Accurate ground-state potential energy surfaces of the C2H2–Kr and C2H2–Xe van der Waals complexes

Accurate ab initio intermolecular potential energy surfaces (IPES) have been obtained for the first time for the ground electronic state of the C 2H2-Kr and C2H2-Xe van der Waals complexes. Extensive tests, including complete basis set and all-electron scalar relativistic results, support their calculation at the CCSD(T) level of theory, using small-core relativistic pseudopotentials for the rare-gas atoms and aug-cc-pVQZ basis sets extended with a set of 3s3p2d1f1g mid-bond functions. All results are corrected for the basis set superposition error. The importance of the scalar relativistic and rare-gas outer-core (n.1)d correlation effects is investigated. The calculated IPES, adjusted to analytical functions, are characterized by global minima corresponding to skew T-shaped geometries, in which the Jacobi vector positioning the rare-gas atom with respect to the center of mass of the C2H2 moiety corresponds to distances of 4.064 and 4.229Å, and angles of 65.22° and 68.67° for C 2H2-Kr and C2H2-Xe, respectively. The interaction energy of both complexes is estimated to be -151.88 (1.817 kJ mol-1) and -182.76 cm-1 (2.186 kJ mol-1), respectively. The evolution of the topology of the IPES as a function of the rare-gas atom, from He to Xe, is also discussed. © 2012 Taylor and Francis.

ENEL: business prospects and risks in nuclear energy

This report examines the level of debt of ENEL and how that will be impacted by its plans for new nuclear power plants.

The meso-scale response of subarctic North Pacific seabird community structure to lower trophic level abundance and diversity

Understanding the mechanisms that structure communities and influence biodiversity are fundamental goals of ecology. To test the hypothesis that the abundance and diversity of upper-trophic level predators (seabirds) is related to the underlying abundance and diversity of their prey (zooplankton) and ecosystem-wide energy availability (primary production), we initiated a monitoring program in 2002 that jointly and repeatedly surveys seabird and zooplankton populations across a 7,500 km British Columbia-Bering Sea-Japan transect. Seabird distributions were recorded by a single observer (MH) using a strip-width technique, mesozooplankton samples were collected with a Continuous Plankton Recorder, and primary production levels were derived using the appropriate satellite parameters and the Vertically Generalized Production Model (Behrenfeld and Falkowski 1997). Each trophic level showed clear spatio-temporal patterns over the course of the study. The strongest relationship between seabird abundance and diversity and the lower trophic levels was observed in March/April ('spring') and significant relationships were also found through June/July ('summer'). No discernable relationships were observed during the September/October ('fall') months. Overall, mesozooplankton abundance and biomass explained the dominant portion of seabird abundance and diversity indices (richness, Simpson's Index, and evenness), while primary production was only related to seabird richness. These findings underscore the notion that perturbations of ocean productivity and lower trophic level ecosystem constituents influenced by climate change, such as shifts in timing (phenology) and synchronicity (match-mismatch), could impart far-reaching consequences throughout the marine food web.

What are the local impacts of energy systems on marine ecosystem services: a systematic map protocol

Background: Increasing concentrations of atmospheric greenhouse gases (GHG) and its impact on the climate has resulted in many international governments committing to reduce their GHG emissions. The UK, for example, has committed to reducing its carbon emissions by 80% by 2050. Suggested ways of reaching such a target are to increase dependency on offshore wind, offshore gas and nuclear. It is not clear, however, how the construction, operation and decommissioning of these energy systems will impact marine ecosystem services, i.e. the services obtained by people from the natural environment such as food provisioning, climate regulation and cultural inspiration. Research on ecosystem service impacts associated with offshore energy technologies is still in its infancy. The objective of this review is to bolster the evidence base by firstly, recording and describing the impacts of energy technologies at the marine ecosystems and human level in a consistent and transparent way; secondly, to translate these ecosystem and human impacts into ecosystem service impacts by using a framework to ensure consistency and comparability. The output of this process will be an objective synthesis of ecosystem service impacts comprehensive enough to cover different types of energy under the same analysis and to assist in informing how the provision of ecosystem services will change under different energy provisioning scenarios. Methods: Relevant studies will be sourced using publication databases and selected using a set of selection criteria including the identification of: (i) relevant subject populations such as marine and coastal species, marine habitat types and the general public; (ii) relevant exposure types including offshore wind farms, offshore oil and gas platforms and offshore structures connected with nuclear; (iii) relevant outcomes including changes in species structure and diversity; changes in benthic, demersal and pelagic habitats; and changes in cultural services. The impacts will be synthesised and described using a systematic map. To translate these findings into ecosystem service impacts, the Common International Classification of Ecosystem Services (CICES) and Millennium Ecosystem Assessment (MEA) frameworks are used and a detailed description of the steps taken provided to ensure transparency and replicability.

Assessing the sensitivity of subtidal sedimentary habitats to pressures associated with marine activities. Phase 1 Report: Rationale and proposed ecological groupings for Level 5 biotopes against which sensitivity assessments would be best undertaken.

The purpose of this study is to produce a series of Conceptual Ecological Models (CEMs) that represent sublittoral rock habitats in the UK. CEMs are diagrammatic representations of the influences and processes that occur within an ecosystem. They can be used to identify critical aspects of an ecosystem that may be studied further, or serve as the basis for the selection of indicators for environmental monitoring purposes. The models produced by this project are control diagrams, representing the unimpacted state of the environment free from anthropogenic pressures. It is intended that the models produced by this project will be used to guide indicator selection for the monitoring of this habitat in UK waters. CEMs may eventually be produced for a range of habitat types defined under the UK Marine Biodiversity Monitoring R&D Programme (UKMBMP), which, along with stressor models, are designed to show the interactions within impacted habitats, would form the basis of a robust method for indicator selection. This project builds on the work to develop CEMs for shallow sublittoral coarse sediment habitats (Alexander et al 2014). The project scope included those habitats defined as ‘sublittoral rock’. This definition includes those habitats that fall into the EUNIS Level 3 classifications A3.1 Atlantic and Mediterranean high energy infralittoral rock, A3.2 Atlantic and Mediterranean moderate energy infralittoral rock, A3.3 Atlantic and Mediterranean low energy infralittoral rock, A4.1 Atlantic and Mediterranean high energy circalittoral rock, A4.2 Atlantic and Mediterranean moderate energy circalittoral rock, and A4.3 Atlantic and Mediterranean low energy circalittoral rock as well as the constituent Level 4 and 5 biotopes that are relevant to UK waters. A species list of characterising fauna to be included within the scope of the models was identified using an iterative process to refine the full list of species found within the relevant Level 5 biotopes. A literature review was conducted using a pragmatic and iterative approach to gather evidence regarding species traits and information that would be used to inform the models and characterise the interactions that occur within the sublittoral rock habitat. All information gathered during the literature review was entered into a data logging pro-forma spreadsheet that accompanies this report. Wherever possible, attempts were made to collect information from UK-specific peer-reviewed studies, although other sources were used where necessary. All data gathered was subject to a detailed confidence assessment. Expert judgement by the project team was utilised to provide information for aspects of the models for which references could not be sourced within the project timeframe. A multivariate analysis approach was adopted to assess ecologically similar groups (based on ecological and life history traits) of fauna from the identified species to form the basis of the models. A model hierarchy was developed based on these ecological groups. One general control model was produced that indicated the high-level drivers, inputs, biological assemblages, ecosystem processes and outputs that occur in sublittoral rock habitats. In addition to this, seven detailed sub-models were produced, which each focussed on a particular ecological group of fauna within the habitat: ‘macroalgae’, ‘temporarily or permanently attached active filter feeders’, ‘temporarily or permanently attached passive filter feeders’, ‘bivalves, brachiopods and other encrusting filter feeders’, ‘tube building fauna’, ‘scavengers and predatory fauna’, and ‘non-predatory mobile fauna’. Each sub-model is accompanied by an associated confidence model that presents confidence in the links between each model component. The models are split into seven levels and take spatial and temporal scale into account through their design, as well as magnitude and direction of influence. The seven levels include regional to global drivers, water column processes, local inputs/processes at the seabed, habitat and biological assemblage, output processes, local ecosystem functions, and regional to global ecosystem functions. The models indicate that whilst the high level drivers that affect each ecological group are largely similar, the output processes performed by the biota and the resulting ecosystem functions vary both in number and importance between groups. Confidence within the models as a whole is generally high, reflecting the level of information gathered during the literature review. Physical drivers which influence the ecosystem were found to be of high importance for the sublittoral rock habitat, with factors such as wave exposure, water depth and water currents noted to be crucial in defining the biological assemblages. Other important factors such as recruitment/propagule supply, and those which affect primary production, such as suspended sediments, light attenuation and water chemistry and temperature, were also noted to be key and act to influence the food sources consumed by the biological assemblages of the habitat, and the biological assemblages themselves. Output processes performed by the biological assemblages are variable between ecological groups depending on the specific flora and fauna present and the role they perform within the ecosystem. Of particular importance are the outputs performed by the macroalgae group, which are diverse in nature and exert influence over other ecological groups in the habitat. Important output processes from the habitat as a whole include primary and secondary production, bioengineering, biodeposition (in mixed sediment habitats) and the supply of propagules; these in turn influence ecosystem functions at the local scale such as nutrient and biogeochemical cycling, supply of food resources, sediment stability (in mixed sediment habitats), habitat provision and population and algae control. The export of biodiversity and organic matter, biodiversity enhancement and biotope stability are the resulting ecosystem functions that occur at the regional to global scale. Features within the models that are most useful for monitoring habitat status and change due to natural variation have been identified, as have those that may be useful for monitoring to identify anthropogenic causes of change within the ecosystem. Biological, physical and chemical features of the ecosystem have been identified as potential indicators to monitor natural variation, whereas biological factors and those physical /chemical factors most likely to affect primary production have predominantly been identified as most likely to indicate change due to anthropogenic pressures.

High Level Environmental Screening Study for Offshore Wind Farm Developments – Marine Habitats and Species Project

High level environmental screening study for offshore wind farm developments – marine habitats and species This report provides an awareness of the environmental issues related to marine habitats and species for developers and regulators of offshore wind farms. The information is also relevant to other offshore renewable energy developments. The marine habitats and species considered are those associated with the seabed, seabirds, and sea mammals. The report concludes that the following key ecological issues should be considered in the environmental assessment of offshore wind farms developments: • likely changes in benthic communities within the affected area and resultant indirect impacts on fish, populations and their predators such as seabirds and sea mammals; • potential changes to the hydrography and wave climate over a wide area, and potential changes to coastal processes and the ecology of the region; • likely effects on spawning or nursery areas of commercially important fish and shellfish species; • likely effects on mating and social behaviour in sea mammals, including migration routes; • likely effects on feeding water birds, seal pupping sites and damage of sensitive or important intertidal sites where cables come onshore; • potential displacement of fish, seabird and sea mammals from preferred habitats; • potential effects on species and habitats of marine natural heritage importance; • potential cumulative effects on seabirds, due to displacement of flight paths, and any mortality from bird strike, especially in sensitive rare or scarce species; • possible effects of electromagnetic fields on feeding behaviour and migration, especially in sharks and rays, and • potential marine conservation and biodiversity benefits of offshore wind farm developments as artificial reefs and 'no-take' zones. The report provides an especially detailed assessment of likely sensitivity of seabed species and habitats in the proposed development areas. Although sensitive to some of the factors created by wind farm developments, they mainly have a high recovery potential. The way in which survey data can be linked to Marine Life Information Network (MarLIN) sensitivity assessments to produce maps of sensitivity to factors is demonstrated. Assessing change to marine habitats and species as a result of wind farm developments has to take account of the natural variability of marine habitats, which might be high especially in shallow sediment biotopes. There are several reasons for such changes but physical disturbance of habitats and short-term climatic variability are likely to be especially important. Wind farm structures themselves will attract marine species including those that are attached to the towers and scour protection, fish that associate with offshore structures, and sea birds (especially sea duck) that may find food and shelter there. Nature conservation designations especially relevant to areas where wind farm might be developed are described and the larger areas are mapped. There are few designated sites that extend offshore to where wind farms are likely to be developed. However, cable routes and landfalls may especially impinge on designated sites. The criteria that have been developed to assess the likely marine natural heritage importance of a location or of the habitats and species that occur there can be applied to survey information to assess whether or not there is anything of particular marine natural heritage importance in a development area. A decision tree is presented that can be used to apply ‘duty of care’ principles to any proposed development. The potential ‘gains’ for the local environment are explored. Wind farms will enhance the biodiversity of areas, could act as refugia for fish, and could be developed in a way that encourages enhancement of fish stocks including shellfish.

Levels of glucose and triglycerides in seminal plasma and spermatic motility in guinea pig fed with 10% more in digestible energy

The objective the study was to determine the levels of glucose and triglycerides in seminal plasma of 10 guinea pigs, which were fed for a period of 2 months with a diet containing 10% more ED. The level of glucose found in seminal plasma was 11.59 ± 0.5 mg/dL and triglyceride value was 55.95 ± 3.2 mg/dL, while the motility was 97% on average. We conclude that in guinea pigs the levels both glucose and triglycerides were increased by major level of ED in feed, but the spermatic motility was not.

Free energy and molecular dynamics calculations for the cubic-tetragonal phase transition in zirconia

The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are calculated using an empirical, self-consistent, orthogonal tight-binding model, which includes atomic polarizabilities up to the quadrupolar level. A first set of standard MD calculations shows that, on increasing temperature, one particular vibrational frequency softens. The temperature evolution of the free-energy surfaces around the phase transition is then studied with a second set of calculations. These combine the thermodynamic integration technique with constrained MD simulations. The results seem to support the thesis of a second-order phase transition but with unusual, very anharmonic behavior above the transition temperature.

Energy levels and radiative rates for transitions in Ar XIII, Ar XIV and Ar XV

Energies for 524 levels of Ar XIII, 460 levels of Ar XIV and 156 levels of Ar XV have been calculated using the GRASP code of Dyall et al. (1989). Additionally, radiative rates, oscillator strengths, and line strengths are calculated for all electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transitions among these levels. Comparisons are made with the limited results available in the literature, and the accuracy of the data is assessed. Our energy levels are estimated to be accurate to better than 1%, whereas results for other parameters are probably accurate to better than 20%. Additionally, the level lifetimes derived from our radiative rates are in excellent agreement with measured values.

Energy levels and transition probabilities for nitrogen-like Fe xx

Energies of the 700 lowest levels in Fe XX have been obtained using the multiconfiguration Dirac-Fock method. Configuration interaction method on the basis set of transformed radial orbitals with variable parameters taking into account relativistic corrections in the Breit-Pauli approximation was used to crosscheck our presented results. Transition probabilities, oscillator and line strengths are presented for electric dipole (E1), electric quadrupole (E2) and magnetic dipole (M1) transitions among these levels. The total radiative transition probabilities from each level are also provided. Results are compared with data compiled by NIST and with other theoretical work.

Light emission from scanning tunnelling microscope on polycrystalline Au films - what is happening at the single-grain level?

When operated with a metallic tip and sample the scanning tunnelling microscope constitutes a nanoscale, plasmonic light source yielding broadband emission up to a photon energy determined by the applied bias. The emission is due to tunnelling electron excitation and subsequent radiative decay of localized plasmon modes, which can be on the lateral scale of a single metal grain (similar to 25 nm) or less. For a Au-tip/Au-polycrystalline sample under ambient conditions it is found that the intensity and spectral content of the emitted light are not dependent on the lateral grain dimension, but are predominantly determined by the tip geometry. However, the intensity increases strongly with increasing film thickness (grain depth) up to 20-25 nm or approximately the skin depth of the Au film. Photon maps can show less emissive grains and two classes of this occurrence are distinguished. The first is geometrical in origin - a double-tip structure in this case - while the second is due to a contamination-induced lowering of the local work function that causes the tunnel gap to increase. It is suggested that differences in work-function lowering between grains presenting different crystalline facets, combined with an exponential decay in emitted light intensity with tip - sample distance, leads to grain contrast. These results are relevant to tip-enhanced Raman scattering and the fabrication of micro/nano-scale planar, light-emitting tunnel devices.

Energy efficiency in gait, activity, participation, and health status in children with cerebral palsy

The aim of the study was to establish if a relationship exists between the energy efficiency of gait, and measures of activity limitation, participation restriction, and health status in a representative sample of children with cerebral palsy (CP). Secondary aims were to investigate potential differences between clinical subtypes and gross motor classification, and to explore other relationships between the measures under investigation. A longitudinal study of a representative sample of 184 children with ambulant CP was conducted (112 males, 72 females; 94 had unilateral spastic C P, 84 had bilateral spastic C P, and six had non-spastic forms; age range 4-17y; Gross Motor Function Classification System Level I, n=57; Level II, n=91; Level III, n=22; and Level IV, n=14); energy efficiency (oxygen cost) during gait, activity limitation, participation restriction, and health status were recorded. Energy efficiency during gait was shown to correlate significantly with activity limitations; no relationship between energy efficiency during gait was found with either participation restriction or health status. With the exception of psychosocial health, all other measures showed significant differences by clinical subtype and gross motor classification. The energy efficiency of walking is not reflective of participation restriction or health status. Thus, therapies leading to improved energy efficiency may not necessarily lead to improved participation or general health.

Energy levels and radiative rates for transitions in Mg-like iron, cobalt and nickel

Energy levels and radiative rates for electric dipole (E1) transitions among the lowest 141 levels of the (IS2 2s(2) 2P(6)) 3l(2) , 3l3l', and 3l4l configurations of Fe XV, Co XVI, and Ni XVII are calculated through the CIV3 code using extensive configuration-interact ion (CI) wavefunctions. The important relativistic effects are included through the Breit-Pauli approximation. In order to keep the calculated energy splittings close to the experimental values, we have made small adjustments to the diagonal elements of the Hamiltonian matrices. The energy levels, including their orderings, are in excellent agreement with the available experimental results for all three ions. However, experimental energies are only available for a few levels. Since mixing among some levels is found to be very strong, it becomes difficult to identify these uniquely. Additionally, some discrepancies with other theoretical work (particularly for Ni XVII) are very large. Therefore, in order to confirm the level ordering as well as to assess the accuracy of energy levels and radiative rates, we have performed two other independent calculations using the GRASP and FAC codes. These codes are fully relativistic, but the CI in the calculations is limited to the basic (minimum) configurations only. This enables us to assess the importance of including elaborate Cl for moderately charged ions. Additionally, we report results for electric quadrupole (E2), magnetic dipole (MI), and magnetic quadrupole (M2) transitions, and list lifetimes for all levels. Comparisons are made with other available experimental and theoretical results, and the accuracy of the present results is assessed. (c) 2007 Elsevier Inc. All rights reserved.

Population-based local search for protein folding simulation in the MJ energy model and cubic lattices

We present experimental results on benchmark problems in 3D cubic lattice structures with the Miyazawa-Jernigan energy function for two local search procedures that utilise the pull-move set: (i) population-based local search (PLS) that traverses the energy landscape with greedy steps towards (potential) local minima followed by upward steps up to a certain level of the objective function; (ii) simulated annealing with a logarithmic cooling schedule (LSA). The parameter settings for PLS are derived from short LSA-runs executed in pre-processing and the procedure utilises tabu lists generated for each member of the population. In terms of the total number of energy function evaluations both methods perform equally well, however. PLS has the potential of being parallelised with an expected speed-up in the region of the population size. Furthermore, both methods require a significant smaller number of function evaluations when compared to Monte Carlo simulations with kink-jump moves. (C) 2009 Elsevier Ltd. All rights reserved.

Low-energy electron attachment to chloroform (CHCl3) molecules: A joint experimental and theoretical study

Results from a joint experimental and theoretical study of electron attachment to chloroform (CHCl3) molecules in the gas phase are reported. In an electron swarm study involving a pulsed Townsend technique with equal gas and electron temperatures, accurate attachment rate coefficients were determined over the temperature range 295-373 K; they show an Arrhenius-type rise with increasing temperature, corresponding to an activation energy of 0.11 (1) eV. In a high resolution electron beam experiment involving two versions of the laser photoelectron attachment method, the relative cross section for Cl- formation from CHCl3 over the energy range 0.001-1.25 eV at the gas temperature T-G = 300 K was measured. It exhibits clear downward cusp structure at the threshold for excitation of one quantum of the vibrational symmetric deformation mode nu(3), indicating that this mode is active in the primary attachment process. With reference to our thermal attachment rate coefficient k(T = 300 K) = 3.9(2) x 10(-9) cm(3) s(-1), a new highly resolved absolute attachment cross section for T-G = 300 K was determined. This cross section is extended to higher energies by measurements, carried out with a pulsed electron beam apparatus which also provided new data for the distinctly weaker fragment anions HCl2- and CCl2-. The resulting total absolute cross section for anion formation is used to calculate the dependence of the attachment rate coefficient k(T-e;T-G) on electron temperature T-e over the range 50-15000 K at the fixed gas temperature T-G = 300 K. In addition, we report the dependence of the relative cross section for Cl- formation on gas temperature T-G = 310-435 K). For comparison with the experimental data, R-matrix calculations have been carried out for the dominant anion channel Cl-. The results recover the main experimental observations and predict the dependence of the DEA cross section on the initial vibrational level nu(3) and on the vibrational temperature. Our results are compared with those of previous electron beam and electron swarm experiments.