The phase diagram of water at negative pressures: Virtual ices

The phase diagram of water at negative pressures as obtained from computer simulations for two models of water, TIP4P/2005 and TIP5P is presented. Several solid structures with lower densities than ice Ih, so-called virtual ices, were considered as possible candidates to occupy the negative pressure region of the phase diagram of water. In particular the empty hydrate structures sI, sII, and sH and another, recently proposed, low-density ice structure. The relative stabilities of these structures at 0 K was determined using empirical water potentials and density functional theory calculations. By performing free energy calculations and Gibbs-Duhem integration the phase diagram of TIP4P/2005 was determined at negative pressures. The empty hydrates sII and sH appear to be the stable solid phases of water at negative pressures. The phase boundary between ice Ih and sII clathrate occurs at moderate negative pressures, while at large negative pressures sH becomes the most stable phase. This behavior is in reasonable agreement with what is observed in density functional theory calculations.

LINEAR ACCELERATION EMISSION IN PULSAR MAGNETOSPHERES

Linear acceleration emission occurs when a charged particle is accelerated parallel to its velocity. We evaluate the spectral and angular distribution of this radiation for several special cases, including constant acceleration (hyperbolic motion) of finite duration. Based on these results, we find the following general properties of the emission from an electron in a linear accelerator that can be characterized by an electric field E acting over a distance L: (1) the spectrum extends to a cutoff frequency (h) over bar omega(c)/mc(2) approximate to L(E/E(Schw))(2)/(lambda) over bar (C), where E(Schw) = 1.3 x 10(18) V m(-1) is the Schwinger critical field and (lambda) over bar (C) = (h) over bar /mc = 3.86 x 10(-13) m is the Compton wavelength of the electron, (2) the total energy emitted by a particle traversing the accelerator is 4/3 alpha(f)(h) over bar omega(c) in accordance with the standard Larmor formula where alpha(f) is the fine-structure constant, and (3) the low frequency spectrum is flat for hyperbolic trajectories, but in general depends on the details of the accelerator. We also show that linear acceleration emission complements curvature radiation in the strongly magnetized pair formation regions in pulsar magnetospheres. It dominates when the length L of the accelerator is less than the formation length rho/gamma of curvature photons, where rho is the radius of curvature of the magnetic field lines and gamma the Lorentz factor of the emitting particle. In standard static models of pair creating regions linear acceleration emission is negligible, but it is important in more realistic dynamical models in which the accelerating field fluctuates on a short length scale.

ESTIMATION OF PURITY FOR A QUANTUM HARMONIC OSCILLATOR INITIALLY PREPARED IN A DISPLACED THERMAL STATE

We address the estimation of purity for a quantum oscillator initially prepared in a displaced thermal state and probed by a suitably prepared qubit interacting with the oscillator via Jaynes-Cummings Hamiltonian without the rotating-wave approximation. We evaluate the quantum Fisher information (QFI) and show that optimal estimation of purity can be achieved by measuring the population of the qubit after a properly chosen interaction time. We also address the estimation of purity at fixed total energy and show that the corresponding precision is independent of the presence of a coherent amplitude.

SN 2009N: linking normal and subluminous Type II-P Sne

We present ultraviolet, optical, near-infrared photometry and spectroscopy of SN 2009N in NGC 4487. This object is a Type II-P supernova with spectra resembling those of subluminous II-P supernovae, while its bolometric luminosity is similar to that of the intermediate-luminosity SN 2008in. We created SYNOW models of the plateau phase spectra for line identification and to measure the expansion velocity. In the near-infrared spectra we find signs indicating possible weak interaction between the supernova ejecta and the pre-existing circumstellar material. These signs are also present in the previously unpublished near-infrared spectra of SN 2008in. The distance to SN 2009N is determined via the expanding photosphere method and the standard candle method as D = 21.6 ± 1.1 Mpc. The produced nickel-mass is estimated to be ∼0.020 ± 0.004 M⊙. We infer the physical properties of the progenitor at the explosion through hydrodynamical modelling of the observables. We find the values of the total energy as ∼0.48 × 1051 erg, the ejected mass as ∼11.5 M⊙, and the initial radius as ∼287 R⊙.

On transition rates in surface hopping

Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for nonadiabatic molecular dynamics. Despite its empirical effectiveness and popularity, a rigorous derivation of TSH as the classical limit of a combined quantum electron-nuclear dynamics is still missing. In this work, we aim to elucidate the theoretical basis for the widely used hopping rules. Naturally, we concentrate thereby on the formal aspects of the TSH. Using a Gaussian wave packet limit, we derive the transition rates governing the hopping process at a simple avoided level crossing. In this derivation, which gives insight into the physics underlying the hopping process, some essential features of the standard TSH algorithm are retrieved, namely (i) non-zero electronic transition rate ("hopping probability") at avoided crossings; (ii) rescaling of the nuclear velocities to conserve total energy; (iii) electronic transition rates linear in the nonadiabatic coupling vectors. The well-known Landau-Zener model is then used for illustration. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4770280]

Massive MIMO with Optimal Power and Training Duration Allocation

We consider the uplink of massive multicell multiple-input multiple-output systems, where the base stations (BSs), equipped with massive arrays, serve simultaneously several terminals in the same frequency band. We assume that the BS estimates the channel from uplink training, and then uses the maximum ratio combining technique to detect the signals transmitted from all terminals in its own cell. We propose an optimal resource allocation scheme which jointly selects the training duration, training signal power, and data signal power in order to maximize the sum spectral efficiency, for a given total energy budget spent in a coherence interval. Numerical results verify the benefits of the optimal resource allocation scheme. Furthermore, we show that more training signal power should be used at low signal-to-noise ratio (SNRs), and vice versa at high SNRs. Interestingly, for the entire SNR regime, the optimal training duration is equal to the number of terminals.

Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules

As is now well established, a first order expansion of the Hohenberg-Kohn total energy density functional about a trial input density, namely, the Harris-Foulkes functional, can be used to rationalize a non self consistent tight binding model. If the expansion is taken to second order then the energy and electron density matrix need to be calculated self consistently and from this functional one can derive a charge self consistent tight binding theory. In this paper we have used this to describe a polarizable ion tight binding model which has the benefit of treating charge transfer in point multipoles. This admits a ready description of ionic polarizability and crystal field splitting. It is necessary in constructing such a model to find a number of parameters that mimic their more exact counterparts in the density functional theory. We describe in detail how this is done using a combination of intuition, exact analytical fitting, and a genetic optimization algorithm. Having obtained model parameters we show that this constitutes a transferable scheme that can be applied rather universally to small and medium sized organic molecules. We have shown that the model gives a good account of static structural and dynamic vibrational properties of a library of molecules, and finally we demonstrate the model's capability by showing a real time simulation of an enolization reaction in aqueous solution. In two subsequent papers, we show that the model is a great deal more general in that it will describe solvents and solid substrates and that therefore we have created a self consistent quantum mechanical scheme that may be applied to simulations in heterogeneous catalysis.

Analysis of electric vehicle charging using the traditional generation expansion planning analysis tool WASP-IV

Electric vehicles (EV) are proposed as a measure to reduce greenhouse gas emissions in transport and support increased wind power penetration across modern power systems. Optimal benefits can only be achieved, if EVs are deployed effectively, so that the exhaust emissions are not substituted by additional emissions in the electricity sector, which can be implemented using Smart Grid controls. This research presents the results of an EV roll-out in the all island grid (AIG) in Ireland using the long term generation expansion planning model called the Wien Automatic System Planning IV (WASP-IV) tool to measure carbon dioxide emissions and changes in total energy. The model incorporates all generators and operational requirements while meeting environmental emissions, fuel availability and generator operational and maintenance constraints to optimize economic dispatch and unit commitment power dispatch. In the study three distinct scenarios are investigated base case, peak and off-peak charging to simulate the impacts of EV’s in the AIG up to 2025.

Regional integration of biogas – developing an intersectoral research action plan for Northern Ireland

Bioenergy is a key component of the European Union long term energy strategy across all sectors, with a target contribution of up to 14% of the energy mix by 2020. It is estimated that there is the potential for 1TWh of primary energy from biogas per million persons in Europe, derived from agricultural by-products and waste. With an agricultural sector that accounts for 75% of land area and a large number of advanced engineering firms, Northern Ireland is a region with considerable potential for an integrated biogas industry. Northern Ireland is also heavily reliant on imported fossil fuels. Despite this, the industry is underdeveloped and there is a need for a collaborative approach from research, business and policy-makers across all sectors to optimise Northern Ireland’s abundant natural resources. ‘Developing Opportunities in Bio-Energy’ (i.e. Do Bioenergy) is a recently completed project that involved both academic and specialist industrial partners. The aim was to develop a biogas research action plan for 2020 to define priorities for intersectoral regional development, co-operation and knowledge transfer in the field of production and use of biogas. Consultations were held with regional stakeholders and working groups were established to compile supporting data, decide key objectives and implementation activities. Within the context of this study it was found that biogas from feedstocks including grass, agricultural slurry, household and industrial waste have the potential to contribute from 2.5% to 11% of Northern Ireland’s total energy consumption. The economics of on-farm production were assessed, along with potential markets and alternative uses for biogas in sectors such as transport, heat and electricity. Arising from this baseline data, a Do Bioenergy was developed. The plan sets out a strategic research agenda, and details priorities and targets for 2020. The challenge for Northern Ireland is how best to utilise the biogas – as electricity, heat or vehicle fuel and in what proportions. The research areas identified were: development of small scale solutions for biogas production and use; solutions for improved nutrient management; knowledge supporting and developing the integration of biogas into the rural economy; and future crops and bio-based products. The human resources and costs for the implementation were estimated as 80 person-years and £25 million respectively. It is also clear that the development of a robust bio-gas sector requires some reform of the regulatory regime, including a planning policy framework and a need to address social acceptance issues. The Action Plan was developed from a regional perspective but the results may be applicable to other regions in Europe and elsewhere. This paper presents the methodology, results and analysis, and discussion and key findings of the Do Bioenergy report for Northern Ireland.

Crush responses of composite cylinder under quasi-static and dynamic loading

Despite the abundance of studies investigating the performance of composite structures under crush loading, disagreement remains in the literature regarding the effect of increased strain rate on the crush response. This study reports an experimental investigation of the behaviour of a carbon-epoxy composite energy absorber under static and dynamic loading with a strain rate of up to 100s^-1. Consistent damage modes and measured force responses were obtained in samples tested under the same strain rate. The energy absorption was found to be independent of strain rate as the total energy absorption appeared to be largely associated with fibre-dominated fracture, which is independent of strain rate within the studied range. The results from this study are beneficial for the design of energy absorbing structures.

SN 2009ib: a Type II-P supernova with an unusually long plateau

We present optical and near-infrared photometry and spectroscopy of SN 2009ib, a Type II-P supernova in NGC 1559. This object has moderate brightness, similar to those of the intermediate-luminosity SNe 2008in and 2009N. Its plateau phase is unusually long, lasting for about 130 d after explosion. The spectra are similar to those of the subluminous SN 2002gd, with moderate expansion velocities. We estimate the Ni-56 mass produced as 0.046 +/- A 0.015 M-aS (TM). We determine the distance to SN 2009ib using both the expanding photosphere method (EPM) and the standard candle method. We also apply EPM to SN 1986L, a Type II-P SN that exploded in the same galaxy. Combining the results of different methods, we conclude the distance to NGC 1559 as D = 19.8 +/- A 3.0 Mpc. We examine archival, pre-explosion images of the field taken with the Hubble Space Telescope, and find a faint source at the position of the SN, which has a yellow colour [(V - I)(0) = 0.85 mag]. Assuming it is a single star, we estimate its initial mass as M-ZAMS = 20 M-aS (TM). We also examine the possibility, that instead of the yellow source the progenitor of SN 2009ib is a red supergiant star too faint to be detected. In this case, we estimate the upper limit for the initial zero-age main sequence (ZAMS) mass of the progenitor to be similar to 14-17 M-aS (TM). In addition, we infer the physical properties of the progenitor at the explosion via hydrodynamical modelling of the observables, and estimate the total energy as similar to 0.55 x 10(51) erg, the pre-explosion radius as similar to 400 R-aS (TM), and the ejected envelope mass as similar to 15 M-aS (TM), which implies that the mass of the progenitor before explosion was similar to 16.5-17 M-aS (TM).

Investigation of chip formation and fracture toughness in orthogonal cutting of UD-CFRP

Features of chip formation can inform the mechanism of a machining process. In this paper, a series of orthogonal cutting experiments were carried out on unidirectional carbon fiber reinforced polymer (UD-CFRP) under cutting speed of 0.5 m/min. The specially designed orthogonal cutting tools and high-speed camera were used in this paper. Two main factors are found to influence the chip morphology, namely the depth of cut (DOC) and the fiber orientation (angle 휃), and the latter of which plays a more dominant role. Based on the investigation of chip formation, a new approach is proposed for predicting fracture toughness of the newly machined surface and the total energy consumption during CFRP orthogonal cutting is introduced as a function of the surface energy of machined surface, the energy consumed to overcome friction, and the energy for chip fracture. The results show that the proportion of energy spent on tool-chip friction is the greatest, and the proportions of energy spent on creating new surface decrease with the increasing of fiber angle.

Methanol electro-oxidation on platinum modified tungsten carbides in direct methanol fuel cells: a DFT study

In exploration of low-cost electrocatalysts for direct methanol fuel cells (DMFCs), Pt modified tungsten carbide (WC) materials are found to be great potential candidates for decreasing Pt usage whilst exhibiting satisfactory reactivity. In this work, the mechanisms, onset potentials and activity for electrooxidation of methanol were studied on a series of Pt-modified WC catalysts where the bare W-terminated WC(0001) substrate was employed. In the surface energy calculations of a series of Pt-modified WC models, we found that the feasible structures are mono- and bi-layer Pt-modified WCs. The tri-layer Pt-modified WC model is not thermodynamically stable where the top layer Pt atoms tend to accumulate and form particles or clusters rather than being dispersed as a layer. We further calculated the mechanisms of methanol oxidation on the feasible models via methanol dehydrogenation to CO involving C-H and O-H bonds dissociating subsequently, and further CO oxidation with the C-O bond association. The onset potentials for the oxidation reactions over the Pt-modified WC catalysts were determined thermodynamically by water dissociation to surface OH* species. The activities of these Pt-modified WC catalysts were estimated from the calculated kinetic data. It has been found that the bi-layer Pt-modified WC catalysts may provide a good reactivity and an onset oxidation potential comparable to pure Pt and serve as promising electrocatalysts for DMFCs with a significant decrease in Pt usage.

Optimisation of singlet oxygen production from photosensitiser-incorporated, medically-relevant hydrogels

Photodynamic therapy and photodynamic antimicrobial chemotherapy are widely used, but despite this, the relationships between fluence, wavelength of irradiation and singlet oxygen (1O2) production are poorly understood. To establish the relationships between these factors in medically-relevant materials, the effect of fluence on 1O2 production from a tetrakis(4-N-methylpyridyl)porphyrin (TMPyP)-incorporated 2-hydroxyethyl methacrylate: methyl methacrylate: methacrylic acid (HEMA:MMA:MAA) copolymer, a total energy of 50.48 J/cm², was applied at varying illumination power, and times. 1O2 production was characterised using anthracene-9,10-dipropionic acid, disodium salt (ADPA) using a recently described method. Using two light sources, a white LED array and a white halogen source, the LED array was found to produce less 1O2 than the halogen source when the same power (over 500-600 nm) and time conditions were applied. Importantly, it showed that the longest wavelength Q band (590 nm) is primarily responsible for 1O2 generation, and that a linear relationship exists between increasing power and time and the production of singlet oxygen.

Optimization of singlet oxygen production from photosensitizer-incorporated, medically relevant hydrogels

Photodynamic therapy and photodynamic antimicrobial chemotherapy are widely used, but despite this, the relationships between fluence, wavelength of irradiation and singlet oxygen ((1) O2 ) production are poorly understood. To establish the relationships between these factors in medically relevant materials, the effect of fluence on (1) O2 production from a tetrakis(4-N-methylpyridyl)porphyrin (TMPyP)-incorporated 2-hydroxyethyl methacrylate: methyl methacrylate: methacrylic acid (HEMA: MMA:MAA) copolymer, a total energy of 50.48 J/cm(2) , was applied at varying illumination power, and times. (1) O2 production was characterized using anthracene-9,10-dipropionic acid, disodium salt (ADPA) using a recently described method. Using two light sources, a white LED array and a white halogen source, the LED array was found to produce less (1) O2 than the halogen source when the same power (over 500 - 600 nm) and time conditions were applied. Importantly, it showed that the longest wavelength Q band (590 nm) is primarily responsible for (1) O2 generation, and that a linear relationship exists between increasing power and time and the production of singlet oxygen.