Bottom-up derivation of an effective thermostat for united atoms simulations of water

In this article we derive the effective pairwise interactions in a Langevin type united atoms model of water. The interactions are determined from the trajectories of a detailed molecular dynamics simulation of simple point charge water. A standard method is used for estimating the conservative interaction, whereas a new "bottom-up" method is used to determine the effective dissipative and stochastic interactions. We demonstrate that, when compared to the standard united atoms model, the transport properties of the coarse-grained model is significantly improved by the introduction of the derived dissipative and stochastic interactions. The results are compared to a previous study, where a "top-down" approach was used to obtain transport properties consistent with those of the simple point charge water model.Comment: Submitted to J. Chem. Phy

Coherent resonant tunneling in ac fields

We have analyzed the tunneling transmission probability and electronic current density through resonant heterostructures in the presence of an external electromagnetic field. In this work, we compare two different models for a double barrier : In the first case the effect of the external field is taken into account by spatially dependent AC voltages and in the second one the electromagnetic field is described in terms of a photon field that irradiates homogeneously the whole sample. While in the first description the tunneling takes place mainly through photo sidebands in the case of homogeneous illumination the main effective tunneling channels correspond to the coupling between different electronic states due to photon absorption and emission. The difference of tunneling mechanisms between these configurations is strongly reflected in the transmission and current density which present very different features in both cases. In order to analyze these effects we have obtained, within the Transfer Hamiltonian framework, a general expression for the transition probability for coherent resonant tunneling in terms of the Green's function of the system.Comment: 16 pages,Figures available upon request,to appear in Phys.Rev B (15 April 1996

First-principles modeling of temperature and concentration dependent solubility in the phase separating Fex_xCu1−x_{1-x} alloy system

We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy in Monte Carlo simulations, our strategy also covers the first-principles free energies of lattice vibrations. To this end, the effective cluster interactions of the CE have been rendered genuinely temperature dependent, so that they can include the vibrational free energies of the input structures. As a model system we use the phase-separating alloy Fe-Cu with our focus on the Fe-rich side. There, the solubility is derived from Monte Carlo simulations, whose precision had to be increased by averaging multiple CEs. We show that including the vibrational free energy is absolutely vital for the correct first-principles prediction of Cu solubility in the bcc Fe matrix: The solubility tremendously increases and is now in quantitative agreement with experimental findings

On the edge of a new frontier: Is gerontological social work in the UK ready to meet twenty-first-century challenges?

This article is available open access through the publisher’s website. Copyright @ 2013 The Authors.This article explores the readiness of gerontological social work in the UK for meeting the challenges of an ageing society by investigating the focus on work with older people in social work education and the scope of gerontological social work research. The discussion draws on findings from two exploratory studies: a survey of qualifying master's programmes in England and a survey of the content relating to older people over a six-year period in four leading UK social work journals. The evidence from master's programmes suggests widespread neglect of ageing in teaching content and practice learning. Social work journals present a more nuanced picture. Older people emerge within coverage of generic policy issues for adults, such as personalisation and safeguarding, and there is good evidence of the complexity of need in late life. However, there is little attention to effective social work interventions, with an increasingly diverse older population, or to the quality of gerontological social work education. The case is made for infusing content on older people throughout the social work curriculum, for extending practice learning opportunities in social work with older people and for increasing the volume and reporting of gerontological social work research.Brunel Institute for Ageing Studie

Problem gambling: a suitable case for social work?

Problem gambling attracts little attention from health and social care agencies in the UK. Prevalence surveys suggest that 0.6% of the population are problem gamblers and it is suggested that for each of these individuals, 10–17 other people, including children and other family members, are affected. Problem gambling is linked to many individual and social problems including: depression, suicide, significant debt, bankruptcy, family conflict, domestic violence, neglect and maltreatment of children and offending. This makes the issue central to social work territory. Yet, the training of social workers in the UK has consistently neglected issues of addictive behaviour. Whilst some attention has been paid in recent years to substance abuse issues, there has remained a silence in relation to gambling problems. Social workers provide more help for problems relating to addictions than other helping professions. There is good evidence that treatment, and early intervention for gambling problems, including psycho-social and public health approaches, can be very effective. This paper argues that problem gambling should be moved onto the radar of the social work profession, via inclusion on qualifying and post-qualifying training programmes and via research and dissemination of good practice via institutions such as the Social Care Institute for Excellence (SCIE). Keywords: problem gambling; addictive behaviour; socia

Using force covariance to derive effective stochastic interactions in dissipative particle dynamics

There exist methods for determining effective conservative interactions in coarse grained particle based mesoscopic simulations. The resulting models can be used to capture thermal equilibrium behavior, but in the model system we study do not correctly represent transport properties. In this article we suggest the use of force covariance to determine the full functional form of dissipative and stochastic interactions. We show that a combination of the radial distribution function and a force covariance function can be used to determine all interactions in dissipative particle dynamics. Furthermore we use the method to test if the effective interactions in dissipative particle dynamics (DPD) can be adjusted to produce a force covariance consistent with a projection of a microscopic Lennard-Jones simulation. The results indicate that the DPD ansatz may not be consistent with the underlying microscopic dynamics. We discuss how this result relates to theoretical studies reported in the literature.Comment: 10 pages, 10 figure

Merging fragments of classical logic

We investigate the possibility of extending the non-functionally complete logic of a collection of Boolean connectives by the addition of further Boolean connectives that make the resulting set of connectives functionally complete. More precisely, we will be interested in checking whether an axiomatization for Classical Propositional Logic may be produced by merging Hilbert-style calculi for two disjoint incomplete fragments of it. We will prove that the answer to that problem is a negative one, unless one of the components includes only top-like connectives.Comment: submitted to FroCoS 201

A whole-cell biosensor for the detection of gold

Geochemical exploration for gold (Au) is becoming increasingly important to the mining industry. Current processes for Au analyses require sampling materials to be taken from often remote localities. Samples are then transported to a laboratory equipped with suitable analytical facilities, such as Inductively Coupled Plasma-Mass Spectrometry (ICP-MS) or Instrumental Neutron Activation Analysis (INAA). Determining the concentration of Au in samples may take several weeks, leading to long delays in exploration campaigns. Hence, a method for the on-site analysis of Au, such as a biosensor, will greatly benefit the exploration industry. The golTSB genes from Salmonella enterica serovar typhimurium are selectively induced by Au(I/III)-complexes. In the present study, the golTSB operon with a reporter gene, lacZ, was introduced into Escherichia coli. The induction of golTSB::lacZ with Au(I/III)-complexes was tested using a colorimetric β-galactosidase and an electrochemical assay. Measurements of the β-galactosidase activity for concentrations of both Au(I)- and Au(III)-complexes ranging from 0.1 to 5 µM (equivalent to 20 to 1000 ng g⁻¹ or parts-per-billion (ppb)) were accurately quantified. When testing the ability of the biosensor to detect Au(I/III)-complexes(aq) in the presence of other metal ions (Ag(I), Cu(II), Fe(III), Ni(II), Co(II), Zn, As(III), Pb(II), Sb(III) or Bi(III)), cross-reactivity was observed, i.e. the amount of Au measured was either under- or over-estimated. To assess if the biosensor would work with natural samples, soils with different physiochemical properties were spiked with Au-complexes. Subsequently, a selective extraction using 1 M thiosulfate was applied to extract the Au. The results showed that Au could be measured in these extracts with the same accuracy as ICP-MS (P<0.05). This demonstrates that by combining selective extraction with the biosensor system the concentration of Au can be accurately measured, down to a quantification limit of 20 ppb (0.1 µM) and a detection limit of 2 ppb (0.01 µM).Carla M. Zammit, Davide Quaranta, Shane Gibson, Anita J. Zaitouna, Christine Ta, Joël Brugger, Rebecca Y. Lai, Gregor Grass, Frank Reit