Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models

An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band description in comparison to a non orthogonal model including s and d bands. The transferability of our models is tested against known properties including the segregation energies of hydrogen to vacancies and to surfaces of iron. In many cases agreement is remarkably good, opening up the way to quantum mechanical atomistic simulation of the effects of hydrogen on mechanical properties.

Electromagnetic pulse compression and energy localization in quantum plasmas

The evolution of the intensity of a relativistic laser beam propagating through a dense quantum plasma is investigated, by considering different plasma regimes. A cold quantum fluid plasma and then a thermal quantum description(s) is (are) adopted, in comparison with the classical case of reference. Considering a Gaussian beam cross-section, we investigate both the longitudinal compression and lateral/longitudinal localization of the intensity of a finite-radius electromagnetic pulse. By employing a quantum plasma fluid model in combination with Maxwell's equations, we rely on earlier results on the quantum dielectric response, to model beam-plasma interaction. We present an extensive parametric investigation of the dependence of the longitudinal pulse compression mechanism on the electron density in cold quantum plasmas, and also study the role of the Fermi temperature in thermal quantum plasmas. Our numerical results show pulse localization through a series of successive compression cycles, as the pulse propagates through the plasma. A pulse of 100 fs propagating through cold quantum plasma is compressed to a temporal size of approximate to 1.35 attosecond and a spatial size of approximate to 1.08 10(-3) cm. Incorporating Fermi pressure via a thermal quantum plasma model is shown to enhance localization effects. A 100 fs pulse propagating through quantum plasma with a Fermi temperature of 350 K is compressed to a temporal size of approximate to 0.6 attosecond and a spatial size of approximate to 2.4 10(-3) cm. (c) 2010 Elsevier B.V. All rights reserved.

Ion channel gates: comparative analysis of energy barriers.

The energetic profile of an ion translated along the axis of an ion channel should reveal whether the structure corresponds to a functionally open or closed state of the channel. In this study, we explore the combined use of Poisson–Boltzmann electrostatic calculations and evaluation of van der Waals interactions between ion and pore to provide an initial appraisal of the gating state of a channel. This approach is exemplified by its application to the bacterial inward rectifier potassium channel KirBac3.1, where it reveals the closed gate to be formed by a ring of leucine (L124) side chains. We have extended this analysis to a comparative survey of gating profiles, including model hydrophobic nanopores, the nicotinic acetylcholine receptor, and a number of potassium channel structures and models. This enables us to identify three gating regimes, and to show the limitation of this computationally inexpensive method. For a (closed) gate radius of 0.4 nm

An understanding of chemoselective hydrogenation on crotonaldehyde over Pt(111) in the free energy landscape: The microkinetics study based on first-principles calculations

Microkinetic model is developed in the free energy landscape based on density functional theory (DFT) to quantitatively investigate the reaction mechanism of chemoselective partial hydrogenation of crotonaldehyde to crotyl alcohol over Pt(1 1 1) at the temperature of 353 K. Three different methods (mobile, immobile and collision theory models) were carried out to obtain free energy barrier of adsorption/desorption processes. The results from mobile and collision theory models are similar. The calculated TOFs from both models are close to the experiment value. However, for the immobile model, in which the free energy barrier of desorption approaches the energy barrier, the calculated TOF is 2 orders of magnitude lower than the other models. The difficulty of adsorption/ desorption may be overestimated in the immobile model. In addition, detailed analyses show that for the surface hydrogenation elementary steps, the entropy and internal energy effects are small under the reaction condition, while the zero-point-energy (ZPE) correction is significant, especially for the multi-step hydrogenation reaction. The total energy with the ZPE correction approaches to the full free energy calculation for the surface reaction under the reaction condition. (c) 2011 Elsevier B.V. All rights reserved.

Quantifying the Energy & carbon emissions implications of a 10% electric vehicles target

EU Directive 2009/28/EC on Renewable Energy requires each Member State to ensure 10% of transport energy (excluding aviation and marine transport) comes from renewable sources by 2020 (10% RES-T target). In addition to the anticipated growth in biofuels, this target is expected to be met by the increased electrification of transport coupled with a growing contribution from renewable energy to electricity generation. Energy use in transport accounted for nearly half of Ireland’s total final energy demand and about a third of energy-related carbon dioxide emissions in 2007. Energy use in transport has grown by 6.3% per annum on average in the period 1990 – 2007. This high share and fast growth relative to other countries highlights the challenges Ireland faces in meeting ambitious renewable energy targets. The Irish Government has set a specific target for Electric Vehicles (EV) as part of its strategy to deliver the 10% RES-T target. By 2020, 10% of all vehicles in its transport fleet are to be powered by electricity. This paper quantifies the impacts on energy and carbon dioxide emissions of this 10% EV target by 2020. In order to do this an ‘EV Car Stock’ model was developed to analyse the historical and future make-up of the passenger car portion of the fleet to 2025. Three scenarios for possible take-up in EVs were examined and the associated energy and emissions impacts are quantified. These impacts are then compared to Ireland’s 10% RES-T target and greenhouse gas (GHG) emissions reduction targets for 2020. Two key findings of the study are that the 10% EV target contributes 1.7% to the 10% RES-T target by 2020 and 1.4% to the 20% reduction in Non-ETS emissions by 2020 relative to 2005.

Recent fast electron energy transport experiments relevant to fast ignition inertial fusion

A number of experiments have been undertaken at the Rutherford Appleton Laboratory that were designed to investigate the physics of fast electron transport relevant to fast ignition inertial fusion. The laser, operating at a wavelength of 1054 nm, provided pulses of up to 350 J of energy on target in a duration that varied in the range 0.5-5 ps and a focused intensity of up to 10(21) W cm(-2). A dependence of the divergence of the fast electron beam with intensity on target has been identified for the first time. This dependence is reproduced in two-dimensional particle-in-cell simulations and has been found to be an intrinsic property of the laser-plasma interaction. A number of ideas to control the divergence of the fast electron beam are described. The fractional energy transfer to the fast electron beam has been obtained from calibrated, time-resolved, target rear-surface radiation temperature measurements. It is in the range 15-30%, increasing with incident laser energy on target. The fast electron temperature has been measured to be lower than the ponderomotive potential energy and is well described by Haines' relativistic absorption model.

Energy distributions of copper ions and atoms sputtered by atomic and molecular ions

Non-resonant multiphoton ionization combined with quadrupole and time-of-flight analysis has been used to study sputtering by both atomic and molecular ion beams. The mass spectra and energy distributions of both sputtered atoms and secondary ions produced by 3.6 keV Ar+, N+, N-2(+), CF2+ and CF3+ ion bombardment at 45 degrees to a polycrystalline copper target have been measured. The energy distributions of the copper ions and atoms are found to be different and quite complex. The ion distributions can generally be described by a linear collision cascade model, with possible evidence for a knock-on contribution. The sputtered atom distributions are partially described by a combination of linear collision cascade and dense cascade (thermal spike) models. This is interpreted as support for a time-evolving sputtering mechanism.

Modelling gas storage with compressed air energy storage in a system with large wind penetrations

Installed wind capacity in the European Union is expected to continue to increase due to renewable energy targets and obligations to reduce greenhouse gas emissions. Renewable energy sources such as wind power are variable sources of power. Energy storage technologies are useful to manage the issues associated with variable renewable energy sources and align non-dispatchable renewable energy generation with load demands. Energy storage technologies can play different roles in electric power systems and can be used in each of the steps of the electric power supply chain. Moreover, large scale energy storage systems can act as renewable energy integrators by smoothening the variability of large penetrations of wind power. Compress Air Energy Storage is one such technology. The aim of this paper is to examine the technical and economic feasibility of a combined gas storage and compressed air energy storage facility in the all-island Single Electricity Market of Northern Ireland and the Republic of Ireland in order to optimise power generation and wind power integration. This analysis is undertaken using the electricity market software PLEXOS ® for power systems by developing a model of a combined facility in 2020.

Energy levels, wavefunction compositions and electric dipole transitions in neutral Ca

A configuration-interaction approach, based on the use of B-spline basis sets combined with a model potential including monoelectronic and dielectronic core polarization effects, is employed to calculate term energies and wavefunctions for neutral Ca. Results are reported for singlet and triplet bound states, and some quasi-bound states above the lowest ionization limit, with angular momentum up to L = 4. Comparison with experiment and with other theoretical results shows that this method yields the most accurate energy values for neutral Ca obtained to date. Wavefunction compositions, necessary for labelling the levels, and the effects of semi-empirical polarization potentials on the wavefunctions are discussed, as are some recent identifications of doubly-excited states. It is shown that taking into account dielectronic core polarization changes the energies of the lowest terms in Ca significantly, in general by a few hundred cm(-1), the effect decreasing rapidly for the higher bound states. For Rydberg states with n approximate to 7 the accuracy of the results is often better than a few cm(-1). For series members (or perturbers) with a pronounced 3d character the error can reach 150 cm(-1). The wavefunctions are used to calculate oscillator strengths and lifetimes for a number of terms and these are compared with existing measurements. The agreement is good but points to a need for improved measurements.

The technical merits of turbogenerating shown through the design, validation and implementation of a 1 dimensional engine model

Turbocompounding is the process of recovering a proportion of an engine’s fuel energy that would otherwise be lost in the exhaust process and adding it to the output power. This was first seen in the 1930s and is carried out by coupling an exhaust gas turbine to the crankshaft of a reciprocating engine. It has since been recognised that coupling the power turbine to an electrical generator instead of the crankshaft has the potential to reduce the fuel consumption further with the added flexibility of being able to decide how this recovered energy is used. The electricity generated can be used in automotive applications to assist the crankshaft using a flywheel motor generator or to power ancillaries that would otherwise have run off the crankshaft. In the case of stationary power plants, it can assist the electrical power output. Decoupling the power turbine from the crankshaft and coupling it to a generator allows the power electronics to control the turbine speed independently in order to optimise the specific fuel consumption for different engine operating conditions. This method of energy recapture is termed ‘turbogenerating’.

This paper gives a brief history of turbocompounding and its thermodynamic merits. It then moves on to give an account of the validation of a turbogenerated engine model. The model is then used to investigate what needs to be done to an engine when a turbogenerator is installed. The engine being modelled is used for stationary power generation and is fuelled by an induced biogas with a small portion of palm oil being injected into the cylinder to initiate combustion by compression ignition. From these investigations, optimum settings were found that result in a 10.90% improvement in overall efficiency. These savings relate to the same engine without a turbogenerator installed operating with fixed fuelling.

Cities Ready for Energy Crises - Building Urban energy Resilience

Various sources indicate that threats to modern cities lie in the availability of essential streams, among which energy. Most cities are strongly reliant on fossil fuels; not one case of a fully self-sufficient city is known. Engineering resilience is the rate at which a system returns to a single steady or cyclic state following a perturbation. Certain resilience, for the duration of a crisis, would improve the urban capability to survive such a period without drastic measures.
The capability of cities to prepare for and respond to energy crises in the near future is supported by greater or temporary self-sufficiency. The objective of the underlying research is a model for a city – including its surrounding rural area – that can sustain energy crises. Therefore, accurate monitoring of the current urban metabolism is needed for the use of energy. This can be used to pinpoint problem areas. Furthermore, a sustainable energy system is needed, in which the cycle is better closed. This will require a three-stepped approach of energy savings, energy exchange and sustainable energy generation. Essential is the capacity to store energy surpluses for periods of shortage (crises).
The paper discusses the need for resilient cities and the approach to make cities resilient to energy crises.

The analysis of large-scale turbulence characteristics in the Indonesian seas derived from a regional model based on the Princeton Ocean Model

Turbulence characteristics in the Indonesian seas on the horizontal scale of order of 100 km were calculated with a regional model of the Indonesian seas circulation in the area based on the Princeton Ocean Model (POM). As is well known, the POM incorporates the Mellor–Yamada turbulence closure scheme. The calculated characteristics are: twice the turbulence kinetic energy per unit mass, <i>q</i>²; the turbulence master scale, &ell;; mixing coefficients of momentum, <i>K</i>_M; and temperature and salinity, <i>K</i>_H; etc. The analyzed turbulence has been generated essentially by the shear of large-scale ocean currents and by the large-scale wind turbulence. We focused on the analysis of turbulence around important topographic features, such as the Lifamatola Sill, the North Sangihe Ridge, the Dewakang Sill, and the North and South Halmahera Sea Sills. In general, the structure of turbulence characteristics in these regions turned out to be similar. For this reason, we have carried out a detailed analysis of the Lifamatola Sill region because dynamically this region is very important and some estimates of mixing coefficients in this area are available. <br><br> Briefly, the main results are as follows. The distribution of <i>q</i>² is quite adequately reproduced by the model. To the north of the Lifamatola Sill (in the Maluku Sea) and to the south of the Sill (in the Seram Sea), large values of <i>q</i>² occur in the deep layer extending several hundred meters above the bottom. The observed increase of <i>q</i>² near the very bottom is probably due to the increase of velocity shear and the corresponding shear production of <i>q</i>² very close to the bottom. The turbulence master scale, &ell;, was found to be constant in the main depth of the ocean, while &ell; rapidly decreases close to the bottom, as one would expect. However, in deep profiles away from the sill, the effect of topography results in the &ell; structure being unreasonably complicated as one moves towards the bottom. Values of 15 to 20 × 10^&minus;4 m² s^-1 were obtained for <i>K</i>_M and <i>K</i>_H in deep water in the vicinity of the Lifamatola Sill. These estimates agree well with basin-scale averaged values of 13.3 × 10^&minus;4 m² s^-1 found diagnostically for <i>K</i>_H in the deep Banda and Seram Seas (Gordon et al., 2003) and a value of 9.0 × 10^&minus;4 m² s^-1 found diagnostically for <i>K</i>_H for the deep Banda Sea system (van Aken et al., 1988). The somewhat higher simulated values can be explained by the presence of steep topography around the sill.

The use of Ecological and Carbon Footprint Analysis in regional policy making: application and insights using the REAP model

This paper builds on and extends previous research to contribute to ongoing discussion on the use of resource and carbon accounting tools in regional policy making. The Northern Visions project has produced the first evidence-based footpath setting out the actions that need to be taken to achieve the step changes in the Ecological and Carbon Footprint of Northern Ireland. A range of policies and strategies were evaluated using the Resources and Energy Analysis Programme. The analysis provided the first regional evidence base that current sustainable development policy commitments would not lead to the necessary reductions in either the Ecological Footprint or carbon dioxide emissions. Building on previous applications of Ecological Footprint analysis in regional policy making, the research has demonstrated that there is a valuable role for Ecological and Carbon Footprint Analysis in policy appraisal. The use of Ecological and Carbon Footprint Analysis in regional policy making has been evaluated and recommendations made on ongoing methodological development. The authors hope that the research can provide insights for the ongoing use Ecological and Carbon Footprint Analysis in regional policy making and help set out the priorities for research to support this important policy area

Development of an in vitro model for study of the efficacy of ischemic preconditioning in human skeletal muscle against ischemia-reperfusion injury

Ischemia-reperfusion (I/R) injury causes skeletal muscle infarction and ischemic preconditioning (IPC) augments ischemic tolerance in animal models. To date, this has not been demonstrated in human skeletal muscle. This study aimed to develop an in vitro model to investigate the efficacy of simulated IPC in human skeletal muscle. Human skeletal muscle strips were equilibrated in oxygenated Krebs-Henseleit-HEPES buffer (37 degrees C). Aerobic and reperfusion phases were simulated by normoxic incubation and reoxygenation, respectively. Ischemia was simulated by hypoxic incubation. Energy store, cell viability, and cellular injury were assessed using ATP, 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT), and lactate dehydrogenase (LDH) assays, respectively. Morphological integrity was assessed using electron microscopy. Studies were designed to test stability of the preparation (n = 5-11) under normoxic incubation over 24 h; the effect of 1, 2, 3, 4, or 6 h hypoxia followed by 2 h of reoxygenation; and the protective effect of hypoxic preconditioning (HPC; 5 min of hypoxia/5 min of reoxygenation) before 3 h of hypoxia/2 h of reoxygenation. Over 24 h of normoxic incubation, muscle strips remained physiologically intact as assessed by MTT, ATP, and LDH assays. After 3 h of hypoxia/2 h of reoxygenation, MTT reduction levels declined to 50.1 +/- 5.5% (P <0.05). MTT reduction levels in HPC (82.3 +/- 10.8%) and normoxic control (81.3 +/- 10.2%) groups were similar and higher (P <0.05) than the 3 h of hypoxia/2 h of reoxygenation group (45.2 +/- 5.8%). Ultrastructural morphology was preserved in normoxic and HPC groups but not in the hypoxia/reoxygenation group. This is the first study to characterize a stable in vitro model of human skeletal muscle and to demonstrate a protective effect of HPC in human skeletal muscle against hypoxia/reoxygenation-induced injury.