571 research outputs found

    Ab-initio density functional studies of stepped TaC surfaces

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    We report on density functional total energy calculations of the step formation and interaction energies for vicinal TaC(001) surfaces. Our calculations show that double and triple-height steps are favored over single-height steps for a given vicinal orientation, which is in agreement with recent experimental observations. We provide a description of steps in terms of atomic displacements and charge localization and predict an experimentally observable rumpled structure of the step-edges, where the Ta atoms undergo larger displacements compared to the C atoms.Comment: 4 pages, 4 figure

    Ising model with periodic pinning of mobile defects

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    A two-dimensional Ising model with short-range interactions and mobile defects describing the formation and thermal destruction of defect stripes is studied. In particular, the effect of a local pinning of the defects at the sites of straight equidistant lines is analysed using Monte Carlo simulations and the transfer matrix method. The pinning leads to a long-range ordered magnetic phase at low temperatures. The dependence of the phase transition temperature, at which the defect stripes are destabilized, on the pinning strength is determined. The transition seems to be of first order, with and without pinning.Comment: 7 pages, 7 figure

    Digital play and the actualisation of the consumer imagination

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    In this article, the authors consider emerging consumer practices in digital virtual spaces. Building on constructions of consumer behavior as both a sense-making activity and a resource for the construction of daydreams, as well as anthropological readings of performance, the authors speculate that many performances during digital play are products of consumer fantasy. The authors develop an interpretation of the relationship between the real and the virtual that is better equipped to understand the movement between consumer daydreams and those practices actualized in the material and now also in digital virtual reality. The authors argue that digital virtual performances present opportunities for liminoid transformations through inversions, speculations, and playfulness acted out in aesthetic dramas. To illustrate, the authors consider specific examples of the theatrical productions available to consumers in digital spaces, highlighting the consumer imagination that feeds them, the performances they produce, and the potential for transformation in consumer-players

    The Promise, Practice, and State of Planning Tools to Assess Site Vulnerability to Runoff Phosphorus Loss

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    Publication history: Accepted - 23 October 2017; Published online - 1 November 2017.Over the past 20 yr, there has been a proliferation of phosphorus (P) site assessment tools for nutrient management planning, particularly in the United States. The 19 papers that make up this special section on P site assessment include decision support tools ranging from the P Index to fate-and-transport models to weather-forecast-based risk calculators. All require objective evaluation to ensure that they are effective in achieving intended benefits to protecting water quality. In the United States, efforts have been underway to compare, evaluate, and advance an array of P site assessment tools. Efforts to corroborate their performance using water quality monitoring data confirms previously documented discrepancies between different P site assessment tools but also highlights a surprisingly strong performance of many versions of the P Index as a predictor of water quality. At the same time, fate-and-transport models, often considered to be superior in their prediction of hydrology and water quality due to their complexity, reveal limitations when applied to site assessment. Indeed, one consistent theme from recent experience is the need to calibrate highly parameterized models. As P site assessment evolves, so too do routines representing important aspects of P cycling and transport. New classes of P site assessment tools are an opportunity to move P site assessment from general, strategic goals to web-based tools supporting daily, operational decision

    Relaxation of Terrace-width Distributions: Physical Information from Fokker-Planck Time

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    Recently some of us have constructed a Fokker-Planck formalism to describe the equilibration of the terrace-width distribution of a vicinal surface from an arbitrary initial configuration. However, the meaning of the associated relaxation time, related to the strength of the random noise in the underlying Langevin equation, was rather unclear. Here we present a set of careful kinetic Monte Carlo simulations that demonstrate convincingly that the time constant shows activated behavior with a barrier that has a physically plausible dependence on the energies of the governing microscopic model. Furthermore, the Fokker-Planck time at least semiquantitatively tracks the actual physical time.Comment: 11 pages, 7 color figure

    Modeling DNA Structure, Elasticity and Deformations at the Base-pair Level

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    We present a generic model for DNA at the base-pair level. We use a variant of the Gay-Berne potential to represent the stacking energy between neighboring base-pairs. The sugar-phosphate backbones are taken into account by semi-rigid harmonic springs with a non-zero spring length. The competition of these two interactions and the introduction of a simple geometrical constraint leads to a stacked right-handed B-DNA-like conformation. The mapping of the presented model to the Marko-Siggia and the Stack-of-Plates model enables us to optimize the free model parameters so as to reproduce the experimentally known observables such as persistence lengths, mean and mean squared base-pair step parameters. For the optimized model parameters we measured the critical force where the transition from B- to S-DNA occurs to be approximately 140pN140{pN}. We observe an overstretched S-DNA conformation with highly inclined bases that partially preserves the stacking of successive base-pairs.Comment: 15 pages, 25 figures. submitted to PR
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