular valence space and its subspaces. The information regarding the quasi-atomic organization of the molecular electronic structure is extracted from the molecular wave function without introducing any additional postulated model state wave functions. To this end, the molecular wave function is expressed in terms of quasi-atomic molecular orbitals, which maximize the overlap between subspaces of the molecular orbital space and the free-atom orbital spaces. As a result, the molecular wave function becomes the superposition of a wave function representing the non-bonded juxtaposed quasi-atoms andmore » a wave function describing the interatomic electron migrations that create bonds through electron sharing. The juxtaposed nonbonded quasi-atoms are shown to consist of entangled quasi-atomic states from different atoms. The binding energy is resolved as a sum of contributions that are due to quasi-atom formation, quasiclassical electrostatic interactions and interatomic interferences caused by electron sharing. The contributions are further resolved according to orbital interactions. The various transformations that generate the analysis are determined by criteria that are independent of the working orbital basis used for calculating the molecular wave function. Lastly, the theoretical formulation of the resolution is quantitatively validated by an application to the C 2 molecule.« less

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions

DOE PAGES

West, Aaron C.; Schmidt, Michael W.; Gordon, Mark S.; ...

2017-01-30

A general intrinsic energy resolution has been formulated for strongly correlated wave functions in the full molecular valence space and its subspaces. The information regarding the quasi-atomic organization of the molecular electronic structure is extracted from the molecular wave function without introducing any additional postulated model state wave functions. To this end, the molecular wave function is expressed in terms of quasi-atomic molecular orbitals, which maximize the overlap between subspaces of the molecular orbital space and the free-atom orbital spaces. As a result, the molecular wave function becomes the superposition of a wave function representing the non-bonded juxtaposed quasi-atoms andmore » a wave function describing the interatomic electron migrations that create bonds through electron sharing. The juxtaposed nonbonded quasi-atoms are shown to consist of entangled quasi-atomic states from different atoms. The binding energy is resolved as a sum of contributions that are due to quasi-atom formation, quasiclassical electrostatic interactions and interatomic interferences caused by electron sharing. The contributions are further resolved according to orbital interactions. The various transformations that generate the analysis are determined by criteria that are independent of the working orbital basis used for calculating the molecular wave function. Lastly, the theoretical formulation of the resolution is quantitatively validated by an application to the C 2 molecule.« less

Food hygiene, deprivation, types of premises and rates of gastrointestinal illnesses in the UK.

PubMed

Collins, Brendan

2015-01-01

To understand more about the relationship between economic deprivation, types of premises, food hygiene scores and rates of gastrointestinal illness in the UK. Data were extracted from the UK Food Standards Agency for about 300 000 UK premises which had hygiene scores based on visits from local authority food safety officers. These scores were analysed by type of premises, deprivation and local authority. Local authority-level average scores were mapped and compared with rates of laboratory-detected gastrointestinal illness from the Health Protection Agency. UK. UK premises (n 311 458) from 341 local authority areas that sell or produce food. There was a modest but statistically significant relationship between average food hygiene score and deprivation, which was caused by deprived areas having more of the categories of premises with significantly lower hygiene scores; these were pub/club (n 40 525), restaurant/café/canteen (n 73 052), small retailer (n 42 932) and takeaway (n 36 708). No relationship was established between local authority average food hygiene scores and rates of laboratory-detected gastrointestinal illness; however, this result does not preclude a relationship between food hygiene and rates of gastrointestinal illnesses, as laboratory-detected illness rates make up only a small proportion of actual rates of illness in the community. Certain types of UK premises are more likely to have low hygiene scores, which means that they should be targeted more for enforcement. These types of premises are more prevalent in the most economically deprived areas.

XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

PubMed

Campos, Cesar T; Jorge, Francisco E; Alves, Júlia M A

2012-09-01

Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas-Kroll-Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d "inner polarization functions," which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol(-1)) was found for SiH(4).

International Atomic Energy Agency Safeguards: Challenge and response

NASA Astrophysics Data System (ADS)

Spector, Leonard S.

2017-11-01

This article provides a critical review of the nuclear accounting and inspection system of the International Atomic Energy Agency (IAEA), known as "IAEA safeguards." The article focuses on the multiple challenges the Agency confronts in verifying that all nuclear activities in the countries under its safeguards system are being pursued for exclusively peaceful purposes. The principal challenges noted are those posed by: undeclared facilities, the development of enrichment and reprocessing capabilities, illicit procurement activities, denial of inspector access, difficulties in verifying absence of weaponization activities, and difficulties in establishing that all nuclear-relevant activities in a state are peaceful. The article is in the form of annotated PowerPoint briefing slides.

Potential Energy Curves and Collisions Integrals of Air Components. 2; Interactions Involving Ionized Atoms

NASA Technical Reports Server (NTRS)

Stallcop, James R.; Partridge, Harry; Levin, Eugene; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances in scattering calculations with an emphasis on the accuracy that is obtainable. Results for interactions of the atoms and ionized atoms of nitrogen and oxygen will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.

Studies on mass energy-absorption coefficients and effective atomic energy-absorption cross sections for carbohydrates

NASA Astrophysics Data System (ADS)

Ladhaf, Bibifatima M.; Pawar, Pravina P.

2015-04-01

We measured here the mass attenuation coefficients (μ/ρ) of carbohydrates, Esculine (C15H16O9), Sucrose (C12H22O11), Sorbitol (C6H14O6), D-Galactose (C6H12O6), Inositol (C6H12O6), D-Xylose (C5H10O5) covering the energy range from 122 keV up to 1330 keV photon energies by using gamma ray transmission method in a narrow beam good geometry set-up. The gamma-rays were detected using NaI(Tl) scintillation detection system with a resolution of 8.2% at 662 keV. The attenuation coefficient data were then used to obtain the total attenuation cross-section (σtot), molar extinction coefficients (ε), mass-energy absorption coefficients (μen/ρ) and effective (average) atomic energy-absorption cross section (σa,en) of the compounds. These values are found to be in good agreement with the theoretical values calculated based on XCOM data.

Enhancing light-atom interactions via atomic bunching

NASA Astrophysics Data System (ADS)

Schmittberger, Bonnie L.; Gauthier, Daniel J.

2014-07-01

There is a broad interest in enhancing the strength of light-atom interactions to the point where injecting a single photon induces a nonlinear material response. Here we show theoretically that sub-Doppler-cooled two-level atoms that are spatially organized by weak optical fields give rise to a nonlinear material response that is greatly enhanced beyond that attainable in a homogeneous gas. Specifically, in the regime where the intensity of the applied optical fields is much less than the off-resonance saturation intensity, we show that the third-order nonlinear susceptibility scales inversely with atomic temperature and, due to this scaling, can be two orders of magnitude larger than that of a homogeneous gas for typical experimental parameters. As a result, we predict that spatially bunched two-level atoms can exhibit single-photon nonlinearities. Our model is valid for all regimes of atomic bunching and simultaneously accounts for the backaction of the atoms on the optical fields. Our results agree with previous theoretical and experimental results for light-atom interactions that have considered only limited regimes of atomic bunching. For lattice beams tuned to the low-frequency side of the atomic transition, we find that the nonlinearity transitions from a self-focusing type to a self-defocusing type at a critical intensity. We also show that higher than third-order nonlinear optical susceptibilities are significant in the regime where the dipole potential energy is on the order of the atomic thermal energy. We therefore find that it is crucial to retain high-order nonlinearities to accurately predict interactions of laser fields with spatially organized ultracold atoms. The model presented here is a foundation for modeling low-light-level nonlinear optical processes for ultracold atoms in optical lattices.

Recent Development of Advanced Electrode Materials by Atomic Layer Deposition for Electrochemical Energy Storage.

PubMed

Guan, Cao; Wang, John

2016-10-01

Electrode materials play a decisive role in almost all electrochemical energy storage devices, determining their overall performance. Proper selection, design and fabrication of electrode materials have thus been regarded as one of the most critical steps in achieving high electrochemical energy storage performance. As an advanced nanotechnology for thin films and surfaces with conformal interfacial features and well controllable deposition thickness, atomic layer deposition (ALD) has been successfully developed for deposition and surface modification of electrode materials, where there are considerable issues of interfacial and surface chemistry at atomic and nanometer scale. In addition, ALD has shown great potential in construction of novel nanostructured active materials that otherwise can be hardly obtained by other processing techniques, such as those solution-based processing and chemical vapor deposition (CVD) techniques. This review focuses on the recent development of ALD for the design and delivery of advanced electrode materials in electrochemical energy storage devices, where typical examples will be highlighted and analyzed, and the merits and challenges of ALD for applications in energy storage will also be discussed.

Recent Development of Advanced Electrode Materials by Atomic Layer Deposition for Electrochemical Energy Storage

PubMed Central

2016-01-01

Electrode materials play a decisive role in almost all electrochemical energy storage devices, determining their overall performance. Proper selection, design and fabrication of electrode materials have thus been regarded as one of the most critical steps in achieving high electrochemical energy storage performance. As an advanced nanotechnology for thin films and surfaces with conformal interfacial features and well controllable deposition thickness, atomic layer deposition (ALD) has been successfully developed for deposition and surface modification of electrode materials, where there are considerable issues of interfacial and surface chemistry at atomic and nanometer scale. In addition, ALD has shown great potential in construction of novel nanostructured active materials that otherwise can be hardly obtained by other processing techniques, such as those solution‐based processing and chemical vapor deposition (CVD) techniques. This review focuses on the recent development of ALD for the design and delivery of advanced electrode materials in electrochemical energy storage devices, where typical examples will be highlighted and analyzed, and the merits and challenges of ALD for applications in energy storage will also be discussed. PMID:27840793

Low-energy charge transfer for collisions of Si3+ with atomic hydrogen

NASA Astrophysics Data System (ADS)

Bruhns, H.; Kreckel, H.; Savin, D. W.; Seely, D. G.; Havener, C. C.

2008-06-01

Cross sections of charge transfer for Si3+ ions with atomic hydrogen at collision energies of ≈40-2500eV/u were carried out using a merged-beam technique at the Multicharged Ion Research Facility at Oak Ridge National Laboratory. The data span an energy range in which both molecular orbital close coupling (MOCC) and classical trajectory Monte Carlo (CTMC) calculations are available. The influence of quantum mechanical effects of the ionic core as predicted by MOCC is clearly seen in our results. However, discrepancies between our experiment and MOCC results toward higher collision energies are observed. At energies above 1000 eV/u good agreement is found with CTMC results.

Ion-neutral chemistry at ultralow energies: dynamics of reactive collisions between laser-cooled Ca+ ions and Rb atoms in an ion-atom hybrid trap†

NASA Astrophysics Data System (ADS)

Hall, Felix H. J.; Eberle, Pascal; Hegi, Gregor; Raoult, Maurice; Aymar, Mireille; Dulieu, Olivier; Willitsch, Stefan

2013-08-01

Cold chemical reactions between laser-cooled Ca+ ions and Rb atoms were studied in an ion-atom hybrid trap. Reaction rate constants were determined in the range of collision energies ⟨E coll⟩/k B=20 mK-20 K. The lowest energies were achieved in experiments using single localised Ca+ ions. Product branching ratios were studied using resonant-excitation mass spectrometry. The dynamics of the reactive processes in this system (non-radiative and radiative charge transfer as well as radiative association leading to the formation of CaRb+ molecular ions) have been analysed using high-level quantum-chemical calculations of the potential energy curves of CaRb+ and quantum-scattering calculations for the radiative channels. For the present low-energy scattering experiments, it is shown that the energy dependence of the reaction rate constants is governed by long-range interactions in line with the classical Langevin model, but their magnitude is determined by short-range non-adiabatic and radiative couplings which only weakly depend on the asymptotic energy. The quantum character of the collisions is predicted to manifest itself in the occurrence of narrow shape resonances at well-defined collision energies. The present results highlight both universal and system-specific phenomena in cold ion-neutral reactive collisions.

Unusual case of suspected recurrent scarlet fever in a UK serviceman.

PubMed

Phillips, Rachel; Martin-Bates, A J; Withnall, R

2018-05-01

The UK prevalence of scarlet fever, a Group A streptococcal infection, is increasing. We present an unusual case of suspected recurrent scarlet fever in a member of the UK Armed Forces. Treatments, occupational implication and public health measures to mitigate the risk of disease spread. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

Environmental aspects of large-scale wind-power systems in the UK

NASA Astrophysics Data System (ADS)

Robson, A.

1983-12-01

Environmental issues relating to the introduction of large, MW-scale wind turbines at land-based sites in the U.K. are discussed. Areas of interest include noise, television interference, hazards to bird life and visual effects. A number of areas of uncertainty are identified, but enough is known from experience elsewhere in the world to enable the first U.K. machines to be introduced in a safe and environmentally acceptable manner. Research currently under way will serve to establish siting criteria more clearly, and could significantly increase the potential wind-energy resource. Certain studies of the comparative risk of energy systems are shown to be overpessimistic for U.K. wind turbines.

Accuracy of free energies of hydration using CM1 and CM3 atomic charges.

PubMed

Udier-Blagović, Marina; Morales De Tirado, Patricia; Pearlman, Shoshannah A; Jorgensen, William L

2004-08-01

Absolute free energies of hydration (DeltaGhyd) have been computed for 25 diverse organic molecules using partial atomic charges derived from AM1 and PM3 wave functions via the CM1 and CM3 procedures of Cramer, Truhlar, and coworkers. Comparisons are made with results using charges fit to the electrostatic potential surface (EPS) from ab initio 6-31G* wave functions and from the OPLS-AA force field. OPLS Lennard-Jones parameters for the organic molecules were used together with the TIP4P water model in Monte Carlo simulations with free energy perturbation theory. Absolute free energies of hydration were computed for OPLS united-atom and all-atom methane by annihilating the solutes in water and in the gas phase, and absolute DeltaGhyd values for all other molecules were computed via transformation to one of these references. Optimal charge scaling factors were determined by minimizing the unsigned average error between experimental and calculated hydration free energies. The PM3-based charge models do not lead to lower average errors than obtained with the EPS charges for the subset of 13 molecules in the original study. However, improvement is obtained by scaling the CM1A partial charges by 1.14 and the CM3A charges by 1.15, which leads to average errors of 1.0 and 1.1 kcal/mol for the full set of 25 molecules. The scaled CM1A charges also yield the best results for the hydration of amides including the E/Z free-energy difference for N-methylacetamide in water. Copyright 2004 Wiley Periodicals, Inc.

Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale.

PubMed

Groß, Axel

2018-04-23

There is a strong need to improve the efficiency of electrochemical energy storage, but progress is hampered by significant technological and scientific challenges. This review describes the potential contribution of atomic-scale modeling to the development of more efficient batteries, with a particular focus on first-principles electronic structure calculations. Numerical and theoretical obstacles are discussed, along with ways to overcome them, and some recent examples are presented illustrating the insights into electrochemical energy storage that can be gained from quantum chemical studies.

Energy shift and Casimir-Polder force for an atom out of thermal equilibrium near a dielectric substrate

NASA Astrophysics Data System (ADS)

Zhou, Wenting; Yu, Hongwei

2014-09-01

We study the energy shift and the Casimir-Polder force of an atom out of thermal equilibrium near the surface of a dielectric substrate. We first generalize, adopting the local source hypothesis, the formalism proposed by Dalibard, Dupont-Roc, and Cohen-Tannoudji [J. Phys. (Paris) 43, 1617 (1982), 10.1051/jphys:0198200430110161700; J. Phys. (Paris) 45, 637 (1984), 10.1051/jphys:01984004504063700], which separates the contributions of thermal fluctuations and radiation reaction to the energy shift and allows a distinct treatment of atoms in the ground and excited states, to the case out of thermal equilibrium, and then we use the generalized formalism to calculate the energy shift and the Casimir-Polder force of an isotropically polarizable neutral atom. We identify the effects of the thermal fluctuations that originate from the substrate and the environment and discuss in detail how the Casimir-Polder force out of thermal equilibrium behaves in three different distance regions in both the low-temperature limit and the high-temperature limit for both the ground-state and excited-state atoms, with special attention devoted to the distinctive features as opposed to thermal equilibrium. In particular, we recover the distinctive behavior of the atom-wall force out of thermal equilibrium at large distances in the low-temperature limit recently found in a different theoretical framework, and furthermore we give a concrete region where this behavior holds.

76 FR 62457 - Atomic Safety and Licensing Board; Nextera Energy Seabrook, LLC (Seabrook Station, Unit 1...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-10-07

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Antihydrogen-hydrogen elastic scattering at thermal energies using an atomic-orbital technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sinha, Prabal K.; Chaudhuri, Puspitapallab; Ghosh, A.S.

2003-05-01

In view of the recent interest in the trapping of antihydrogen atom H(bar sign), at very low temperatures, H-bar-H scattering has been investigated at low incident energies using a close-coupling model with the basis set H-bar(1s,2s,2p-bar)+H(1s,2s,2p-bar). The predicted s-wave elastic phase shifts, scattering length, and effective range are in a good agreement with the other recent predictions of Jonsell et al. and of Armour and Chamberlain. The results indicate that the atomic orbital expansion model is suitable to study the H-bar-H scattering at ultracold temperatures.

Information exchange of the Atomic Energy Society of Japan with nuclear societies worldwide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hori, Masao; Tomita, Yasushi

2000-07-01

The Atomic Energy Society of Japan (AESJ) exchanges information with nuclear societies worldwide by intersocietal communication through international councils of nuclear societies and through bilateral agreements between foreign societies and by such media as international meetings, publications, and Internet applications.

Using Uncertainty Principle to Find the Ground-State Energy of the Helium and a Helium-like Hookean Atom

ERIC Educational Resources Information Center

Harbola, Varun

2011-01-01

In this paper, we accurately estimate the ground-state energy and the atomic radius of the helium atom and a helium-like Hookean atom by employing the uncertainty principle in conjunction with the variational approach. We show that with the use of the uncertainty principle, electrons are found to be spread over a radial region, giving an electron…

A New Instrument Design for Imaging Low Energy Neutral Atoms

NASA Technical Reports Server (NTRS)

Keller, John W.; Collier, Michael R.; Chornay, Dennis; Rozmarynowski, Paul; Getty, Stephanie; Cooper, John F.; Smith, Billy

2007-01-01

The MidSTAR-2 satellite, to be built at the US Naval Academy as a follow-on to the successful MidSTAR-1 satellite (http://web.ew.usna.edu/midstar/), will launch in 2011 and carry three Goddard Space Flight Center (GSFC) experiments developed under Goddard's Internal Research and Development (IRAD) program. One of these GSFC instruments, the Miniature Imager for Neutral Ionospheric atoms and Magnetospheric Electrons (MINI-ME) builds on the heritage of the Goddard-developed Low-Energy Neutral Atom (LENA) imager launched on the IMAGE spacecraft in 2000. MINI-ME features a Venetian-blind conversion surface assembly that improves both light rejection and conversion efficiency in a smaller and lighter package than LENA making this an highly effective instrument for viewing solar wind charge exchange with terrestrial and planetary exospheres. We will describe the MINI-ME prototyping effort and its science targets.

Advances in atomic physics

PubMed Central

El-Sherbini, Tharwat M.

2013-01-01

In this review article, important developments in the field of atomic physics are highlighted and linked to research works the author was involved in himself as a leader of the Cairo University – Atomic Physics Group. Starting from the late 1960s – when the author first engaged in research – an overview is provided of the milestones in the fascinating landscape of atomic physics. PMID:26425356

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

NASA Technical Reports Server (NTRS)

Waters, Deborah L.; Banks, Bruce A.; Thorson, Stephen D.; deGroh, Kim, K.; Miller, Sharon K.

2007-01-01

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.

TIPTOPbase: the Iron Project and the Opacity Project Atomic Database

NASA Astrophysics Data System (ADS)

Mendoza, Claudio; Nahar, Sultana; Pradhan, Anil; Seaton, Micheal; Zeippen, Claude

2001-05-01

The Opacity Project, the IRON Project, and the RmaX Network (The Opacity Project Team, Vol.1,2), IOPP, Bristol (1995,1996); Hummer et al., Astron. Astrophys. 279, 298 (1993) are international computational efforts concerned with the production of high quality atomic data for astrophysical applications. Research groups from Canada, France, Germany, UK, USA and Venezuela are involved. Extensive data sets containing accurate energy levels, f-values, A-values, photoionisation cross sections, collision strengths, recombination rates, and opacitites have been computed for cosmically abundant elements using state-of-the-art atomic physics codes. Their volume, completeness and overall accuracy are presently unmatched in the field of laboratory astrophysics. Some of the data sets have been available since 1993 from a public on-line database service referred to as TOPbase (Cunto et al Astron. Astrophys. 275), L5 (1993), ( http://cdsweb.u-strasbg.fr/OP.html at CDS France, and http://heasarc.gsfc.nasa.gov/topbase, at NSAS USA). We are currently involved in a major effort to scale the existing database services to develop a robust platform for the high-profile dissemination of atomic data to the scientific community within the next 12 months. (Partial support from the NSF and NASA is acknowledged.)

Relationship between mean daily energy intake and frequency of consumption of out-of-home meals in the UK National Diet and Nutrition Survey.

PubMed

Goffe, Louis; Rushton, Stephen; White, Martin; Adamson, Ashley; Adams, Jean

2017-09-22

Out-of-home meals have been characterised as delivering excessively large portions that can lead to high energy intake. Regular consumption is linked to weight gain and diet related diseases. Consumption of out-of-home meals is associated with socio-demographic and anthropometric factors, but the relationship between habitual consumption of such meals and mean daily energy intake has not been studied in both adults and children in the UK. We analysed adult and child data from waves 1-4 of the UK National Diet and Nutrition Survey using generalized linear modelling. We investigated whether individuals who report a higher habitual consumption of meals out in a restaurant or café, or takeaway meals at home had a higher mean daily energy intake, as estimated by a four-day food diary, whilst adjusting for key socio-demographic and anthropometric variables. Adults who ate meals out at least weekly had a higher mean daily energy intake consuming 75-104 kcal more per day than those who ate these meals rarely. The equivalent figures for takeaway meals at home were 63-87 kcal. There was no association between energy intake and frequency of consumption of meals out in children. Children who ate takeaway meals at home at least weekly consumed 55-168 kcal more per day than those who ate these meals rarely. Additionally, in children, there was an interaction with socio-economic position, where greater frequency of consumption of takeaway meals was associated with higher mean daily energy intake in those from less affluent households than those from more affluent households. Higher habitual consumption of out-of-home meals is associated with greater mean daily energy intake in the UK. More frequent takeaway meal consumption in adults and children is associated with greater daily energy intake and this effect is greater in children from less affluent households. Interventions seeking to reduce energy content through reformulation or reduction of portion sizes in restaurants

Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study

NASA Astrophysics Data System (ADS)

Gharabaghi, Masumeh; Shahbazian, Shant

2017-04-01

The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently extended version of the QTAIM, called the multi-component QTAIM (MC-QTAIM), incorporates both electrons and quantum nuclei, i.e., those nuclei treated as quantum waves instead of clamped point charges, into the AIM analysis using non-adiabatic wavefunctions. Thus, the MC-QTAIM is the natural framework to incorporate the role of nuclear vibrations into the AIM analysis. In this study, within the context of the MC-QTAIM, the formalism of including nuclear vibrational energy in the atomic basin energy is developed in detail and its contribution is derived analytically using the recently proposed non-adiabatic Hartree product nuclear wavefunction. It is demonstrated that within the context of this wavefunction, the quantum nuclei may be conceived pseudo-adiabatically as quantum oscillators and both isotropic harmonic and anisotropic anharmonic oscillator models are used to compute the zero-point nuclear vibrational energy contribution to the basin energies explicitly. Inspired by the results gained within the context of the MC-QTAIM analysis, a heuristic approach is proposed within the context of the QTAIM to include nuclear vibrational energy in the basin energy from the vibrational wavefunction derived adiabatically. The explicit calculation of the basin contribution of the zero-point vibrational energy using the uncoupled harmonic oscillator model leads to results consistent with those derived from the MC-QTAIM.

Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study.

PubMed

Gharabaghi, Masumeh; Shahbazian, Shant

2017-04-21

The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently extended version of the QTAIM, called the multi-component QTAIM (MC-QTAIM), incorporates both electrons and quantum nuclei, i.e., those nuclei treated as quantum waves instead of clamped point charges, into the AIM analysis using non-adiabatic wavefunctions. Thus, the MC-QTAIM is the natural framework to incorporate the role of nuclear vibrations into the AIM analysis. In this study, within the context of the MC-QTAIM, the formalism of including nuclear vibrational energy in the atomic basin energy is developed in detail and its contribution is derived analytically using the recently proposed non-adiabatic Hartree product nuclear wavefunction. It is demonstrated that within the context of this wavefunction, the quantum nuclei may be conceived pseudo-adiabatically as quantum oscillators and both isotropic harmonic and anisotropic anharmonic oscillator models are used to compute the zero-point nuclear vibrational energy contribution to the basin energies explicitly. Inspired by the results gained within the context of the MC-QTAIM analysis, a heuristic approach is proposed within the context of the QTAIM to include nuclear vibrational energy in the basin energy from the vibrational wavefunction derived adiabatically. The explicit calculation of the basin contribution of the zero-point vibrational energy using the uncoupled harmonic oscillator model leads to results consistent with those derived from the MC-QTAIM.

New laboratory atomic data for neutral, singly and doubly ionised iron group elements for astrophysics applications

NASA Astrophysics Data System (ADS)

Pickering, Juliet C.; Nave, Gillian; Liggins, Florence; Clear, Christian; Ruffoni, Matthew; Sansonetti, Craig

2015-08-01

We present new laboratory spectroscopic measurements to produce atomic data for astrophysically important species: neutral, singly and doubly ionised iron group elements.We use high resolution Fourier Transform Spectrometry (FTS) (resolving power up to 2x106 at 200nm) to measure atomic spectra, giving accurate line wavelengths (to a few parts in 108), atomic energy levels, hyperfine structure splitting and log gfs (accurate to a few %) (Ruffoni et al this meeting). These data are vital for astrophysical spectral analyses for: line identification, spectrum synthesis, elemental abundance determinations [eg 1], and disentangling of blends etc. It is not possible to theoretically calculate these atomic data to the accuracy needed for modern astrophysics applications.At Imperial College we have a unique visible-VUV FT spectrometer with short wavelength cut-off of 135nm. We supplement FTS data at shorter wavelengths with spectra recorded on the NIST 10.7m grating spectrograph (with phosphor image or photographic plates) and at longer wavelengths in the IR we use the NIST IR FT spectrometer.An elemental spectrum may contain thousands of spectral lines from the IR to VUV. We use these wavelengths to correct known atomic energy levels, and search for new atomic levels. The result is a classified linelist and accurate atomic energy levels.We present progress on iron group element atomic energy levels and wavelengths for V I and V II [2,3], Co III [4], Cr I, Mn I and Mn II, and Ni II.This work is supported by STFC(UK), The Leverhulme Trust, The Royal Society and NASA.References[1] Bergemann M, Pickering JC & Gehren T,“NLTE analysis of Co I/Co II lines in spectra of cool stars with new laboratory hyperfine splitting constants",MNRAS 401(2) 1334 (2010)[2] Thorne AP, Pickering JC & Semeniuk J,“The spectrum and term analysis of V II”, ApJS 207,13 (2013)[3] Thorne AP, Pickering JC & Semeniuk J,“The spectrum and term analysis of V I",ApJS 192,11 (2011)[4] Smillie DG

Probing resonant energy transfer in collisions of ammonia with Rydberg helium atoms by microwave spectroscopy

NASA Astrophysics Data System (ADS)

Zhelyazkova, V.; Hogan, S. D.

2017-12-01

We present the results of experiments demonstrating the spectroscopic detection of Förster resonance energy transfer from NH3 in the X1A1 ground electronic state to helium atoms in 1sns 3S1 Rydberg levels, where n = 37 and n = 40. For these values of n, the 1sns 3S1 → 1snp 3PJ transitions in helium lie close to resonance with the ground-state inversion transitions in NH3 and can be tuned through resonance using electric fields of less than 10 V/cm. In the experiments, energy transfer was detected by direct state-selective electric field ionization of the 3S1 and 3PJ Rydberg levels and by monitoring the population of the 3DJ levels following pulsed microwave transfer from the 3PJ levels. Detection by microwave spectroscopic methods represents a highly state selective, low-background approach to probing the collisional energy transfer process and the environment in which the atom-molecule interactions occur. The experimentally observed electric-field dependence of the resonant energy transfer process, probed both by direct electric field ionization and by microwave transfer, agrees well with the results of calculations performed using a simple theoretical model of the energy transfer process. For measurements performed in zero electric field with atoms prepared in the 1s40s 3S1 level, the transition from a regime in which a single energy transfer channel can be isolated for detection to one in which multiple collision channels begin to play a role has been identified as the NH3 density was increased.

Kinetic energy partition method applied to ground state helium-like atoms.

PubMed

Chen, Yu-Hsin; Chao, Sheng D

2017-03-28

We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise ground state energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise ground state energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.

Reorganization energy upon charging a single molecule on an insulator measured by atomic force microscopy

NASA Astrophysics Data System (ADS)

Fatayer, Shadi; Schuler, Bruno; Steurer, Wolfram; Scivetti, Ivan; Repp, Jascha; Gross, Leo; Persson, Mats; Meyer, Gerhard

2018-05-01

Intermolecular single-electron transfer on electrically insulating films is a key process in molecular electronics1-4 and an important example of a redox reaction5,6. Electron-transfer rates in molecular systems depend on a few fundamental parameters, such as interadsorbate distance, temperature and, in particular, the Marcus reorganization energy7. This crucial parameter is the energy gain that results from the distortion of the equilibrium nuclear geometry in the molecule and its environment on charging8,9. The substrate, especially ionic films10, can have an important influence on the reorganization energy11,12. Reorganization energies are measured in electrochemistry13 as well as with optical14,15 and photoemission spectroscopies16,17, but not at the single-molecule limit and nor on insulating surfaces. Atomic force microscopy (AFM), with single-charge sensitivity18-22, atomic-scale spatial resolution20 and operable on insulating films, overcomes these challenges. Here, we investigate redox reactions of single naphthalocyanine (NPc) molecules on multilayered NaCl films. Employing the atomic force microscope as an ultralow current meter allows us to measure the differential conductance related to transitions between two charge states in both directions. Thereby, the reorganization energy of NPc on NaCl is determined as (0.8 ± 0.2) eV, and density functional theory (DFT) calculations provide the atomistic picture of the nuclear relaxations on charging. Our approach presents a route to perform tunnelling spectroscopy of single adsorbates on insulating substrates and provides insight into single-electron intermolecular transport.

Energy Landscape of All-Atom Protein-Protein Interactions Revealed by Multiscale Enhanced Sampling

PubMed Central

Moritsugu, Kei; Terada, Tohru; Kidera, Akinori

2014-01-01

Protein-protein interactions are regulated by a subtle balance of complicated atomic interactions and solvation at the interface. To understand such an elusive phenomenon, it is necessary to thoroughly survey the large configurational space from the stable complex structure to the dissociated states using the all-atom model in explicit solvent and to delineate the energy landscape of protein-protein interactions. In this study, we carried out a multiscale enhanced sampling (MSES) simulation of the formation of a barnase-barstar complex, which is a protein complex characterized by an extraordinary tight and fast binding, to determine the energy landscape of atomistic protein-protein interactions. The MSES adopts a multicopy and multiscale scheme to enable for the enhanced sampling of the all-atom model of large proteins including explicit solvent. During the 100-ns MSES simulation of the barnase-barstar system, we observed the association-dissociation processes of the atomistic protein complex in solution several times, which contained not only the native complex structure but also fully non-native configurations. The sampled distributions suggest that a large variety of non-native states went downhill to the stable complex structure, like a fast folding on a funnel-like potential. This funnel landscape is attributed to dominant configurations in the early stage of the association process characterized by near-native orientations, which will accelerate the native inter-molecular interactions. These configurations are guided mostly by the shape complementarity between barnase and barstar, and lead to the fast formation of the final complex structure along the downhill energy landscape. PMID:25340714

Measurements of the effective atomic numbers of minerals using bremsstrahlung produced by low-energy electrons

NASA Astrophysics Data System (ADS)

Czarnecki, S.; Williams, S.

2017-12-01

The accuracy of a method for measuring the effective atomic numbers of minerals using bremsstrahlung intensities has been investigated. The method is independent of detector-efficiency and maximum accelerating voltage. In order to test the method, experiments were performed which involved low-energy electrons incident on thick malachite, pyrite, and galena targets. The resultant thick-target bremsstrahlung was compared to bremsstrahlung produced using a standard target, and experimental effective atomic numbers were calculated using data from a previous study (in which the Z-dependence of thick-target bremsstrahlung was studied). Comparisons of the results to theoretical values suggest that the method has potential for implementation in energy-dispersive X-ray spectroscopy systems.

Deer browse resources of the Atomic Energy Commission's Savannah River project area

Treesearch

William H. Moore

1967-01-01

A procedure developed in Georgia was used to inventory the browse resources of the Atomic Energy Commission's Savannah River Project Area near Aiken, South Carolina. Through this procedure, the forest land manager is supplied with relative carrying capacity data for deer . If silvical practices can be related to habitat quality and quantity, he can adjust...

Sex differences in macronutrient intake and adherence to dietary recommendations: findings from the UK Biobank.

PubMed

Bennett, Elizabeth; Peters, Sanne A E; Woodward, Mark

2018-04-24

To characterise sex differences in macronutrient intakes and adherence to dietary recommendations in the UK Biobank population. Cross-sectional population-based study. UK Biobank Resource. 210 106 (52.5% women) individuals with data on dietary behaviour. Women-to-men mean differences in nutrient intake in grams and as a percentage of energy and women-to-men ORs in non-adherence, adjusting for age, socioeconomic status and ethnicity. There were sex differences in energy intake and distribution. Men had greater intakes of energy and were less likely to have energy intakes above the estimated average requirement compared with women. Small, but significant, sex differences were found in the intakes of all macronutrients. For all macronutrients, men had greater absolute intakes while women had greater intakes as a percentage of energy. Women were more likely to have intakes that exceeded recommendations for total fat, saturated fat and total sugar. Men were less likely to achieve the minimum recommended intakes for protein, polyunsaturated fat and total carbohydrate. Over 95% of men and women were non-adherent to fibre recommendations. Sex differences in dietary intakes were moderated by age and to some extent by socioeconomic status. There are significant sex differences in adherence to dietary recommendations, particularly for sugar. However, given the increased focus on food groups and dietary patterns for nutritional policy, these differences alone may not be sufficient for policy and health promotion. Future studies that are able to explore the sex differences in intakes of different food groups that are risk factors for diet-related diseases are warranted to improve the current understanding of the differential impact of diet on health in women and men. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

A comparative assessment of waste incinerators in the UK.

PubMed

Nixon, J D; Wright, D G; Dey, P K; Ghosh, S K; Davies, P A

2013-11-01

The uptake in Europe of Energy from Waste (EfW) incinerator plants has increased rapidly in recent years. In the UK, 25 municipal waste incinerators with energy recovery are now in operation; however, their waste supply chains and business practices vary significantly. With over a hundred more plant developments being considered it is important to establish best business practices for ensuring efficient environmental and operational performance. By reviewing the 25 plants we identify four suitable case study plants to compare technologies (moving grate, fluidised bed and rotary kiln), plant economics and operations. Using data collected from annual reports and through interviews and site visits we provide recommendations for improving the supply chain for waste incinerators and highlight the current issues and challenges faced by the industry. We find that plants using moving grate have a high availability of 87-92%. However, compared to the fluidised bed and rotary kiln, quantities of bottom ash and emissions of hydrogen chloride and carbon monoxide are high. The uptake of integrated recycling practices, combined heat and power, and post incineration non-ferrous metal collections needs to be increased among EfW incinerators in the UK. We conclude that one of the major difficulties encountered by waste facilities is the appropriate selection of technology, capacity, site, waste suppliers and heat consumers. This study will be of particular value to EfW plant developers, government authorities and researchers working within the sector of waste management. Copyright © 2013 Elsevier Ltd. All rights reserved.

Superradiators created atom by atom

NASA Astrophysics Data System (ADS)

Meschede, Dieter

2018-02-01

High radiation rates are usually associated with macroscopic lasers. Laser radiation is “coherent”—its amplitude and phase are well-defined—but its generation requires energy inputs to overcome loss. Excited atoms spontaneously emit in a random and incoherent fashion, and for N such atoms, the emission rate simply increases as N. However, if these atoms are in close proximity and coherently coupled by a radiation field, this microscopic ensemble acts as a single emitter whose emission rate increases as N2 and becomes “superradiant,” to use Dicke's terminology (1). On page 662 of this issue, Kim et al. (2) show the buildup of coherent light fields through collective emission from atomic radiators injected one by one into a resonator field. There is only one atom ever in the cavity, but the emission is still collective and superradiant. These results suggest another route toward thresholdless lasing.

Bibliography of atomic and molecular processes. Volume 1, 1978-1981

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barnett, C.F.; Crandall, D.H.; Farmer, B.J.

1982-10-01

This annotated bibliography lists 10,676 works on atomic and molecular processes reported in publications dated 1978-1981. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the county of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactantsmore » within each subcategory.« less

Ripple formation on atomically flat cleaved Si surface with roughness of 0.038 nm rms by low-energy Ar{sup 1+} ion bombardment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pahlovy, Shahjada A.; Mahmud, S. F.; Yanagimoto, K.

The authors have conducted research regarding ripple formation on an atomically flat cleaved Si surface by low-energy Ar{sup +} ion bombardment. The cleaved atomically flat and smooth plane of a Si wafer was obtained by cutting vertically against the orientation of a Si (100) wafer. Next, the cleaved surface was sputtered by a 1 keV Ar{sup +} ion beam at ion-incidence angles of 0 deg., 60 deg., 70 deg., and 80 deg. The results confirm the successful ripple formation at ion-incidence angles of 60 deg. - 80 deg. and that the wavelength of the ripples increases with the increase ofmore » the ion-incidence angle, as well as the inverse of ion doses. The direction of the ripple also changes from perpendicular to parallel to the projection of the ion-beam direction along the surface with the increasing ion-incidence angle. The authors have also observed the dose effects on surface roughness of cleaved Si surface at the ion-incidence angle of 60 deg., where the surface roughness increases with the increased ion dose. Finally, to understand the roughening mechanism, the authors studied the scaling behavior, measured the roughness exponent {alpha}, and compared the evolution of scaling regimes with Cuerno's one-dimensional simulation results.« less

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

PubMed Central

Maxwell, Peter I.

2017-01-01

Accurate description of the intrinsic preferences of amino acids is important to consider when developing a biomolecular force field. In this study, we use a modern energy partitioning approach called Interacting Quantum Atoms to inspect the cause of the φ and ψ torsional preferences of three dipeptides (Gly, Val, and Ile). Repeating energy trends at each of the molecular, functional group, and atomic levels are observed across both (1) the three amino acids and (2) the φ/ψ scans in Ramachandran plots. At the molecular level, it is surprisingly electrostatic destabilization that causes the high‐energy regions in the Ramachandran plot, not molecular steric hindrance (related to the intra‐atomic energy). At the functional group and atomic levels, the importance of key peptide atoms (Oi –1, Ci, Ni, Ni +1) and some sidechain hydrogen atoms (Hγ) are identified as responsible for the destabilization seen in the energetically disfavored Ramachandran regions. Consistently, the Oi –1 atoms are particularly important for the explanation of dipeptide intrinsic behavior, where electrostatic and steric destabilization unusually complement one another. The findings suggest that, at least for these dipeptides, it is the peptide group atoms that dominate the intrinsic behavior, more so than the sidechain atoms. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:28841241

Addressing the knowledge gap: sexual violence and harassment in the UK Armed Forces.

PubMed

Godier, Lauren R; Fossey, M

2017-09-06

Despite media interest in alleged sexual violence and harassment in the UK military, there remains a paucity of UK-based peer-reviewed research in this area. Ministry of Defence and service-specific reports support the suggestion that UK service personnel may be at risk of experiencing sexual harassment. These reports however highlight a reluctance by service personnel to report sexual harassment through official channels. In this article, we discuss the paucity of UK-based research pertaining to the prevalence and impact of sexual harassment in the military, explore potential reasons for this gap in knowledge and outline future directions and priorities for academic research. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

Atomic Particle Detection, Understanding the Atom Series.

ERIC Educational Resources Information Center

Hellman, Hal

This booklet is one of the booklets in the "Understanding the Atom Series" published by the U. S. Atomic Energy Commission for high school science teachers and their students. The instruments used to detect both particles and electromagnetic radiation that emerge from the nucleus are described. The counters reviewed include ionization chambers,…

Magnetizabilities of relativistic hydrogenlike atoms in some arbitrary discrete energy eigenstates

NASA Astrophysics Data System (ADS)

Stefańska, Patrycja

2016-03-01

We present the results of numerical calculations of magnetizability (χ) of the relativistic one-electron atoms with a pointlike, spinless and motionless nuclei of charge Ze. Exploiting the analytical formula for χ recently derived by us Stefańska (2015), valid for an arbitrary discrete energy eigenstate, we have found the values of the magnetizability for the ground state and for the first and the second set of excited states (i.e.: 2s1/2, 2p1/2, 2p3/2, 3s1/2, 3p1/2, 3p3/2, 3d3/2, and 3d5/2) of the Dirac one-electron atom. The results for ions with the atomic number 1 ⩽ Z ⩽ 137 are given in 14 tables. The comparison of the numerical values of magnetizabilities for the ground state and for each state belonging to the first set of excited states of selected hydrogenlike ions, obtained with the use of two different values of the fine-structure constant, i.e.: α-1 = 137.035 999 139 (CODATA 2014) and α-1 = 137.035 999 074 (CODATA 2010), is also presented.

Finding concealed high atomic numbered materials hidden in cargo containers using dual-energy high-energy x-rays from a linear accelerator with the unique signature from photofission

NASA Astrophysics Data System (ADS)

Clayton, James E.; Bjorkholm, Paul

2006-05-01

The Dual Energy X-ray technique employs two X-ray projection images of an object with X-ray energy spectra at a low X-ray energy and a high X-ray energy. The two energies are both high enough to penetrate all cargoes. The endpoint energies for low and high will be approximately 5-6 MeV and 8-9.5 MeV respectively. These energies are chosen such that pair production is the dominant energy loss mechanism for the high energy mode. By defining the ratio of the transmitted X-ray photon R = T high/T low it can be shown that there is a difference in the ratio that will permit the detection of materials that are significantly higher in atomic number than the low to mid atomic numbered elements that normally appear in the stream of commerce. This difference can be used to assist in the automatic detection of high atomic numbered materials. These materials might be a WMD or dirty bomb. When coupled with detectors that can observe the delayed signature of photon induced fission a confirmation of a WMD may be made. The use of the delayed photons and neutrons from Photofission can confirm the presence of Special Nuclear Materials (SNM). The energy required to induce fission in SNM by a photon is approximately 6 MeV with the maximum fission production rate from X-ray photons in the energy range of 12-15 MeV.

Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ranasinghe, Duminda S.; Frisch, Michael J.; Petersson, George A., E-mail: gpetersson@wesleyan.edu

2015-12-07

We have established benchmark core-core, core-valence, and valence-valence absolute coupled-cluster single double (triple) correlation energies (±0.1%) for 210 species covering the first- and second-rows of the periodic table. These species provide 194 energy differences (±0.03 mE{sub h}) including ionization potentials, electron affinities, and total atomization energies. These results can be used for calibration of less expensive methodologies for practical routine determination of core-core and core-valence correlation energies.

Development of integrated radioactive waste packaging and conditioning solutions in the UK

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sibley, Peter; Butter, Kevin; Zimmerman, Ian

2013-07-01

In order to offer a more cost effective, safer and efficient Intermediate Level Waste (ILW) management service, EnergySolutions EU Ltd. and Gesellschaft fur Nuklear-Service mbH (GNS) have been engaged in the development of integrated radioactive waste retrieval, packaging and conditioning solutions in the UK. Recognising the challenges surrounding regulatory endorsement and on-site implementation in particular, this has resulted in an alternative approach to meeting customer, safety regulator and disposability requirements. By working closely with waste producers and the organisation(s) responsible for endorsing radioactive waste management operations in the UK, our proposed solutions are now being implemented. By combining GNS' off-the-shelf,more » proven Ductile Cast Iron Containers (DCICs) and water removal technologies, with EnergySolutions EU Ltd.'s experience and expertise in waste retrieval, safety case development and disposability submissions, a fully integrated service offering has been developed. This has involved significant effort to overcome technical challenges such as onsite equipment deployment, active commissioning, conditioning success criteria and disposability acceptance. Our experience in developing such integrated solutions has highlighted the importance of working in collaboration with all parties to achieve a successful and viable outcome. Ultimately, the goal is to ensure reliable, safe and effective delivery of waste management solutions. (authors)« less

First FAMU observation of muon transfer from μp atoms to higher-Z elements

NASA Astrophysics Data System (ADS)

Mocchiutti, E.; Bonvicini, V.; Carbone, R.; Danailov, M.; Furlanetto, E.; Gadedjisso-Tossou, K. S.; Guffanti, D.; Pizzolotto, C.; Rachevski, A.; Stoychev, L.; Vallazza, E.; Zampa, G.; Niemela, J.; Ishida, K.; Adamczak, A.; Baccolo, G.; Benocci, R.; Bertoni, R.; Bonesini, M.; Chignoli, F.; Clemenza, M.; Curioni, A.; Maggi, V.; Mazza, R.; Moretti, M.; Nastasi, M.; Previtali, E.; Bakalov, D.; Danev, P.; Stoilov, M.; Baldazzi, G.; Campana, G.; D'Antone, I.; Furini, M.; Fuschino, F.; Labanti, C.; Margotti, A.; Meneghini, S.; Morgante, G.; Rignanese, L. P.; Rossi, P. L.; Zuffa, M.; Cervi, T.; De Bari, A.; Menegolli, A.; De Vecchi, C.; Nardò, R.; Rossella, M.; Tomaselli, A.; Colace, L.; De Vincenzi, M.; Iaciofano, A.; Somma, F.; Tortora, L.; Ramponi, R.; Vacchi, A.

2018-02-01

The FAMU experiment aims to accurately measure the hyperfine splitting of the ground state of the muonic hydrogen atom. A measurement of the transfer rate of muons from hydrogen to heavier gases is necessary for this purpose. In June 2014, within a preliminary experiment, a pressurized gas-target was exposed to the pulsed low-energy muon beam at the RIKEN RAL muon facility (Rutherford Appleton Laboratory, U.K.). The main goal of the test was the characterization of both the noise induced by the pulsed beam and the X-ray detectors. The apparatus, to some extent rudimental, has served admirably to this task. Technical results have been published that prove the validity of the choices made and pave the way for the next steps. This paper presents the results of physical relevance of measurements of the muon transfer rate to carbon dioxide, oxygen, and argon from non-thermalized excited μp atoms. The analysis methodology and the approach to the systematics errors are useful for the subsequent study of the transfer rate as function of the kinetic energy of the μp currently under way.

Molybdenum and carbon atom and carbon cluster sputtering under low-energy noble gas plasma bombardment

NASA Astrophysics Data System (ADS)

Oyarzabal, Eider

Exit-angle resolved Mo atom sputtering yield under Xe ion bombardment and carbon atom and cluster (C2 and C3) sputtering yields under Xe, Kr, Ar, Ne and He ion bombardment from a plasma are measured for low incident energies (75--225 eV). An energy-resolved quadrupole mass spectrometer (QMS) is used to detect the fraction of un-scattered sputtered neutrals that become ionized in the plasma; the angular distribution is obtained by changing the angle between the target and the QMS aperture. A one-dimensional Monte Carlo code is used to simulate the interaction of the plasma and the sputtered particles between the sample and the QMS. The elastic scattering cross-sections of C, C2 and C3 with the different bombarding gas neutrals is obtained by varying the distance between the sample and the QMS and by performing a best fit of the simulation results to the experimental results. Because the results obtained with the QMS are relative, the Mo atom sputtering results are normalized to the existing data in the literature and the total sputtering yield for carbon (C+C 2+C3) for each bombarding gas is obtained from weight loss measurements. The absolute sputtering yield for C, C2 and C 3 is then calculated from the integration of the measured angular distribution, taking into account the scattering and ionization of the sputtered particles between the sample and the QMS. The angular sputtering distribution for Mo has a maximum at theta=60°, and this maximum becomes less pronounced as the incident ion energy increases. The results of the Monte Carlo TRIDYN code simulation for the angular distribution of Mo atoms sputtered by Xe bombardment are in agreement with the experiments. For carbon sputtering under-cosine angular distributions of the sputtered atoms and clusters for all the studied bombarding gases are also observed. The C, C2 and C3 sputtering yield data shows a clear decrease of the atom to cluster (C/C2 and C/C3) sputtering ratio as the incident ion mass increases

Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.

PubMed

Lara, A; Riquelme, M; Vöhringer-Martinez, E

2018-05-11

Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have also been used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study, atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in a vacuum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases, the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account, and when the energy needed to polarize the electron density of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogs. Comparison of the two partitioning methods, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS), revealed some deficiencies in the Hirshfeld-I method related to the unstable isolated anionic nitrogen pro-atom used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model

The Future of Atomic Energy

DOE R&D Accomplishments Database

Fermi, E.

1946-05-27

There is definitely a technical possibility that atomic power may gradually develop into one of the principal sources of useful power. If this expectation will prove correct, great advantages can be expected to come from the fact that the weight of the fuel is almost negligible. This feature may be particularly valuable for making power available to regions of difficult access and far from deposits of coal. It also may prove a great asset in mobile power units for example in a power plant for ship propulsion. On the negative side there are some technical limitations to be applicability of atomic power of which perhaps the most serious is the impossibility of constructing light power units; also there will be some peculiar difficulties in operating atomic plants, as for example the necessity of handling highly radioactive substances which will necessitate, at least for some considerable period, the use of specially skilled personnel for the operation. But the chief obstacle in the way of developing atomic power will be the difficulty of organizing a large scale industrial development in an internationally safe way. This presents actually problems much more difficult to solve than any of the technical developments that are necessary, It will require an unusual amount of statesmanship to balance properly the necessity of allaying the international suspicion that arises from withholding technical secrets against the obvious danger of dumping the details of the procedures for an extremely dangerous new method of warfare on a world that may not yet be prepared to renounce war. Furthermore, the proper balance should be found in the relatively short time that will elapse before the 'secrets' will naturally become open knowledge by rediscovery on part of the scientists and engineers of other countries.

Images of Atoms.

ERIC Educational Resources Information Center

Wright, Tony

2003-01-01

Recommends using a simple image, such as the fuzzy atom ball to help students develop a useful understanding of the molecular world. Explains that the image helps students easily grasp ideas about atoms and molecules and leads naturally to more advanced ideas of atomic structure, chemical bonding, and quantum physics. (Author/NB)

Prediction of In-Space Durability of Protected Polymers Based on Ground Laboratory Thermal Energy Atomic Oxygen

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; deGroh, Kim K.; Rutledge, Sharon; DiFilippo, Frank J.

1996-01-01

The probability of atomic oxygen reacting with polymeric materials is orders of magnitude lower at thermal energies (greater than O.1 eV) than at orbital impact energies (4.5 eV). As a result, absolute atomic oxygen fluxes at thermal energies must be orders of magnitude higher than orbital energy fluxes, to produce the same effective fluxes (or same oxidation rates) for polymers. These differences can cause highly pessimistic durability predictions for protected polymers and polymers which develop protective metal oxide surfaces as a result of oxidation if one does not make suitable calibrations. A comparison was conducted of undercut cavities below defect sites in protected polyimide Kapton samples flown on the Long Duration Exposure Facility (LDEF) with similar samples exposed in thermal energy oxygen plasma. The results of this comparison were used to quantify predicted material loss in space based on material loss in ground laboratory thermal energy plasma testing. A microindent hardness comparison of surface oxidation of a silicone flown on the Environmental Oxygen Interaction with Materials-III (EOIM-III) experiment with samples exposed in thermal energy plasmas was similarly used to calibrate the rate of oxidation of silicone in space relative to samples in thermal energy plasmas exposed to polyimide Kapton effective fluences.

Advances in atomic physics: Four decades of contribution of the Cairo University - Atomic Physics Group.

PubMed

El-Sherbini, Tharwat M

2015-09-01

In this review article, important developments in the field of atomic physics are highlighted and linked to research works the author was involved in himself as a leader of the Cairo University - Atomic Physics Group. Starting from the late 1960s - when the author first engaged in research - an overview is provided of the milestones in the fascinating landscape of atomic physics.

Demystifying Introductory Chemistry. Part 4: An Approach to Reaction Thermodynamics through Enthalpies, Entropies, and Free Energies of Atomization.

ERIC Educational Resources Information Center

Spencer, James N.; And Others

1996-01-01

Presents an alternative approach to teaching reaction thermodynamics in introductory chemistry courses using calculations of enthalpies, entropies, and free energies of atomization. Uses a consistent concept, that of decomposition of a compound to its gaseous atoms, to discuss not only thermodynamic parameters but also equilibrium and…

Tried and True: The Romance of the Atoms--Animated Atomic Attractions

ERIC Educational Resources Information Center

Hibbitt, Catherine

2010-01-01

Since the formation of atomic bonds is active, the authors sought a way of learning through drama or kinetic activity. To achieve this goal, they developed an activity called Romance of the Atoms. The activity requires students to use computer-animation technology to develop short cartoons that explain atomic classification and bonds. This…

Strategies to enhance waste minimization and energy conservation within organizations: a case study from the UK construction sector.

PubMed

Jones, Jo; Jackson, Janet; Tudor, Terry; Bates, Margaret

2012-09-01

Strategies for enhancing environmental management are a key focus for the government in the UK. Using a manufacturing company from the construction sector as a case study, this paper evaluates selected interventionist techniques, including environmental teams, awareness raising and staff training to improve environmental performance. The study employed a range of methods including questionnaire surveys and audits of energy consumption and generation of waste to examine the outcomes of the selected techniques. The results suggest that initially environmental management was not a focus for either the employees or the company. However, as a result of employing the techniques, the company was able to reduce energy consumption, increase recycling rates and achieve costs savings in excess of £132,000.

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

NASA Astrophysics Data System (ADS)

Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

2017-12-01

The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

Excitation and charge transfer in low-energy hydrogen atom collisions with neutral iron

NASA Astrophysics Data System (ADS)

Barklem, P. S.

2018-05-01

Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a previously presented method based on an asymptotic two-electron linear combination of atomic orbitals model of ionic-covalent interactions in the neutral atom-hydrogen-atom system, together with the multi-channel Landau-Zener model. An extensive calculation including 166 covalent states and 25 ionic states is presented and rate coefficients are calculated for temperatures in the range 1000-20 000 K. The largest rates are found for charge transfer processes to and from two clusters of states around 6.3 and 6.6 eV excitation, corresponding in both cases to active 4d and 5p electrons undergoing transfer. Excitation and de-excitation processes among these two sets of states are also significant. Full Tables and rate coefficient data are only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/612/A90

10 CFR 8.2 - Interpretation of Price-Anderson Act, section 170 of the Atomic Energy Act of 1954.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 1 2012-01-01 2012-01-01 false Interpretation of Price-Anderson Act, section 170 of the Atomic Energy Act of 1954. 8.2 Section 8.2 Energy NUCLEAR REGULATORY COMMISSION INTERPRETATIONS § 8.2... in Nuclear Energy 75 (1959). In the testimony before the Joint Committee last year, Professor Samuel...

10 CFR 8.2 - Interpretation of Price-Anderson Act, section 170 of the Atomic Energy Act of 1954.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 1 2011-01-01 2011-01-01 false Interpretation of Price-Anderson Act, section 170 of the Atomic Energy Act of 1954. 8.2 Section 8.2 Energy NUCLEAR REGULATORY COMMISSION INTERPRETATIONS § 8.2... in Nuclear Energy 75 (1959). In the testimony before the Joint Committee last year, Professor Samuel...

Ion-neutral chemistry at ultralow energies:Dynamics of reactive collisions between laser-cooled Ca+ or Ba+ ions and Rb atoms in an ion-atom hybrid trap

NASA Astrophysics Data System (ADS)

Dulieu, O.; Hall, F. H. J.; Eberle, P.; Hegi, G.; Raoult, M.; Aymar, M.; Willitsch, S.

2013-05-01

Cold chemical reactions between laser-cooled Ca+ or Ba+ ions and Rb atoms were studied in an ion-atom hybrid trap. Reaction rate constants were determined in the collision energy range Ecoll /kB = 20 mK-20 K. Product branching ratios were studied using resonant-excitation mass spectrometry. The dynamics of the reactive processes including the radiative formation of CaRb+ and BaRb+ molecular ions has been analyzed using accurate potential energy curves and quantum-scattering calculations for the radiative channels. It is shown that the energy dependence of the reaction rates is governed by long-range interactions, while its magnitude is determined by short-range non-adiabatic and radiative couplings. The quantum character of the collisions is predicted to manifest itself in the occurrence of narrow shape resonances at well-defined collision energies. The present results highlight both universal and system-specific phenomena in cold ion-neutral collisions. This work was supported by the Swiss National Science Foundation and the COST Action ''Ion Traps for Tomorrow's Applications''.

Customer privacy on UK healthcare websites.

PubMed

Mundy, Darren P

2006-09-01

Privacy has been and continues to be one of the key challenges of an age devoted to the accumulation, processing, and mining of electronic information. In particular, privacy of healthcare-related information is seen as a key issue as health organizations move towards the electronic provision of services. The aim of the research detailed in this paper has been to analyse privacy policies on popular UK healthcare-related websites to determine the extent to which consumer privacy is protected. The author has combined approaches (such as approaches focused on usability, policy content, and policy quality) used in studies by other researchers on e-commerce and US healthcare websites to provide a comprehensive analysis of UK healthcare privacy policies. The author identifies a wide range of issues related to the protection of consumer privacy through his research analysis using quantitative results. The main outcomes from the author's research are that only 61% of healthcare-related websites in their sample group posted privacy policies. In addition, most of the posted privacy policies had poor readability standards and included a variety of privacy vulnerability statements. Overall, the author's findings represent significant current issues in relation to healthcare information protection on the Internet. The hope is that raising awareness of these results will drive forward changes in the industry, similar to those experienced with information quality.

Lasers, Cold Atoms and Atomic Clocks: Realizing the Second Today

NASA Astrophysics Data System (ADS)

Calonico, Davide

2013-09-01

The time is the physical quantity that mankind could measure with the best accuracy, thanks to the properties of the atomic physics, as the present definition of time is based on atomic energy transitions. This short review gives some basic information on the heart of the measurement of time in the contemporary world, i.e. the atomic clocks, and some trends related.

Application of hybrid life cycle approaches to emerging energy technologies--the case of wind power in the UK.

PubMed

Wiedmann, Thomas O; Suh, Sangwon; Feng, Kuishuang; Lenzen, Manfred; Acquaye, Adolf; Scott, Kate; Barrett, John R

2011-07-01

Future energy technologies will be key for a successful reduction of man-made greenhouse gas emissions. With demand for electricity projected to increase significantly in the future, climate policy goals of limiting the effects of global atmospheric warming can only be achieved if power generation processes are profoundly decarbonized. Energy models, however, have ignored the fact that upstream emissions are associated with any energy technology. In this work we explore methodological options for hybrid life cycle assessment (hybrid LCA) to account for the indirect greenhouse gas (GHG) emissions of energy technologies using wind power generation in the UK as a case study. We develop and compare two different approaches using a multiregion input-output modeling framework - Input-Output-based Hybrid LCA and Integrated Hybrid LCA. The latter utilizes the full-sized Ecoinvent process database. We discuss significance and reliability of the results and suggest ways to improve the accuracy of the calculations. The comparison of hybrid LCA methodologies provides valuable insight into the availability and robustness of approaches for informing energy and environmental policy.

Atomic-scale sensing of the magnetic dipolar field from single atoms

NASA Astrophysics Data System (ADS)

Choi, Taeyoung; Paul, William; Rolf-Pissarczyk, Steffen; MacDonald, Andrew J.; Natterer, Fabian D.; Yang, Kai; Willke, Philip; Lutz, Christopher P.; Heinrich, Andreas J.

2017-05-01

Spin resonance provides the high-energy resolution needed to determine biological and material structures by sensing weak magnetic interactions. In recent years, there have been notable achievements in detecting and coherently controlling individual atomic-scale spin centres for sensitive local magnetometry. However, positioning the spin sensor and characterizing spin-spin interactions with sub-nanometre precision have remained outstanding challenges. Here, we use individual Fe atoms as an electron spin resonance (ESR) sensor in a scanning tunnelling microscope to measure the magnetic field emanating from nearby spins with atomic-scale precision. On artificially built assemblies of magnetic atoms (Fe and Co) on a magnesium oxide surface, we measure that the interaction energy between the ESR sensor and an adatom shows an inverse-cube distance dependence (r-3.01±0.04). This demonstrates that the atoms are predominantly coupled by the magnetic dipole-dipole interaction, which, according to our observations, dominates for atom separations greater than 1 nm. This dipolar sensor can determine the magnetic moments of individual adatoms with high accuracy. The achieved atomic-scale spatial resolution in remote sensing of spins may ultimately allow the structural imaging of individual magnetic molecules, nanostructures and spin-labelled biomolecules.

Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate.

PubMed

Ordon, Piotr; Komorowski, Ludwik; Jedrzejewski, Mateusz

2017-10-07

Theoretical justification has been provided to the method for monitoring the sequence of chemical bonds' rearrangement along a reaction path, by tracing the evolution of the diagonal elements of the Hessian matrix. Relations between the divergences of Hellman-Feynman forces and the energy and electron density derivatives have been demonstrated. By the proof presented on the grounds of the conceptual density functional theory formalism, the spectral amplitude observed on the atomic fragility spectra [L. Komorowski et al., Phys. Chem. Chem. Phys. 18, 32658 (2016)] reflects selectively the electron density modifications in bonds of an atom. In fact the spectral peaks for an atom reveal changes of the electron density occurring with bonds creation, breaking, or varying with the reaction progress.

Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate

NASA Astrophysics Data System (ADS)

Ordon, Piotr; Komorowski, Ludwik; Jedrzejewski, Mateusz

2017-10-01

Theoretical justification has been provided to the method for monitoring the sequence of chemical bonds' rearrangement along a reaction path, by tracing the evolution of the diagonal elements of the Hessian matrix. Relations between the divergences of Hellman-Feynman forces and the energy and electron density derivatives have been demonstrated. By the proof presented on the grounds of the conceptual density functional theory formalism, the spectral amplitude observed on the atomic fragility spectra [L. Komorowski et al., Phys. Chem. Chem. Phys. 18, 32658 (2016)] reflects selectively the electron density modifications in bonds of an atom. In fact the spectral peaks for an atom reveal changes of the electron density occurring with bonds creation, breaking, or varying with the reaction progress.

Electronic torsional sound in linear atomic chains: Chemical energy transport at 1000 km/s

NASA Astrophysics Data System (ADS)

Kurnosov, Arkady A.; Rubtsov, Igor V.; Maksymov, Andrii O.; Burin, Alexander L.

2016-07-01

We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so that they can participate only in the transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to the atomic mass. For the same reason, the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Theory predictions are consistent with the time-dependent density functional theory calculations. Molecular systems for experimental evaluation of the predictions are proposed.

Education and Training in Psychiatry in the U.K.

ERIC Educational Resources Information Center

Carney, Stuart; Bhugra, Dinesh K.

2013-01-01

Background/Objective: Recent training and education changes have raised important issues in delivery of psychiatric education at all levels. In this article, the authors describe the current status of mental health education in the training of all doctors and postgraduate training and education in psychiatry in the U.K. Method: The authors explore…

Sunday Opening in UK Public Libraries

ERIC Educational Resources Information Center

Moore, Chris; Creaser, Claire

2010-01-01

This paper presents a summary of the first survey of public library authorities in the UK to explore Sunday opening, undertaken in 2007 as part of the Clore Leadership Programme. It provides a snapshot of Sunday opening practice, set against a context of societal, economic, and policy developments, and examines whether Sunday opening furthers the…

Lower bounds to energies for cusped-gaussian wavefunctions. [hydrogen atom ground state

NASA Technical Reports Server (NTRS)

Eaves, J. O.; Walsh, B. C.; Steiner, E.

1974-01-01

Calculations for the ground states of H, He, and Be, conducted by Steiner and Sykes (1972), show that the inclusion of a very small number of cusp functions can lead to a substantial enhancement of the quality of the Gaussian basis used in molecular wavefunction computations. The properties of the cusped-Gaussian basis are investigated by a calculation of lower bounds concerning the ground state energy of the hydrogen atom.

Interactions and low-energy collisions between an alkali ion and an alkali atom of a different nucleus

NASA Astrophysics Data System (ADS)

Rakshit, Arpita; Ghanmi, Chedli; Berriche, Hamid; Deb, Bimalendu

2016-05-01

We study theoretically interaction potentials and low-energy collisions between different alkali atoms and alkali ions. Specifically, we consider systems such as X + {{{Y}}}+, where X({{{Y}}}+) is either Li(Cs+) or Cs(Li+), Na(Cs+) or Cs(Na+) and Li(Rb+) or Rb(Li+). We calculate the molecular potentials of the ground and first two excited states of these three systems using a pseudopotential method and compare our results with those obtained by others. We derive ground-state scattering wave functions and analyze the cold collisional properties of these systems for a wide range of energies. We find that, in order to get convergent results for the total scattering cross sections for energies of the order 1 K, one needs to take into account at least 60 partial waves. The low-energy scattering properties calculated in this paper may serve as a precursor for experimental exploration of quantum collisions between an alkali atom and an alkali ion of a different nucleus.

Mars Energy Spectrum studies from Assimilated MCS data using the UK MGCM

NASA Astrophysics Data System (ADS)

Valeanu, Alexandru; Read, Peter; Wang, Yixiong; Lewis, Stephen; Montabone, Luca; Tabataba-Vakili, Fachreddin

2015-04-01

Introduction The energy spectrum (ES) analysis is a renowned tool for understanding the driving mechanisms behind atmospheric turbulence (Lindborg, 1998). We aim to investigate whether energy and enstrophy inertial ranges exist in the kinetic energy spectrum (KES), and to quantify the corresponding cascades (with their ranges), and relationship with the atmospheric forcing and energy dissipation scales. The calculation of the ES from observational data is known to be highly non-trivial due to the lack of global coverage in space and time. Gage and Nastrom (1984) were the first to overcome this problem for Earth but this has not so far been attempted for Mars. Our approach is to take the sparse observational data and assimilate it using a global numerical model. We present preliminary results using the Mars Climate Sounder (MCS) retrievals and the LMD-UK Mars GCM (MGCM). This was pioneered by Lewis and Read (1999). Methodology The equations we used to calculate the Eddy and Zonal Mean kinetic energies are derived from total KES formula presented in Lindborg and Augier (2013). Hence, adding the two spectra together, we obtain the full KES spectrum as presented in their paper. For the Available Potential Energy Spectrum (APES), we have used a preliminary simplified version of the approach presented in Lindborg and Augier (2013). The Energy Spectra To date we have assimilated the MCS data at the resolution of T31 (triangular truncation), hence the ES only spans up to total wavenumber 31. This encompasses a portion of the energy inertial range, which might be expected to manifest the -3 exponential law by analogy with the Earth (Gage & Nastrom, 1984). Features: - velocities and corresponding KEs are higher with increasing height compared to Earth, - "-3" slope is restricted to ~30 km altitude, suggesting an early departure from the enstrophy inertial range, - boundary layer velocities are similar to Earth References 1. Gage and Nastrom, A Climatology of Atmospheric

X-alpha calculation of transition energies in multiply ionized atoms

NASA Technical Reports Server (NTRS)

Ringers, D. A.; Chen, M. H.

1974-01-01

It is shown that the accuracy of calculations can be improved if appropriate (different) values of alpha are used for each configuration. Alternatively, the Slater Transition state can be used, wherein a total energy difference is related to a difference in single electron eigenvalues. By a series expansion, the value of alpha for an excited configuration can be related to its value for the ground state configuration. The terms Delta alpha (delta Epsilon/delta alpha) exhibit a similar dependence on atomic number as the ground state values of alpha. Results of sample calculations are reported and compared with experiment.

Impacts of marine renewable energy scheme operation on the eutrophication potential of the Severn Estuary, UK

NASA Astrophysics Data System (ADS)

Kadiri, Margaret; Kay, David; Ahmadian, Reza; Bockelmann-Evans, Bettina; Falconer, Roger; Bray, Michaela

2013-04-01

In recent years there has being growing global interest in the generation of electricity from renewable resources. Amongst these, marine energy resource is now being considered to form a significant part of the energy mix, with plans for the implementation of several marine renewable energy schemes such as barrages and tidal stream turbines around the UK in the near future. Although marine energy presents a great potential for future electricity generation, there are major concerns over its potential impacts, particularly barrages, on the hydro-environment. Previous studies have shown that a barrage could significantly alter the hydrodynamic regime and tidal flow characteristics of an estuary, with changes to sediment transport (Kadiri et al., 2012). However, changes to nutrients have been overlooked to date. Hence, considerable uncertainty remains as to how a barrage would affect the trophic status of an estuary. This is particularly important because eutrophication can lead to algal toxin production and increased mortality of aquatic invertebrates and fish populations. Therefore, this study examines the impacts of the two different modes of operation of a barrage (i.e. ebb generation and flood-ebb generation) on the eutrophication potential of the Severn Estuary using a simplified model developed by the UK's Comprehensive Studies Task Team (CSTT). The model uses a set of equations and site-specific input data to predict equilibrium dissolved nutrient concentrations, phytoplankton biomass, light-controlled phytoplankton growth rate and primary production which are compared against CSTT set standards for assessing the eutrophic status of estuaries and coastal waters. The estuary volume and tidal flushing time under the two operating modes were estimated using a hydrodynamic model and field surveys were conducted to obtain dissolved nitrate and phosphate concentrations which served as input data. The predicted equilibrium dissolved nitrate and phosphate

Atomic Spectral Methods for Ab Initio Molecular Electronic Energy Surfaces: Transitioning From Small-Molecule to Biomolecular-Suitable Approaches.

PubMed

Mills, Jeffrey D; Ben-Nun, Michal; Rollin, Kyle; Bromley, Michael W J; Li, Jiabo; Hinde, Robert J; Winstead, Carl L; Sheehy, Jeffrey A; Boatz, Jerry A; Langhoff, Peter W

2016-08-25

Continuing attention has addressed incorportation of the electronically dynamical attributes of biomolecules in the largely static first-generation molecular-mechanical force fields commonly employed in molecular-dynamics simulations. We describe here a universal quantum-mechanical approach to calculations of the electronic energy surfaces of both small molecules and large aggregates on a common basis which can include such electronic attributes, and which also seems well-suited to adaptation in ab initio molecular-dynamics applications. In contrast to the more familiar orbital-product-based methodologies employed in traditional small-molecule computational quantum chemistry, the present approach is based on an "ex-post-facto" method in which Hamiltonian matrices are evaluated prior to wave function antisymmetrization, implemented here in the support of a Hilbert space of orthonormal products of many-electron atomic spectral eigenstates familiar from the van der Waals theory of long-range interactions. The general theory in its various forms incorporates the early semiempirical atoms- and diatomics-in-molecules approaches of Moffitt, Ellison, Tully, Kuntz, and others in a comprehensive mathematical setting, and generalizes the developments of Eisenschitz, London, Claverie, and others addressing electron permutation symmetry adaptation issues, completing these early attempts to treat van der Waals and chemical forces on a common basis. Exact expressions are obtained for molecular Hamiltonian matrices and for associated energy eigenvalues as sums of separate atomic and interaction-energy terms, similar in this respect to the forms of classical force fields. The latter representation is seen to also provide a long-missing general definition of the energies of individual atoms and of their interactions within molecules and matter free from subjective additional constraints. A computer code suite is described for calculations of the many-electron atomic eigenspectra and

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

DOE PAGES

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

2017-11-20

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Advertising the atom: federal promotion of nuclear power, 1953-1984

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, M.

The public relations strategies of the Atomic Energy Commission (AEC) and the nuclear power industry reveal both public and official perceptions of nuclear power and the social uses of technology in general during the first 15 years after passage of the Atomic Energy Act of 1954. The relation between nuclear promotion and regulation also helps explain the environmental crisis of the 1969-1984 years. Project Plowshare coincides roughly with the early promotional years, and provides a case study of the relation of regulatory standards to promotion in AEC policymaking. The author examines the environmentalists challenge to nuclear power that emerged inmore » 1969 alongside government and industry response. He concludes with an assessment of the present state of federal nuclear power policy and of the nuclear power industry.« less

Biological consequences of nanoscale energy deposition near irradiated heavy atom nanoparticles

PubMed Central

McMahon, Stephen J.; Hyland, Wendy B.; Muir, Mark F.; Coulter, Jonathan A.; Jain, Suneil; Butterworth, Karl T.; Schettino, Giuseppe; Dickson, Glenn R.; Hounsell, Alan R.; O'Sullivan, Joe M.; Prise, Kevin M.; Hirst, David G.; Currell, Fred J.

2011-01-01

Gold nanoparticles (GNPs) are being proposed as contrast agents to enhance X-ray imaging and radiotherapy, seeking to take advantage of the increased X-ray absorption of gold compared to soft tissue. However, there is a great discrepancy between physically predicted increases in X-ray energy deposition and experimentally observed increases in cell killing. In this work, we present the first calculations which take into account the structure of energy deposition in the nanoscale vicinity of GNPs and relate this to biological outcomes, and show for the first time good agreement with experimentally observed cell killing by the combination of X-rays and GNPs. These results are not only relevant to radiotherapy, but also have implications for applications of heavy atom nanoparticles in biological settings or where human exposure is possible because the localised energy deposition high-lighted by these results may cause complex DNA damage, leading to mutation and carcinogenesis. PMID:22355537

Assessment of Land and Water Resource Implications of the UK 2050 Carbon Plan

NASA Astrophysics Data System (ADS)

Konadu, D. D.; Sobral Mourao, Z.; Skelton, S.; Lupton, R.

2015-12-01

The UK Carbon Plan presents four low-carbon energy system pathways that achieves 80% GHG emission targets by 2050, stipulated in the UK Climate Change Act (2008). However, some of the energy technologies prescribed under these pathways are land and water intensive; but would the increase demand for land and water under these pathways lead to increased competition and stress on agricultural land, and water resources in the UK? To answer the above question, this study uses an integrated modelling approach, ForeseerTM, which characterises the interdependencies and evaluates the land and water requirement for the pathways, based on scenarios of power plant location, and the energy crop yield projections. The outcome is compared with sustainable limits of resource appropriation to assess potential stresses and competition for water and land by other sectors of the economy. The results show the Carbon Plan pathways have low overall impacts on UK water resources, but agricultural land use and food production could be significantly impacted. The impact on agricultural land use is shown to be mainly driven by projections for transport decarbonisation via indigenously sourced biofuels. On the other hand, the impact on water resources is mainly associated with increased inland thermal electricity generation capacity, which would compete with other industrial and public water demands. The results highlight the need for a critical appraisal of UK's long term low-carbon energy system planning, in particular bioenergy sourcing strategy, and the siting of thermal power generation in order to avert potential resource stress and competition.

Above-threshold scattering about a Feshbach resonance for ultracold atoms in an optical collider.

PubMed

Horvath, Milena S J; Thomas, Ryan; Tiesinga, Eite; Deb, Amita B; Kjærgaard, Niels

2017-09-06

Ultracold atomic gases have realized numerous paradigms of condensed matter physics, where control over interactions has crucially been afforded by tunable Feshbach resonances. So far, the characterization of these Feshbach resonances has almost exclusively relied on experiments in the threshold regime near zero energy. Here, we use a laser-based collider to probe a narrow magnetic Feshbach resonance of rubidium above threshold. By measuring the overall atomic loss from colliding clouds as a function of magnetic field, we track the energy-dependent resonance position. At higher energy, our collider scheme broadens the loss feature, making the identification of the narrow resonance challenging. However, we observe that the collisions give rise to shifts in the center-of-mass positions of outgoing clouds. The shifts cross zero at the resonance and this allows us to accurately determine its location well above threshold. Our inferred resonance positions are in excellent agreement with theory.Studies on energy-dependent scattering of ultracold atoms were previously carried out near zero collision energies. Here, the authors observe a magnetic Feshbach resonance in ultracold Rb collisions for above-threshold energies and their method can also be used to detect higher partial wave resonances.

Development of a force sensor using atom interferometry to constrain theories on dark matter and dark energy

NASA Astrophysics Data System (ADS)

Schlupf, Chandler; Niederriter, Robert; Bohr, Eliot; Khamis, Sami; Park, Youna; Szwed, Erik; Hamilton, Paul

2017-04-01

Atom interferometry has been used in many precision measurements such as Newton's gravitational constant, the fine structure constant, and tests of the equivalence principle. We will perform atom interferometry in an optical lattice to measure the force felt by an atom due to a test mass in search of new forces suggested by dark matter and dark energy theories. We will be developing a new apparatus using laser-cooled ytterbium to continuously measure this force by observing their Bloch oscillations. Interfering atoms in an optical lattice allows continuous measurements in a small volume over a long period of time, enabling our device to be sensitive to time-varying forces while minimizing vibrational noise. We present the details of this experiment and the progress on it thus far.

MCNP6.1 simulations for low-energy atomic relaxation: Code-to-code comparison with GATEv7.2, PENELOPE2014, and EGSnrc

NASA Astrophysics Data System (ADS)

Jung, Seongmoon; Sung, Wonmo; Lee, Jaegi; Ye, Sung-Joon

2018-01-01

Emerging radiological applications of gold nanoparticles demand low-energy electron/photon transport calculations including details of an atomic relaxation process. Recently, MCNP® version 6.1 (MCNP6.1) has been released with extended cross-sections for low-energy electron/photon, subshell photoelectric cross-sections, and more detailed atomic relaxation data than the previous versions. With this new feature, the atomic relaxation process of MCNP6.1 has not been fully tested yet with its new physics library (eprdata12) that is based on the Evaluated Atomic Data Library (EADL). In this study, MCNP6.1 was compared with GATEv7.2, PENELOPE2014, and EGSnrc that have been often used to simulate low-energy atomic relaxation processes. The simulations were performed to acquire both photon and electron spectra produced by interactions of 15 keV electrons or photons with a 10-nm-thick gold nano-slab. The photon-induced fluorescence X-rays from MCNP6.1 fairly agreed with those from GATEv7.2 and PENELOPE2014, while the electron-induced fluorescence X-rays of the four codes showed more or less discrepancies. A coincidence was observed in the photon-induced Auger electrons simulated by MCNP6.1 and GATEv7.2. A recent release of MCNP6.1 with eprdata12 can be used to simulate the photon-induced atomic relaxation.

Atomic resolution elemental mapping using energy-filtered imaging scanning transmission electron microscopy with chromatic aberration correction.

PubMed

Krause, F F; Rosenauer, A; Barthel, J; Mayer, J; Urban, K; Dunin-Borkowski, R E; Brown, H G; Forbes, B D; Allen, L J

2017-10-01

This paper addresses a novel approach to atomic resolution elemental mapping, demonstrating a method that produces elemental maps with a similar resolution to the established method of electron energy-loss spectroscopy in scanning transmission electron microscopy. Dubbed energy-filtered imaging scanning transmission electron microscopy (EFISTEM) this mode of imaging is, by the quantum mechanical principle of reciprocity, equivalent to tilting the probe in energy-filtered transmission electron microscopy (EFTEM) through a cone and incoherently averaging the results. In this paper we present a proof-of-principle EFISTEM experimental study on strontium titanate. The present approach, made possible by chromatic aberration correction, has the advantage that it provides elemental maps which are immune to spatial incoherence in the electron source, coherent aberrations in the probe-forming lens and probe jitter. The veracity of the experiment is supported by quantum mechanical image simulations, which provide an insight into the image-forming process. Elemental maps obtained in EFTEM suffer from the effect known as preservation of elastic contrast, which, for example, can lead to a given atomic species appearing to be in atomic columns where it is not to be found. EFISTEM very substantially reduces the preservation of elastic contrast and yields images which show stability of contrast with changing thickness. The experimental application is demonstrated in a proof-of-principle study on strontium titanate. Copyright © 2017 Elsevier B.V. All rights reserved.

The International Atomic Energy Agency's activities in radiation medicine and cancer: promoting global health through diplomacy.

PubMed

Deatsch-Kratochvil, Amanda N; Pascual, Thomas Neil; Kesner, Adam; Rosenblatt, Eduardo; Chhem, Rethy K

2013-02-01

Global health has been an issue of seemingly low political importance in comparison with issues that have direct bearing on countries' national security. Recently, health has experienced a "political revolution" or a rise in political importance. Today, we face substantial global health challenges, from the spread of infectious disease, gaps in basic maternal and child health care, to the globalization of cancer. A recent estimate states that the "overall lifetime risk of developing cancer (both sexes) is expected to rise from more than one in three to one in two by 2015." These issues pose significant threats to international health security. To successfully combat these grave challenges, the international community must embrace and engage in global health diplomacy, defined by scholars Thomas Novotny and Vicanne Adams as a political activity aimed at improving global health, while at the same time maintaining and strengthening international relations. The IAEA (International Atomic Energy Agency) is an international organization with a unique mandate to "accelerate and enlarge the contribution of atomic energy to peace, health, and prosperity throughout the world." This article discusses global health diplomacy, reviews the IAEA's program activities in human health by focusing on radiation medicine and cancer, and the peaceful applications of atomic energy within the context of global health diplomacy. Copyright © 2013 Canadian Association of Radiologists. Published by Elsevier Inc. All rights reserved.

Transitions to material efficiency in the UK steel economy.

PubMed

Allwood, Julian M

2013-03-13

Steel production is energy intensive so already has achieved impressive levels of energy efficiency. If the emissions associated with steel must be reduced in line with the requirements of the UK Climate Change Act, demand for new steel must be reduced. The strategies of 'material efficiency' aim to achieve such a reduction, while delivering the same final services. To meet the emissions targets set into UK law, UK consumption of steel must be reduced to 30 per cent of present levels by 2050. Previous work has revealed six strategies that could contribute to this target, and this paper presents an approximate analysis of the required transition. A macro-economic analysis of steel in the UK shows that while the steel industry is relatively small, the construction and manufacturing sectors are large, and it would be politically unacceptable to pursue options that lead to a major contraction in other sectors. Alternative business models are therefore required, and these are explored through four representative products--one for each final sector with particular emphasis given to options for reducing product weight, and extending product life. Preliminary evidence on the triggers that would lead to customers preferring these options is presented and organized in order to predict required policy measures. The estimated analysis of transitions explored in this paper is used to define target questions for future research in the area.

Atomic masses 1993. The 1993 atomic mass evaluation

NASA Astrophysics Data System (ADS)

Audi, G.; Wapstra, A. H.

1993-11-01

The 1993 atomic mass evaluation by G. Audi and A.H. Wapstra is documented. The resulting data files containing recommended values of atomic masses, obtained by experiment of systematics, and related data such as reaction and separation energies are described. The data files can be obtained through online services from several nuclear data centers or on magnetic tape, free of charge.

NIST Databases on Atomic Spectra

NASA Astrophysics Data System (ADS)

Reader, J.; Wiese, W. L.; Martin, W. C.; Musgrove, A.; Fuhr, J. R.

2002-11-01

The NIST atomic and molecular spectroscopic databases now available on the World Wide Web through the NIST Physics Laboratory homepage include Atomic Spectra Database, Ground Levels and Ionization Energies for the Neutral Atoms, Spectrum of Platinum Lamp for Ultraviolet Spectrograph Calibration, Bibliographic Database on Atomic Transition Probabilities, Bibliographic Database on Atomic Spectral Line Broadening, and Electron-Impact Ionization Cross Section Database. The Atomic Spectra Database (ASD) [1] offers evaluated data on energy levels, wavelengths, and transition probabilities for atoms and atomic ions. Data are given for some 950 spectra and 70,000 energy levels. About 91,000 spectral lines are included, with transition probabilities for about half of these. Additional data resulting from our ongoing critical compilations will be included in successive new versions of ASD. We plan to include, for example, our recently published data for some 16,000 transitions covering most ions of the iron-group elements, as well as Cu, Kr, and Mo [2]. Our compilations benefit greatly from experimental and theoretical atomic-data research being carried out in the NIST Atomic Physics Division. A new compilation covering spectra of the rare gases in all stages of ionization, for example, revealed a need for improved data in the infrared. We have thus measured these needed data with our high-resolution Fourier transform spectrometer [3]. An upcoming new database will give wavelengths and intensities for the stronger lines of all neutral and singly-ionized atoms, along with energy levels and transition probabilities for the persistent lines [4]. A critical compilation of the transition probabilities of Ba I and Ba II [5] has been completed and several other compilations of atomic transition probabilities are nearing completion. These include data for all spectra of Na, Mg, Al, and Si [6]. Newly compiled data for selected ions of Ne, Mg, Si and S, will form the basis for a new

Sensing Atomic Motion from the Zero Point to Room Temperature with Ultrafast Atom Interferometry.

PubMed

Johnson, K G; Neyenhuis, B; Mizrahi, J; Wong-Campos, J D; Monroe, C

2015-11-20

We sense the motion of a trapped atomic ion using a sequence of state-dependent ultrafast momentum kicks. We use this atom interferometer to characterize a nearly pure quantum state with n=1 phonon and accurately measure thermal states ranging from near the zero-point energy to n[over ¯]~10^{4}, with the possibility of extending at least 100 times higher in energy. The complete energy range of this method spans from the ground state to far outside of the Lamb-Dicke regime, where atomic motion is greater than the optical wavelength. Apart from thermometry, these interferometric techniques are useful for characterizing ultrafast entangling gates between multiple trapped ions.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

More, Chaitali V., E-mail: chaitalimore89@gmail.com; Lokhande, Rajkumar M.; Pawar, Pravina P., E-mail: pravinapawar4@gmail.com

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.

A New Approach for Sustainable Energy Systems due to the Excitation of Inner-core Electrons on Zinc Atoms Induced by Surface-ion-recombination

NASA Astrophysics Data System (ADS)

Hamasaki, Mitsugi; Obara, Masumi; Yamaguchi, Mitsuomi; Kuwayama, Masahiro; Obara, Kozo

2011-12-01

The crisis of Nuclear power plants due to the March 11, 2011 Tsunami in Japan suggests an increased need for sustainable science and technology in our society. The authors propose a new physical approach with surface-ion-recombination (SIR) due to the inner-core excitation of zinc atom [Ne]3s23p63d104s2 that brings no magnetic moment. Condensed material indicated the energy dependence of X-ray diffraction intensity, in which exists strong diffuse scattering intensities at 10 eV, 90 eV, 100 eV and 230 eV. These energies are strictly corresponding to zinc of electron systems (3s,3p,3d and these combination). Our approach may have the potential of techniques for future nanotechnology, especially for hydrogen storage systems.

Ground-state energies and highest occupied eigenvalues of atoms in exchange-only density-functional theory

NASA Astrophysics Data System (ADS)

Li, Yan; Harbola, Manoj K.; Krieger, J. B.; Sahni, Viraht

1989-11-01

The exchange-correlation potential of the Kohn-Sham density-functional theory has recently been interpreted as the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. In this paper we present self-consistent results for ground-state total energies and highest occupied eigenvalues of closed subshell atoms as obtained by this formalism in the exchange-only approximation. The total energies, which are an upper bound, lie within 50 ppm of Hartree-Fock theory for atoms heavier than Be. The highest occupied eigenvalues, as a consequence of this interpretation, approximate well the experimental ionization potentials. In addition, the self-consistently calculated exchange potentials are very close to those of Talman and co-workers [J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976); K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978)].

Optical perturbation of atoms in weak localization

NASA Astrophysics Data System (ADS)

Yedjour, A.

2018-01-01

We determine the microscopic transport parameters that are necessary to describe the diffusion process of the atomic gas in optical speckle. We use the self-consistent theory to calculate the self-energy of the atomic gas. We compute the spectral function numerically by an average over disorder realizations in terms of the Greens function. We focus mainly on the behaviour of the energy distribution of the atoms to estimate a correction to the mobility edge. Our results show that the energy distribution of the atoms locates the mobility edge position under the disorder amplitude. This behaviour changes for each disorder parameter. We conclude that the disorder amplitude potential induced modification of the energy distribution of the atoms that plays a major role for the prediction of the mobility edge.

Tomography of atomic number and density of materials using dual-energy imaging and the Alvarez and Macovski attenuation model

NASA Astrophysics Data System (ADS)

Paziresh, M.; Kingston, A. M.; Latham, S. J.; Fullagar, W. K.; Myers, G. M.

2016-06-01

Dual-energy computed tomography and the Alvarez and Macovski [Phys. Med. Biol. 21, 733 (1976)] transmitted intensity (AMTI) model were used in this study to estimate the maps of density (ρ) and atomic number (Z) of mineralogical samples. In this method, the attenuation coefficients are represented [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)] in the form of the two most important interactions of X-rays with atoms that is, photoelectric absorption (PE) and Compton scattering (CS). This enables material discrimination as PE and CS are, respectively, dependent on the atomic number (Z) and density (ρ) of materials [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)]. Dual-energy imaging is able to identify sample materials even if the materials have similar attenuation coefficients at single-energy spectrum. We use the full model rather than applying one of several applied simplified forms [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976); Siddiqui et al., SPE Annual Technical Conference and Exhibition (Society of Petroleum Engineers, 2004); Derzhi, U.S. patent application 13/527,660 (2012); Heismann et al., J. Appl. Phys. 94, 2073-2079 (2003); Park and Kim, J. Korean Phys. Soc. 59, 2709 (2011); Abudurexiti et al., Radiol. Phys. Technol. 3, 127-135 (2010); and Kaewkhao et al., J. Quant. Spectrosc. Radiat. Transfer 109, 1260-1265 (2008)]. This paper describes the tomographic reconstruction of ρ and Z maps of mineralogical samples using the AMTI model. The full model requires precise knowledge of the X-ray energy spectra and calibration of PE and CS constants and exponents of atomic number and energy that were estimated based on fits to simulations and calibration measurements. The estimated ρ and Z images of the samples used in this paper yield average relative errors of 2.62% and 1.19% and maximum relative errors of 2.64% and 7.85%, respectively. Furthermore, we demonstrate that the method accounts for the beam hardening effect in density (ρ) and

Atomic Spectra Database (ASD)

National Institute of Standards and Technology Data Gateway

SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.

Observing Planets and Small Bodies in Sputtered High Energy Atom (SHEA) Fluxes

NASA Technical Reports Server (NTRS)

Milillo, A.; Orsini, S.; Hsieh, K. C.; Baragiola, R.; Fama, M.; Johnson, R.; Mura, A.; Plainaki, Ch.; Sarantos, M.; Cassidy, T. A.;

An Introduction to ESERO-UK, the UK Space Education Office

ERIC Educational Resources Information Center

Clements, Allan; Mather, Edward

2012-01-01

This article introduces the UK branch of the European Space Education Resource Office (ESERO-UK), also known as the UK Space Education Office. It is a teaching project designed to use space to enthuse primary and secondary students to study science, technology, engineering and mathematics (STEM) subjects. The office is funded by the European Space…

Scattering of fast electrons by vapour-atoms and by solid-atoms - A comparison

DOE Office of Scientific and Technical Information (OSTI.GOV)

Joshipura, K.N.; Mohanan, S.

1988-08-01

A comparative theoretical study has been done on the scattering of fast electrons by free (vapour) atoms and bound (solid) atoms, in particular, the alkali atoms, Al and Cu. The Born differential cross-sections (DCS), calculated with the static plus polarization electron-atom potential, are found in general, to be larger for free atoms that for bound atoms, at least at small angles of scattering. For Rb and Cs the two DCS tend to merge at very large angles only. The sample incident energies chosen are 400 eV and above.

Electronic torsional sound in linear atomic chains: Chemical energy transport at 1000 km/s

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kurnosov, Arkady A.; Rubtsov, Igor V.; Maksymov, Andrii O.

2016-07-21

We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so that they can participate only in the transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to themore » atomic mass. For the same reason, the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Theory predictions are consistent with the time-dependent density functional theory calculations. Molecular systems for experimental evaluation of the predictions are proposed.« less

PDB2CD: a web-based application for the generation of circular dichroism spectra from protein atomic coordinates.

PubMed

Mavridis, Lazaros; Janes, Robert W

2017-01-01

Circular dichroism (CD) spectroscopy is extensively utilized for determining the percentages of secondary structure content present in proteins. However, although a large contributor, secondary structure is not the only factor that influences the shape and magnitude of the CD spectrum produced. Other structural features can make contributions so an entire protein structural conformation can give rise to a CD spectrum. There is a need for an application capable of generating protein CD spectra from atomic coordinates. However, no empirically derived method to do this currently exists. PDB2CD has been created as an empirical-based approach to the generation of protein CD spectra from atomic coordinates. The method utilizes a combination of structural features within the conformation of a protein; not only its percentage secondary structure content, but also the juxtaposition of these structural components relative to one another, and the overall structure similarity of the query protein to proteins in our dataset, the SP175 dataset, the 'gold standard' set obtained from the Protein Circular Dichroism Data Bank (PCDDB). A significant number of the CD spectra associated with the 71 proteins in this dataset have been produced with excellent accuracy using a leave-one-out cross-validation process. The method also creates spectra in good agreement with those of a test set of 14 proteins from the PCDDB. The PDB2CD package provides a web-based, user friendly approach to enable researchers to produce CD spectra from protein atomic coordinates. http://pdb2cd.cryst.bbk.ac.uk CONTACT: r.w.janes@qmul.ac.ukSupplementary information: Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.

A quasi-classical study of energy transfer in collisions of hyperthermal H atoms with SO2 molecules.

PubMed

da Silva, Ramon S; Garrido, Juan D; Ballester, Maikel Y

2017-08-28

A deep understanding of energy transfer processes in molecular collisions is at central attention in physical chemistry. Particularly vibrational excitation of small molecules colliding with hot light atoms, via a metastable complex formation, has shown to be an efficient manner of enhancing reactivity. A quasi-classical trajectory study of translation-to-vibration energy transfer (T-V ET) in collisions of hyperthermal H( 2 S) atoms with SO 2 (X̃ 1 A ' ) molecules is presented here. For such a study, a double many-body expansion potential energy surface previously reported for HSO 2 ( 2 A) is used. This work was motivated by recent experiments by Ma et al. studying collisions of H + SO 2 at the translational energy of 59 kcal/mol [J. Ma et al., Phys. Rev. A 93, 040702 (2016)]. Calculations reproduce the experimental evidence that during majority of inelastic non-reactive collision processes, there is a metastable intermediate formation (HOSO or HSO 2 ). Nevertheless, the analysis of the trajectories shows that there are two distinct mechanisms in the T-V ET process: direct and indirect. Direct T-V processes are responsible for the high population of SO 2 with relatively low vibrational excitation energy, while indirect ones dominate the conversion from translational energy to high values of the vibrational counterpart.

Atom chip gravimeter

NASA Astrophysics Data System (ADS)

Schubert, Christian; Abend, Sven; Gebbe, Martina; Gersemann, Matthias; Ahlers, Holger; Müntinga, Hauke; Matthias, Jonas; Sahelgozin, Maral; Herr, Waldemar; Lämmerzahl, Claus; Ertmer, Wolfgang; Rasel, Ernst

2016-04-01

Atom interferometry has developed into a tool for measuring rotations [1], accelerations [2], and testing fundamental physics [3]. Gravimeters based on laser cooled atoms demonstrated residual uncertainties of few microgal [2,4] and were simplified for field applications [5]. Atomic gravimeters rely on the interference of matter waves which are coherently manipulated by laser light fields. The latter can be interpreted as rulers to which the position of the atoms is compared. At three points in time separated by a free evolution, the light fields are pulsed onto the atoms. First, a coherent superposition of two momentum states is produced, then the momentum is inverted, and finally the two trajectories are recombined. Depending on the acceleration the atoms experienced, the number of atoms detected in the output ports will change. Consequently, the acceleration can be determined from the output signal. The laser cooled atoms with microkelvin temperatures used in state-of-the-art gravimeters impose limits on the accuracy [4]. Therefore, ultra-cold atoms generated by Bose-Einstein condensation and delta-kick collimation [6,7] are expected to be the key for further improvements. These sources suffered from a low flux implying an incompatible noise floor, but a competitive performance was demonstrated recently with atom chips [8]. In the compact and robust setup constructed for operation in the drop tower [6] we demonstrated all steps necessary for an atom chip gravimeter with Bose-Einstein condensates in a ground based operation. We will discuss the principle of operation, the current performance, and the perspectives to supersede the state of the art. The authors thank the QUANTUS cooperation for contributions to the drop tower project in the earlier stages. This work is supported by the German Space Agency (DLR) with funds provided by the Federal Ministry for Economic Affairs and Energy (BMWi) due to an enactment of the German Bundestag under grant numbers DLR 50WM

Geothermal research and development program of the US Atomic Energy Commission

NASA Technical Reports Server (NTRS)

Werner, L. B.

1974-01-01

Within the overall federal geothermal program, the Atomic Energy Commission has chosen to concentrate on development of resource utilization and advanced research and technology as the areas most suitable to the expertise of its staff and that of the National Laboratories. The Commission's work in geothermal energy is coordinated with that of other agencies by the National Science Foundation, which has been assigned lead agency by the Office of Management and Budget. The objective of the Commission's program, consistent with the goals of the total federal program is to facilitate, through technological advancement and pilot plant operations, achievement of substantial commercial production of electrical power and utilization of geothermal heat by the year 1985. This will hopefully be accomplished by providing, in conjunction with industry, credible information on the economic operation and technological reliability of geothermal power and use of geothermal heat.

Theory of ionizing neutrino-atom collisions: The role of atomic recoil

NASA Astrophysics Data System (ADS)

Kouzakov, Konstantin A.; Studenikin, Alexander I.

2016-04-01

We consider theoretically ionization of an atom by neutrino impact taking into account electromagnetic interactions predicted for massive neutrinos by theories beyond the Standard Model. The effects of atomic recoil in this process are estimated using the one-electron and semiclassical approximations and are found to be unimportant unless the energy transfer is very close to the ionization threshold. We show that the energy scale where these effects become important is insignificant for current experiments searching for magnetic moments of reactor antineutrinos.

Waste Management Improvement Initiatives at Atomic Energy of Canada Limited - 13091

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chan, Nicholas; Adams, Lynne; Wong, Pierre

2013-07-01

Atomic Energy of Canada Limited's (AECL) Chalk River Laboratories (CRL) has been in operation for over 60 years. Radioactive, mixed, hazardous and non-hazardous wastes have been and continue to be generated at CRL as a result of research and development, radioisotope production, reactor operation and facility decommissioning activities. AECL has implemented several improvement initiatives at CRL to simplify the interface between waste generators and waste receivers: - Introduction of trained Waste Officers representing their facilities or activities at CRL; - Establishment of a Waste Management Customer Support Service as a Single-Point of Contact to provide guidance to waste generators formore » all waste management processes; and - Implementation of a streamlined approach for waste identification with emphasis on early identification of waste types and potential disposition paths. As a result of implementing these improvement initiatives, improvements in waste management and waste transfer efficiencies have been realized at CRL. These included: 1) waste generators contacting the Customer Support Service for information or guidance instead of various waste receivers; 2) more clear and consistent guidance provided to waste generators for waste management through the Customer Support Service; 3) more consistent and correct waste information provided to waste receivers through Waste Officers, resulting in reduced time and resources required for waste management (i.e., overall cost); 4) improved waste minimization and segregation approaches, as identified by in-house Waste Officers; and 5) enhanced communication between waste generators and waste management groups. (authors)« less

Soil geohazard mapping for improved asset management of UK local roads

NASA Astrophysics Data System (ADS)

Pritchard, O. G.; Hallett, S. H.; Farewell, T. S.

2015-09-01

Unclassified roads comprise 60 % of the road network in the United Kingdom (UK). The resilience of this locally important network is declining. It is considered by the Institution of Civil Engineers to be "at risk" and is ranked 26th in the world. Many factors contribute to the degradation and ultimate failure of particular road sections. However, several UK local authorities have identified that in drought conditions, road sections founded upon shrink-swell susceptible clay soils undergo significant deterioration compared with sections on non-susceptible soils. This arises from the local road network having little, if any, structural foundations. Consequently, droughts in East Anglia have resulted in millions of pounds of damage, leading authorities to seek emergency governmental funding. This paper assesses the use of soil-related geohazard assessments in providing soil-informed maintenance strategies for the asset management of the locally important road network of the UK. A case study draws upon the UK administrative county of Lincolnshire, where road assessment data have been analysed against mapped clay-subsidence risk. This reveals a statistically significant relationship between road condition and susceptible clay soils. Furthermore, incorporation of UKCP09 future climate projections within the geohazard models has highlighted roads likely to be at future risk of clay-related subsidence.

Soil geohazard mapping for improved asset management of UK local roads

NASA Astrophysics Data System (ADS)

Pritchard, O. G.; Hallett, S. H.; Farewell, T. S.

2015-05-01

Unclassified roads comprise 60% of the road network in the United Kingdom (UK). The resilience of this locally important network is declining. It is considered by the Institution of Civil Engineers to be "at risk" and is ranked 26th in the world. Many factors contribute to the degradation and ultimate failure of particular road sections. However, several UK local authorities have identified that in drought conditions, road sections founded upon shrink/swell susceptible clay soils undergo significant deterioration compared with sections on non-susceptible soils. This arises from the local road network having little, if any structural foundations. Consequently, droughts in East Anglia have resulted in millions of pounds of damage, leading authorities to seek emergency governmental funding. This paper assesses the use of soil-related geohazard assessments in providing soil-informed maintenance strategies for the asset management of the locally important road network of the UK. A case study draws upon the UK administrative county of Lincolnshire, where road assessment data have been analysed against mapped clay-subsidence risk. This reveals a statistically significant relationship between road condition and susceptible clay soils. Furthermore, incorporation of UKCP09 future climate projections within the geohazard models has highlighted roads likely to be at future risk of clay-related subsidence.

Relativistic corrections for screening effects on the energies of hydrogen-like atoms embedded in plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poszwa, A., E-mail: poszwa@matman.uwm.edu.p; Bahar, M. K., E-mail: mussiv58@gmail.com

2015-01-15

The influence of relativistic and plasma screening effects on energies of hydrogen-like atoms embedded in plasmas has been studied. The Dirac equation with a more general exponential cosine screened potential has been solved numerically and perturbatively, by employing the direct perturbation theory. Properties of spectra corresponding to bound states and to different sets of the potential parameters have been studied both in nonrelativistic and relativistic approximations. Binding energies, fine-structure splittings, and relativistic energy shifts have been determined as functions of parameters of the potential. The results have been compared with the ones known from the literature.

UK Hazard Assessment for a Laki-type Volcanic Eruption

NASA Astrophysics Data System (ADS)

Witham, Claire; Felton, Chris; Daud, Sophie; Aspinall, Willy; Braban, Christine; Loughlin, Sue; Hort, Matthew; Schmidt, Anja; Vieno, Massimo

2014-05-01

Following the impacts of the Eyjafjallajokull eruption in 2010, two types of volcanic eruption have been added to the UK Government's National Risk Register for Civil Emergencies. One of these, a large gas-rich volcanic eruption, was identified as a high impact natural hazard, one of the three highest priority natural hazards faced by the UK. This eruption scenario is typified by the Laki eruption in Iceland in 1783-1784. The Civil Contingency Secretariat (CCS) of the UK's Cabinet Office, responsible for Civil Protection in the UK, has since been working on quantifying the risk and better understanding its potential impacts. This involves cross-cutting work across UK Government departments and the wider scientific community in order to identify the capabilities needed to respond to an effusive eruption, to exercise the response and develop increased resilience where possible. As part of its current work, CCS has been working closely with the UK Met Office and other UK agencies and academics (represented by the co-authors and others) to generate and assess the impacts of a 'reasonable worst case scenario', which can be used for decision making and preparation in advance of an eruption. Information from the literature and the findings of an expert elicitation have been synthesised to determine appropriate eruption source term parameters and associated uncertainties. This scenario is then being used to create a limited ensemble of model simulations of the dispersion and chemical conversion of the emissions of volcanic gases during such an eruption. The UK Met Office's NAME Lagrangian dispersion model and the Centre for Ecology and Hydrology's EMEP4UK Eulerian model are both being used. Modelling outputs will address the likelihood of near-surface concentrations of sulphur and halogen species being above specified health thresholds. Concentrations at aviation relevant altitudes will also be evaluated, as well as the effects of acid deposition of volcanic species on

Characterization of Incidental Renal Mass With Dual-Energy CT: Diagnostic Accuracy of Effective Atomic Number Maps for Discriminating Nonenhancing Cysts From Enhancing Masses.

PubMed

Mileto, Achille; Allen, Brian C; Pietryga, Jason A; Farjat, Alfredo E; Zarzour, Jessica G; Bellini, Davide; Ebner, Lukas; Morgan, Desiree E

2017-10-01

The purpose of this study was to assess the diagnostic accuracy of effective atomic number maps reconstructed from dual-energy contrast-enhanced data for discriminating between nonenhancing renal cysts and enhancing masses. Two hundred six patients (128 men, 78 women; mean age, 64 years) underwent a CT renal mass protocol (single-energy unenhanced and dual-energy contrast-enhanced nephrographic imaging) at two different hospitals. For each set of patients, two blinded, independent observers performed measurements on effective atomic number maps from contrast-enhanced dual-energy data. Renal mass assessment on unenhanced and nephrographic images, corroborated by imaging and medical records, was the reference standard. The diagnostic accuracy of effective atomic number maps was assessed with ROC analysis. Significant differences in mean effective atomic numbers (Z eff ) were observed between nonenhancing and enhancing masses (set A, 8.19 vs 9.59 Z eff ; set B, 8.05 vs 9.19 Z eff ; sets combined, 8.13 vs 9.37 Z eff ) (p < 0.0001). An effective atomic number value of 8.36 Z eff was the optimal threshold, rendering an AUC of 0.92 (95% CI, 0.89-0.94), sensitivity of 90.8% (158/174 [95% CI, 85.5-94.7%]), specificity of 85.2% (445/522 [95% CI, 81.9-88.2%]), and overall diagnostic accuracy of 86.6% (603/696 [95% CI, 83.9-89.1%]). Nonenhancing renal cysts, including hyperattenuating cysts, can be discriminated from enhancing masses on effective atomic number maps generated from dual-energy contrast-enhanced CT data. This technique may be of clinical usefulness when a CT protocol for comprehensive assessment of renal masses is not available.

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies.

PubMed

Hansen, Katja; Montavon, Grégoire; Biegler, Franziska; Fazli, Siamac; Rupp, Matthias; Scheffler, Matthias; von Lilienfeld, O Anatole; Tkatchenko, Alexandre; Müller, Klaus-Robert

2013-08-13

The accurate and reliable prediction of properties of molecules typically requires computationally intensive quantum-chemical calculations. Recently, machine learning techniques applied to ab initio calculations have been proposed as an efficient approach for describing the energies of molecules in their given ground-state structure throughout chemical compound space (Rupp et al. Phys. Rev. Lett. 2012, 108, 058301). In this paper we outline a number of established machine learning techniques and investigate the influence of the molecular representation on the methods performance. The best methods achieve prediction errors of 3 kcal/mol for the atomization energies of a wide variety of molecules. Rationales for this performance improvement are given together with pitfalls and challenges when applying machine learning approaches to the prediction of quantum-mechanical observables.

French Atomic Energy Commission Decommissioning Programme and Feedback Experience - 12230

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guiberteau, Ph.; Nokhamzon, J.G.

Since the French Atomic and Alternatives Energy Commission (CEA) was founded in 1945 to carry out research programmes on use of nuclear, and its application France has set up and run various types of installations: research or prototypes reactors, process study or examination laboratories, pilot installations, accelerators, nuclear power plants and processing facilities. Some of these are currently being dismantled or must be dismantled soon so that the DEN, the Nuclear Energy Division, can construct new equipment and thus have available a range of R and D facilities in line with the issues of the nuclear industry of the future.more » Since the 1960's and 1970's in all its centres, the CEA has acquired experience and know-how through dismantling various nuclear facilities. The dismantling techniques are nowadays operational, even if sometimes certain specific developments are necessary to reduce the cost of operations. Thanks to availability of techniques and guarantees of dismantling programme financing now from two dedicated funds, close to euro 15,000 M for the next thirty years, for current or projected dismantling operations, the CEA's Nuclear Energy Division has been able to develop, when necessary, its immediate dismantling strategy. Currently, nearly thirty facilities are being dismantled by the CEA's Nuclear Energy Division operational units with industrial partners. Thus the next decade will see completion of the dismantling and radioactive clean-up of the Grenoble site and of the facilities on the Fontenay-aux-Roses site. By 2016, the dismantling of the UP1 plant at Marcoule, the largest dismantling work in France, will be well advanced, with all the process equipment dismantled. After an overview of the French regulatory framework, the paper will describe the DD and R (Decontamination Decommissioning and Remediation) strategy, programme and feedback experience inside the CEA's Nuclear Energy Division. A special feature of dismantling operations at the

Registering Researchers in Authority Files

ERIC Educational Resources Information Center

Smith-Yoshimura, Karen; Altman, Micah; Conlon, Michael; Cristán, Ana Lupe; Dawson, Laura; Dunham, Joanne; Hickey, Thom; Hook, Daniel; Horstmann, Wolfram; MacEwan, Andrew; Schreur, Philip; Smart, Laura; Wacker, Melanie; Woutersen, Saskia

2014-01-01

Written by OCLC Research Program Officer Karen Smith-Yoshimura and the 13 members of the Registering Researchers in Authority Files Task Group comprised of specialists from the US, UK, and the Netherlands, this report summarizes their research into approaches to providing authoritative researcher identifiers. Registering researchers in some type…

Method and apparatus for atomic imaging

DOEpatents

Saldin, Dilano K.; de Andres Rodriquez, Pedro L.

1993-01-01

A method and apparatus for three dimensional imaging of the atomic environment of disordered adsorbate atoms are disclosed. The method includes detecting and measuring the intensity of a diffuse low energy electron diffraction pattern formed by directing a beam of low energy electrons against the surface of a crystal. Data corresponding to reconstructed amplitudes of a wave form is generated by operating on the intensity data. The data corresponding to the reconstructed amplitudes is capable of being displayed as a three dimensional image of an adsorbate atom. The apparatus includes a source of a beam of low energy electrons and a detector for detecting the intensity distribution of a DLEED pattern formed at the detector when the beam of low energy electrons is directed onto the surface of a crystal. A device responsive to the intensity distribution generates a signal corresponding to the distribution which represents a reconstructed amplitude of a wave form and is capable of being converted into a three dimensional image of the atomic environment of an adsorbate atom on the crystal surface.

Atomically-thick two-dimensional crystals: electronic structure regulation and energy device construction.

PubMed

Sun, Yongfu; Gao, Shan; Xie, Yi

2014-01-21

Atomically-thick two-dimensional crystals can provide promising opportunities to satisfy people's requirement of next-generation flexible and transparent nanodevices. However, the characterization of these low-dimensional structures and the understanding of their clear structure-property relationship encounter many great difficulties, owing to the lack of long-range order in the third dimensionality. In this review, we survey the recent progress in fine structure characterization by X-ray absorption fine structure spectroscopy and also overview electronic structure modulation by density-functional calculations in the ultrathin two-dimensional crystals. In addition, we highlight their structure-property relationship, transparent and flexible device construction as well as wide applications in photoelectrochemical water splitting, photodetectors, thermoelectric conversion, touchless moisture sensing, supercapacitors and lithium ion batteries. Finally, we outline the major challenges and opportunities that face the atomically-thick two-dimensional crystals. It is anticipated that the present review will deepen people's understanding of this field and hence contribute to guide the future design of high-efficiency energy-related devices.

Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials

NASA Astrophysics Data System (ADS)

Blum, Volker

This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.

Estimating the CO2 mitigation potential of horizontal Ground Source Heat Pumps in the UK

NASA Astrophysics Data System (ADS)

Garcia-Gonzalez, R.; Verhoef, A.; Vidale, P. L.; Gan, G.; Chong, A.; Clark, D.

2012-04-01

By 2020, the UK will need to generate 15% of its energy from renewables to meet our contribution to the EU renewable energy target. Heating and cooling systems of buildings account for 30%-50% of the global energy consumption; thus, alternative low-carbon technologies such as horizontal Ground Couple Heat Pumps (GCHPs) can contribute to the reduction of anthropogenic CO2 emissions. Horizontal GCHPs currently represent a small fraction of the total energy generation in the UK. However, the fact that semi-detached and detached dwellings represent approximately 40% of the total housing stocks in the UK could make the widespread implementation of this technology particularly attractive in the UK and so could significantly increase its renewable energy generation potential. Using a simulation model, we analysed the dynamic interactions between the environment, the horizontal GCHP heat exchanger and typical UK dwellings, as well as their combined effect on heat pump performance and CO2 mitigation potential. For this purpose, a land surface model (JULES, Joint UK Land Environment Simulator), which calculates coupled soil heat and water fluxes, was combined with a heat extraction model. The analyses took into account the spatio-temporal variability of soil properties (thermal and hydraulic) and meteorological variables, as well as different horizontal GCHP configurations and a variety of building loads and heat demands. Sensitivity tests were performed for four sites in the UK with different climate and soil properties. Our results show that an installation depth of 1.0m would give us higher heat extractions rates, however it would be preferable to install the pipes slightly deeper to avoid the seasonal influence of variable meteorological conditions. A value of 1.5m for the spacing between coils (S) for a slinky configuration type is recommended to avoid thermal disturbances between neighbouring coils. We also found that for larger values of the spacing between the coils

Electron-impact ionization of atomic hydrogen at incident electron energies of 15.6, 17.6, 25, and 40 eV

DOE Office of Scientific and Technical Information (OSTI.GOV)

Childers, J. G.; James, K. E.; Hughes, M.

2003-09-01

Absolute doubly differential cross sections for the electron-impact ionization of atomic hydrogen have been measured from near threshold to intermediate energies. The measurements are calibrated to the well-established, accurate differential cross section for electron-impact excitation of the atomic hydrogen transition H(1{sup 2}S{yields}2{sup 2}S+2{sup 2}P). In these experiments background secondary electrons are suppressed by moving the atomic hydrogen target source to and from the collision region. Measurements cover the incident electron energy range of 14.6-40 eV, for scattering angles of 10 degree sign -120 degree sign and are found to be in very good agreement with the results of the mostmore » advanced theoretical models--the convergent close-coupling model and the exterior complex scaling model.« less

Off-site Emergency Planning at UK Nuclear Licensed Sites.

PubMed

Leonard, Paul; Thomas, Gareth

2017-04-01

Nuclear emergency planning arrangements in the UK are continually kept under review. This work proposes to outline how experience from nuclear exercises and undertaking emergency response duties can be based on radiological knowledge of specific sites and utilised in the future. In 2014, the UK regulator, the Office for Nuclear Regulation (ONR) revised their principles for the determination of off-site emergency planning areas around nuclear sites where predetermined countermeasures and other protection measures are applied to protect those people who may be affected by a radiation emergency. The revised principles also enhanced communication from the nuclear site operators and local authorities to the public. This updated ONR's application of the UK Radiation (Emergency Preparedness and Public Information) Regulations 2001 (REPPIR) http://www.hse.gov.uk/radiation/ionising/reppir.htm, which includes details of minimising potential doses to the public, as well as assessment and reassurance, linked to other concurrent risks such as flooding. ONR undertakes site-specific assessments of each operators' hazard identification and risk evaluation, which include consideration of whether the public might receive a significant radiation dose in the year following the emergency (excluding countermeasures in the first 24 hours). In defining the areas for off-site emergency planning, practical and strategic factors are then considered, which include other local non-nuclear emergency planning arrangements and experience, and whether local geographic and demographic aspects could aid public credibility and confidence. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

The UK-Japan Young Scientist Workshop Programme...

ERIC Educational Resources Information Center

Albone, Eric; Okano, Toru

2012-01-01

The authors have been running UK-Japan Young Scientist Workshops at universities in Britain and Japan since 2001: for the past three years in England with Cambridge University and, last year, also with Kyoto University and Kyoto University of Education. For many years they have worked jointly with colleagues in a group of Super Science High…

Refined Dummy Atom Model of Mg(2+) by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy.

PubMed

Jiang, Yang; Zhang, Haiyang; Feng, Wei; Tan, Tianwei

2015-12-28

Metal ions play an important role in the catalysis of metalloenzymes. To investigate metalloenzymes via molecular modeling, a set of accurate force field parameters for metal ions is highly imperative. To extend its application range and improve the performance, the dummy atom model of metal ions was refined through a simple parameter screening strategy using the Mg(2+) ion as an example. Using the AMBER ff03 force field with the TIP3P model, the refined model accurately reproduced the experimental geometric and thermodynamic properties of Mg(2+). Compared with point charge models and previous dummy atom models, the refined dummy atom model yields an enhanced performance for producing reliable ATP/GTP-Mg(2+)-protein conformations in three metalloenzyme systems with single or double metal centers. Similar to other unbounded models, the refined model failed to reproduce the Mg-Mg distance and favored a monodentate binding of carboxylate groups, and these drawbacks needed to be considered with care. The outperformance of the refined model is mainly attributed to the use of a revised (more accurate) experimental solvation free energy and a suitable free energy correction protocol. This work provides a parameter screening strategy that can be readily applied to refine the dummy atom models for metal ions.

GRASP92: a package for large-scale relativistic atomic structure calculations

NASA Astrophysics Data System (ADS)

Parpia, F. A.; Froese Fischer, C.; Grant, I. P.

2006-12-01

Program summaryTitle of program: GRASP92 Catalogue identifier: ADCU_v1_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADCU_v1_1 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: no Programming language used: Fortran Computer: IBM POWERstation 320H Operating system: IBM AIX 3.2.5+ RAM: 64M words No. of lines in distributed program, including test data, etc.: 65 224 No of bytes in distributed program, including test data, etc.: 409 198 Distribution format: tar.gz Catalogue identifier of previous version: ADCU_v1_0 Journal reference of previous version: Comput. Phys. Comm. 94 (1996) 249 Does the new version supersede the previous version?: Yes Nature of problem: Prediction of atomic spectra—atomic energy levels, oscillator strengths, and radiative decay rates—using a 'fully relativistic' approach. Solution method: Atomic orbitals are assumed to be four-component spinor eigenstates of the angular momentum operator, j=l+s, and the parity operator Π=βπ. Configuration state functions (CSFs) are linear combinations of Slater determinants of atomic orbitals, and are simultaneous eigenfunctions of the atomic electronic angular momentum operator, J, and the atomic parity operator, P. Lists of CSFs are either explicitly prescribed by the user or generated from a set of reference CSFs, a set of subshells, and rules for deriving other CSFs from these. Approximate atomic state functions (ASFs) are linear combinations of CSFs. A variational functional may be constructed by combining expressions for the energies of one or more ASFs. Average level (AL) functionals are weighted sums of energies of all possible ASFs that may be constructed from a set of CSFs; the number of ASFs is then the same as the number, n, of CSFs. Optimal level (OL) functionals are weighted sums of energies of some subset of ASFs; the GRASP92 package is optimized for this latter class of functionals. The composition of an ASF in terms

Carbon atom and cluster sputtering under low-energy noble gas plasma bombardment

NASA Astrophysics Data System (ADS)

Oyarzabal, E.; Doerner, R. P.; Shimada, M.; Tynan, G. R.

2008-08-01

Exit-angle resolved carbon atom and cluster (C2 and C3) sputtering yields are measured during different noble gas (Xe, Kr, Ar, Ne, and He) ion bombardments from a plasma, for low incident energies (75-225 eV). A quadrupole mass spectrometer (QMS) is used to detect the fraction of sputtered neutrals that is ionized in the plasma and to obtain the angular distribution by changing the angle between the target normal and the QMS aperture. A one-dimensional Monte Carlo code is used to simulate the interaction of the plasma and the sputtered particles in the region between the sample and the QMS. The effective elastic scattering cross sections of C, C2, and C3 with the different bombarding gas neutrals are obtained by varying the distance between the sample and the QMS and by performing a best fit of the simulation results to the experimental results. The total sputtering yield (C+C2+C3) for each bombarding gas is obtained from weight-loss measurements and the sputtering yield for C, C2, and C3 is then calculated from the integration of the measured angular distribution, taking into account the scattering and ionization of the sputtered particles between the sample and the QMS. We observe undercosine angular distributions of the sputtered atoms and clusters for all the studied bombarding gases and a clear decrease of the atom to cluster (C2 and C3) sputtering ratio as the incident ion mass increases, changing from a carbon atom preferential erosion for the lower incident ion masses (He, Ne, and Ar) to a cluster preferential erosion for the higher incident ion masses (Kr and Xe).

Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction.

PubMed

Coutinho, Nayara D; Silva, Valter H C; de Oliveira, Heibbe C B; Camargo, Ademir J; Mundim, Kleber C; Aquilanti, Vincenzo

2015-05-07

The OH + HBr → H2O + Br reaction, prototypical of halogen-atom liberating processes relevant to mechanisms for atmospheric ozone destruction, attracted frequent attention of experimental chemical kinetics: the nature of the unusual reactivity drop from low to high temperatures eluded a variety of theoretical efforts, ranking this one among the most studied four-atom reactions. Here, inspired by oriented molecular-beams experiments, we develop a first-principles stereodynamical approach. Thermalized sets of trajectories, evolving on a multidimensional potential energy surface quantum mechanically generated on-the-fly, provide a map of most visited regions at each temperature. Visualizations of rearrangements of bonds along trajectories and of the role of specific angles of reactants' mutual approach elucidate the mechanistic change from the low kinetic energy regime (where incident reactants reorient to find the propitious alignment leading to reaction) to high temperature (where speed hinders adjustment of directionality and roaming delays reactivity).

Atomic Power Safety.

ERIC Educational Resources Information Center

Hogerton, John F.

This publication is one of a series of information booklets for the general public published by The United States Atomic Energy Commission. Among the topics discussed are: What is Atomic Power?; What Does Safety Depend On?; Control of Radioactive Material During Operation; Accident Prevention; Containment in the Event of an Accident; Licensing and…

Low-energy Scattering of Positronium by Atoms

NASA Technical Reports Server (NTRS)

Ray, Hasi

2007-01-01

The survey reports theoretical studies involving positronium (Ps) - atom scattering. Investigations carried out in last few decades have been briefly reviewed in this article. A brief description of close-coupling approximation (CCA), the first-Born approximation (FBA) and the Born-Oppenheimer approximation (BOA) for Ps-Atom systems are made. The CCA codes of Ray et a1 [1-6] are reinvestigated using very fine mesh-points to search for resonances. The article advocates the need for an extended basis set & a systematic study using CCAs.

Application of low energy ion blocking for adsorption site determination of Na Atoms on a Cu(111) surface

NASA Astrophysics Data System (ADS)

Zhang, R.; Makarenko, B.; Bahrim, B.; Rabalais, J. W.

2010-07-01

Ion blocking in the low keV energy range is demonstrated to be a sensitive method for probing surface adsorption sites by means of the technique of time-of-flight scattering and recoiling spectroscopy (TOF-SARS). Adsorbed atoms can block the nearly isotropic backscattering of primary ions from surface atoms in the outmost layers of a crystal. The relative adsorption site position can be derived unambiguously by simple geometrical constructs between the adsorbed atom site and the surface atom sites. Classical ion trajectory simulations using the scattering and recoiling imaging code (SARIC) and molecular dynamics (MD) simulations provide the detailed ion trajectories. Herein we present a quantitative analysis of the blocking effects produced by sub-monolayer Na adsorbed on a Cu(111) surface at room temperature. The results show that the Na adsorption site preferences are different at different Na coverages. At a coverage θ = 0.25 monolayer, Na atoms preferentially populate the fcc threefold surface sites with a height of 2.7 ± 0.1 Å above the 1st layer Cu atoms. At a lower coverage of θ = 0.10 monolayer, there is no adsorption site preference for the Na atoms on the Cu(111) surface.

Consultant-Client Relationships in UK SMEs: The Roles of the Personal Business Adviser

ERIC Educational Resources Information Center

Malone, Stephen A.

2012-01-01

This article reports on research into the role and value of a particular type of business consultant: a UK government-sponsored Personal Business Adviser (PBA). While it is an occupation that is now defunct in the UK, the author argues that its abolition may have been premature. The roles of the PBA are identified and are found to be in line with…

Atomic-scale luminescence measurement and theoretical analysis unveiling electron energy dissipation at a p-type GaAs(110) surface.

PubMed

Imada, Hiroshi; Miwa, Kuniyuki; Jung, Jaehoon; Shimizu, Tomoko K; Yamamoto, Naoki; Kim, Yousoo

2015-09-11

Luminescence of p-type GaAs was induced by electron injection from the tip of a scanning tunnelling microscope into a GaAs(110) surface. Atomically-resolved photon maps revealed a significant reduction in luminescence intensity at surface electronic states localized near Ga atoms. Theoretical analysis based on first principles calculations and a rate equation approach was performed to describe the perspective of electron energy dissipation at the surface. Our study reveals that non-radiative recombination through the surface states (SS) is a dominant process for the electron energy dissipation at the surface, which is suggestive of the fast scattering of injected electrons into the SS.

Experimental investigations of low-energy (4-40 eV) collisions of O-(2P) ions and O(3P) atoms with surfaces

NASA Technical Reports Server (NTRS)

Orient, O. J.; Chutjian, A.; Murad, E.

1990-01-01

Using a newly-developed, magnetically confined source, low-energy, ground state oxygen negative ions and neutral atoms are generated. The energy range is variable, and atom and neutrals have been generated at energies varying from 2 eV to 40 eV and higher. It was found that the interaction of these low-energy species with a solid magnesium fluoride target leads to optical emissions in the (at least) visible and infrared regions of the spectrum. Researchers describe y details of the photodetachment source, and present spectra of the neutral and ion glows in the wavelength range 250 to 850 nm (for O/-/) and 600 to 850 nm (for O), and discuss the variability of the emissions for incident energies between 4 and 40 eV.

Evaluation of Self-Propelled High-Energy Ultrasonic Atomizer on Azoxystrobin and Tebuconazole Application in Sunlit Greenhouse Tomatoes.

PubMed

Li, Yan-Jie; Li, Yi-Fan; Chen, Rong-Hua; Li, Xue-Sheng; Pan, Can-Ping; Song, Jian-Li

2018-05-28

In this study, a self-propelled high-energy ultrasonic atomizer was evaluated in terms of deposition on the canopy, the loss to the ground, and fungicide residues in cherry tomato and tomato. Artificial collectors fixed to the upper side and underside of the leaves at different depths and heights were used to collect the depositions. A reliable analytical method for determination of azoxystrobin and tebuconazole in artificial collectors and residue samples was developed by using liquid chromatography triple-quadrupole mass spectrometry. The results showed that the atomizer distributed the droplets evenly throughout the greenhouse with good uniformity (CVs below 39%). The ratio of depositions on the internal and external sides was 66⁻83%, and the ratio of depositions on the underside and upper side was 39⁻50%. There were no significant differences in depositions between two different height crops. The residues of azoxystrobin and tebuconazole in tomato and cherry tomato fruits were far below the maximum residue limits at harvest time. In general, self-propelled high-energy ultrasonic atomizer used in a greenhouse could increase the depositions, especially on the underside and internal side of the canopies, and lead to a reduction of operator exposure risk.

Electron collisions with coherently prepared atomic targets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trajmar, S.; Kanik, I.; LeClair, L.R.

1998-02-01

The subject of electron scattering by laser-excited atoms is briefly reviewed. To demonstrate some aspects of these electron collision processes, the authors describe the procedures and the results of a joint experimental and theoretical study concerning elastic scattering by coherently excited {sup 138}Ba (...6s6p {sup 1}P{sub 1}) atoms. Examples of experimental and theoretical collision parameters and magnetic sublevel differential cross sections for elastic scattering are given and compared. The convergent close coupling calculations (with the neglect of spin-orbit interaction) are in good agreement with experiment at 20 eV impact energy and 10, 15 and 20{degree} scattering angles and can bemore » expected to yield reliable integral magnetic sublevel and alignment creation cross sections. The role of these quantities in plasma polarization spectroscopy is pointed out.« less

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

NASA Astrophysics Data System (ADS)

Parrish, Robert M.; Sherrill, C. David

2014-07-01

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work through the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parrish, Robert M.; Sherrill, C. David, E-mail: sherrill@gatech.edu

2014-07-28

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work throughmore » the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent

Angular distribution of photoelectrons from atomic oxygen, nitrogen and carbon. [in upper atmosphere

NASA Technical Reports Server (NTRS)

Manson, S. J.; Kennedy, D. J.; Starace, A. F.; Dill, D.

1974-01-01

The angular distributions of photoelectrons from atomic oxygen, nitrogen, and carbon are calculated. Both Hartree-Fock and Hartree-Slater (Herman-Skillman) wave functions are used for oxygen, and the agreement is excellent; thus only Hartree-Slater functions are used for carbon and nitrogen. The pitch-angle distribution of photoelectrons is discussed, and it is shown that previous approximations of energy-independent isotropic or sin squared theta distributions are at odds with the authors' results, which vary with energy. This variation with energy is discussed, as is the reliability of these calculations.

Effect of energy transfer from atomic electron shell to an α particle emitted by decaying nucleus

DOE Office of Scientific and Technical Information (OSTI.GOV)

Igashov, S. Yu., E-mail: igashov@theor.mephi.ru; Tchuvil’sky, Yu. M.

2016-12-15

The process of energy transfer from the electron shell of an atom to an α particle propagating through the shell is formulated mathematically. Using the decay of the {sup 226}Ra nucleus as an example, it is demonstrated that this phenomenon increases the α-decay intensity in contrast with other known effects of similar type. Moreover, the α decay of the nucleus is more strongly affected by the energy transfer than by all other effects taken together.

Conference on Nuclear Energy and Science for the 21st Century: Atoms for Peace Plus Fifty - Washington, D.C., October 2003

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pfaltzgraff, Robert L

2006-10-22

This conference's focus was the peaceful uses of the atom and their implications for nuclear science, energy security, nuclear medicine and national security. The conference also provided the setting for the presentation of the prestigious Enrico Fermi Prize, a Presidential Award which recognizes the contributions of distinguished members of the scientific community for a lifetime of exceptional achievement in the science and technology of nuclear, atomic, molecular, and particle interactions and effects. An impressive group of distinguished speakers addressed various issues that included: the impact and legacy of the Eisenhower Administration’s “Atoms for Peace” concept, the current and future rolemore » of nuclear power as an energy source, the challenges of controlling and accounting for existing fissile material, and the horizons of discovery for particle or high-energy physics. The basic goal of the conference was to examine what has been accomplished over the past fifty years as well as to peer into the future to gain insights into what may occur in the fields of nuclear energy, nuclear science, nuclear medicine, and the control of nuclear materials.« less

How large are nonadiabatic effects in atomic and diatomic systems?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Yubo, E-mail: yyang173@illinois.edu, E-mail: normantubman2015@u.northwestern.edu; Tubman, Norm M., E-mail: yyang173@illinois.edu, E-mail: normantubman2015@u.northwestern.edu; Ceperley, David M.

2015-09-28

With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work, we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose, we utilize the fixed-node diffusion Monte Carlo method, in which the nodes depend on both the electronic and ionic positions. We report ground-state energies for all systems studied, ionization energies for the first-row atoms and atomization energies for the first-row hydrides. We find the ionization energies of the atoms to bemore » nearly independent of the Born-Oppenheimer approximation, within the accuracy of our results. The atomization energies of molecular systems, however, show small effects of the nonadiabatic coupling between electrons and nuclei.« less