Universal tight binding model for chemical reactions in solution and at surfaces. II. Water

A revised water model intended for use in condensed phase simulations in the framework of the self consistent polarizable ion tight binding theory is constructed. The model is applied to water monomer, dimer, hexamers, ice, and liquid, where it demonstrates good agreement with theoretical results obtained by more accurate methods, such as DFT and CCSD(T), and with experiment. In particular, the temperature dependence of the self diffusion coefficient in liquid water predicted by the model, closely reproduces experimental curves in the temperature interval between 230 K and 350 K. In addition, and in contrast to standard DFT, the model properly orders the relative densities of liquid water and ice. A notable, but inevitable, shortcoming of the model is underestimation of the static dielectric constant by a factor of two. We demonstrate that the description of inter and intramolecular forces embodied in the tight binding approximation in quantum mechanics leads to a number of valuable insights which can be missing from ab initio quantum chemistry and classical force fields. These include a discussion of the origin of the enhanced molecular electric dipole moment in the condensed phases, and a detailed explanation for the increase of coordination number in liquid water as a function of temperature and compared with ice-leading to insights into the anomalous expansion on freezing. The theory holds out the prospect of an understanding of the currently unexplained density maximum of water near the freezing point. 

Universal tight binding model for chemical reactions in solution and at surfaces. III. Stoichiometric and reduced surfaces of titania and the adsorption of water

We demonstrate a model for stoichiometric and reduced titanium dioxide intended for use in molecular dynamics and other atomistic simulations and based in the polarizable ion tight binding theory. This extends the model introduced in two previous papers from molecular and liquid applications into the solid state, thus completing the task of providing a comprehensive and unified scheme for studying chemical reactions, particularly aimed at problems in catalysis and electrochemistry. As before, experimental results are given priority over theoretical ones in selecting targets for model fitting, for which we used crystal parameters and band gaps of titania bulk polymorphs, rutile and anatase. The model is applied to six low index titania surfaces, with and without oxygen vacancies and adsorbed water molecules, both in dissociated and non-dissociated states. Finally, we present the results of molecular dynamics simulation of an anatase cluster with a number of adsorbed water molecules and discuss the role of edge and corner atoms of the cluster. (C) 2014 AIP Publishing LLC.

Photosensitisers - the progression from photodynamic therapy to anti-infective surfaces

Introduction: The application of light as a stimulus in pharmaceutical systems and the associated ability to provide precise spatiotemporal control over location, wavelength and intensity, allowing ease of external control independent of environmental conditionals, has led to its increased use. Of particular note is the use of light with photosensitisers.

Areas covered: Photosensitisers are widely used in photodynamic therapy to cause a cidal effect towards cells on irradiation due to the generation of reactive oxygen species. These cidal effects have also been used to treat infectious diseases. The effects and benefits of photosensitisers in the treatment of such conditions are still being developed and further realised, with the design of novel delivery strategies. This review provides an overview of the realisation of the pharmaceutically relevant uses of photosensitisers, both in the context of current research and in terms of current clinical application, and looks to the future direction of research.

Expert opinion: Substantial advances have been and are being made in the use of photosensitisers. Of particular note are their antimicrobial applications, due to absence of resistance that is so frequently associated with conventional treatments. Their potency of action and the ability to immobilise to polymeric supports is opening a wide range of possibilities with great potential for use in healthcare infection prevention strategies.

SHEPARD: Scheduling on heterogeneous platforms using application resource demands

Heterogeneous computing technologies, such as multi-core CPUs, GPUs and FPGAs can provide significant performance improvements. However, developing applications for these technologies often results in coupling applications to specific devices, typically through the use of proprietary tools. This paper presents SHEPARD, a compile time and run-time framework that decouples application development from the target platform and enables run-time allocation of tasks to heterogeneous computing devices. Through the use of special annotated functions, called managed tasks, SHEPARD approximates a task's performance on available devices, and coupled with the approximation of current device demand, decides which device can satisfy the task with the lowest overall execution time. Experiments using a task parallel application, based on an in-memory database, demonstrate the opportunity for automatic run-time task allocation to achieve speed-up over a static allocation to a single specific device. © 2014 IEEE.

Power Modeling and Capping for Heterogeneous ARM/FPGA SoCs

Low-power processors and accelerators that were originally designed for the embedded systems market are emerging as building blocks for servers. Power capping has been actively explored as a technique to reduce the energy footprint of high-performance processors. The opportunities and limitations of power capping on the new low-power processor and accelerator ecosystem are less understood. This paper presents an efficient power capping and management infrastructure for heterogeneous SoCs based on hybrid ARM/FPGA designs. The infrastructure coordinates dynamic voltage and frequency scaling with task allocation on a customised Linux system for the Xilinx Zynq SoC. We present a compiler-assisted power model to guide voltage and frequency scaling, in conjunction with workload allocation between the ARM cores and the FPGA, under given power caps. The model achieves less than 5% estimation bias to mean power consumption. In an FFT case study, the proposed power capping schemes achieve on average 97.5% of the performance of the optimal execution and match the optimal execution in 87.5% of the cases, while always meeting power constraints.

Stochastic Analysis of Saltwater Intrusion in Heterogeneous Aquifers using Local Average Subdivision

This study investigates the effects of ground heterogeneity, considering permeability as a random variable, on an intruding SW wedge using Monte Carlo simulations. Random permeability fields were generated, using the method of Local Average Subdivision (LAS), based on a lognormal probability density function. The LAS method allows the creation of spatially correlated random fields, generated using coefficients of variation (COV) and horizontal and vertical scales of fluctuation (SOF). The numerical modelling code SUTRA was employed to solve the coupled flow and transport problem. The well-defined 2D dispersive Henry problem was used as the test case for the method. The intruding SW wedge is defined by two key parameters, the toe penetration length (TL) and the width of mixing zone (WMZ). These parameters were compared to the results of a homogeneous case simulated using effective permeability values. The simulation results revealed: (1) an increase in COV resulted in a seaward movement of TL; (2) the WMZ extended with increasing COV; (3) a general increase in horizontal and vertical SOF produced a seaward movement of TL, with the WMZ increasing slightly; (4) as the anisotropic ratio increased the TL intruded further inland and the WMZ reduced in size. The results show that for large values of COV, effective permeability parameters are inadequate at reproducing the effects of heterogeneity on SW intrusion.

Experimental Investigation of Transient Saltwater Intrusion in Heterogeneous Porous Media

A 2D sandbox style experiment was developed to compare the results of numerical modelling to physical testing for saltwater intrusion in homogeneous and heterogeneous aquifers. The sandbox consisted of a thin central viewing chamber filled with glass beads of varying diameters (780μm, 1090μm and 1325μm) under fully saturated conditions. Dyed saltwater (SW) was introduced at the side boundary and a head difference imposed across the porous media. Images of the SW wedge were recorded at intervals in order to assess the suitability of the numerical models predictions of transient SW intrusion. Numerical modelling of the experimental cases were simulated using SUTRA. Two main parameters were chosen to express the condition of the intruding SW wedge at each recorded time step; the toe penetration length (TL) and the width of the mixing zone (WMZ). The WMZ was larger under transient conditions in the heterogeneous case, while the TL was longer for the homogeneous case. The increased variability in the flow field fo the heterogeneous case resulted in increased dispersion, and thus, increased WMZ.

Reconfigurable frequency selective surfaces with interleaved spiral slots

A new type of active frequency selective surface (AFSS) is proposed to realise a voltage controlled bi-state (transparent and reflecting) response at the specified frequencies. The bi-state switching is achieved by combining a passive array of interleaved spiral slots in conducting screens and active dipole arrays with integrated pin diodes at the opposite sides of a thin dielectric substrate. Simulation results show that such active surfaces have high isolation between the transparency and reflection states, while retaining the merits of substantially sub-wavelength response of the unit cell and large fractional bandwidths (FBWs) inherent to the original passive interwoven spiral arrays. Potential applications include reconfigurable and controllable electromagnetic architecture of buildings.

Active singly and dual polarised interwoven spiral frequency selective surfaces

Reconfigurable bi-state interwoven spiral FSSs are explored in this work. Their switching capability is realized by pin diodes that enable the change of the electromagnetic response between transparent and reflecting modes at the specified frequencies in both singly and dual polarised unit cell configurations. The proposed topologies are single layer FSS with their elements acting also as dc current carrying conductors supplying the bias signal for switching pin diodes between the on and off states, thus avoiding the need of external bias lines that can cause parasitic resonances and affect the response at oblique incidence. The presented simulation results show that such active FSSs have potentially good isolation between the transmission and reflection states, while retaining the substantially subwavelength response of the unit cell with large fractional bandwidths (FBWs) inherent to the original passive FSSs.

An Intelligent Threat Prevention Framework with Heterogeneous Information

Three issues usually are associated with threat prevention intelligent surveillance systems. First, the fusion and interpretation of large scale incomplete heterogeneous information; second, the demand of effectively predicting suspects’ intention and ranking the potential threats posed by each suspect; third, strategies of allocating limited security resources (e.g., the dispatch of security team) to prevent a suspect’s further actions towards critical assets. However, in the literature, these three issues are seldomly considered together in a sensor network based intelligent surveillance framework. To address
this problem, in this paper, we propose a multi-level decision support framework for in-time reaction in intelligent surveillance. More specifically, based on a multi-criteria event modeling framework, we design a method to predict the most plausible intention of a suspect. Following this, a decision support model is proposed to rank each suspect based on their threat severity and to determine resource allocation strategies. Finally, formal properties are discussed to justify our framework.

SURFACE ENHANCED RAMAN-SCATTERING FROM MILDLY ROUGHENED SURFACES - VARIATION OF SIGNAL WITH METAL GRAIN-SIZE

The intensity of surface enhanced Raman scattering from benzoic acid derivatives on mildly roughened, thermally evaporated Ag films shows a remarkably strong dependence on metal grain size. Large grained (slowly deposited) films give a superior response, by up to a factor of 10, to small grained (quickly deposited) films, with films of intermediate grain size yielding intermediate results. The optical field amplification underlying the enhancement mechanism is due to the excitation of surface plasmon polaritons (SPPs). Since surface roughness characteristics, as determined by STM, remain relatively constant as a function of deposition rate, it is argued that the contrast in Raman scattering is due to differences in elastic grain boundary scattering of SPPs (leading to different degrees of internal SPP damping), rather than differences in the interaction of SPPs with surface inhomogeneities.