Complementary approaches to the ab initio calculation of melting properties

Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different approaches. We analyze the relations between the two main approaches, based on calculation of the free energies of solid and liquid and on direct simulation of the two coexisting phases. Although both approaches rely on the use of classical reference systems consisting of parameterized empirical interaction models, we point out that in the free energy approach the final results are independent of the reference system, whereas in the current form of the coexistence approach they depend on it. We present a scheme for correcting the predictions of the coexistence approach for differences between the reference and {\em ab initio} systems. To illustrate the practical operation of the scheme, we present calculations of the high-pressure melting properties of iron using the corrected coexistence approach, which agree closely with earlier results from the free energy approach. A quantitative assessment is also given of finite-size errors, which we show can be reduced to a negligible size.Comment: 14 pages, two figure

Ab-initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core

A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach to treating chemical equilibrium between coexisting solid and liquid solutions, and particularly the partitioning ratio of solutes between such solutions. For the liquid phase, the methods are based on the general technique of thermodynamic integration, applied to calculate the change of free energy associated with the continuous interconversion of solvent and solute atoms, the required thermal averages being computed by DFT molecular dynamics simulation. For the solid phase, free energies and hence chemical potentials are obtained using DFT calculation of vibrational frequencies of systems containing substitutional solute atoms, with anharmonic contributions calculated, where needed, by thermodynamic integration. The practical use of the methods is illustrated by applying them to study chemical equilibrium between the outer liquid and inner solid parts of the Earth's core, modelled as solutions of S, Si and O in Fe. The calculations place strong constraints on the chemical composition of the core, and allow an estimate of the temperature at the inner-core/outer-core boundary.Comment: 19 pages, two figure

Numerical simulation of liquid sloshing in a partially filled container with inclusion of compressibility effects

A numerical scheme of study is developed to model compressible two-fluid flows simulating liquid sloshing in a partially filled tank. For a two-fluid system separated by an interface as in the case of sloshing, not only a Mach-uniform scheme is required, but also an effective way to eliminate unphysical numerical oscillations near the interface. By introducing a preconditioner, the governing equations expressed in terms of primitive variables are solved for both fluids (i.e. water, air, gas etc.) in a unified manner. In order to keep the interface sharp and to eliminate unphysical numerical oscillations in unsteady fluid flows, the non-conservative implicit Split Coefficient Matrix Method (SCMM) is modified to construct a flux difference splitting scheme in the dual time formulation. The proposed numerical model is evaluated by comparisons between numerical results and measured data for sloshing in an 80% filled rectangular tank excited at resonance frequency. Through similar comparisons, the investigation is further extended by examining sloshing flows excited by forced sway motions in two different rectangular tanks with 20% and 83% filling ratios. These examples demonstrate that the proposed method is suitable to capture induced free surface waves and to evaluate sloshing pressure loads acting on the tank walls and ceiling

Individual correlates of podoconiosis in areas of varying endemicity: a case-control study

BACKGROUND Podoconiosis is a non-filarial form of elephantiasis resulting in lymphedema of the lower legs. Previous studies have suggested that podoconiosis arises from the interplay of individual and environmental factors. Here, our aim was to understand the individual-level correlates of podoconiosis by comparing 460 podoconiosis-affected individuals and 707 unaffected controls. METHODS/PRINCIPAL FINDINGS This was a case-control study carried out in six kebeles (the lowest governmental administrative unit) in northern Ethiopia. Each kebele was classified into one of three endemicity levels: 'low' (prevalence 5%). A total of 142 (30.7%) households had two or more cases of podoconiosis. Compared to controls, the majority of the cases, especially women, were less educated (OR = 1.7, 95% CI = 1.3 to 2.2), were unmarried (OR = 3.4, 95% CI = 2.6-4.6) and had lower income (t = -4.4, p<0.0001). On average, cases started wearing shoes ten years later than controls. Among cases, age of first wearing shoes was positively correlated with age of onset of podoconiosis (r = 0.6, t = 12.5, p<0.0001). Among all study participants average duration of shoe wearing was less than 30 years. Between both cases and controls, people in 'high' and 'medium' endemicity kebeles were less likely than people in 'low' endemicity areas to 'ever' have owned shoes (OR = 0.5, 95% CI = 0.4-0.7). CONCLUSIONS Late use of shoes, usually after the onset of podoconiosis, and inequalities in education, income and marriage were found among cases, particularly among females. There were clustering of cases within households, thus interventions against podoconiosis will benefit from household-targeted case tracing. Most importantly, we identified a secular increase in shoe-wearing over recent years, which may give opportunities to promote shoe-wearing without increasing stigma among those at high risk of podoconiosis

Assessment of LANDSAT for rangeland mapping, Rush Valley, Utah

The feasibility of using LANDSAT MSS (multispectral scanner) data to identify and map cover types for rangeland, and to determine comparative condition of the ecotypes was assessed. A supporting objective is to assess the utility of various forms of aerial photography in the process. If rangelands can be efficiently mapped with Landsat data, as supported by appropriate aerial photography and field data, then uniform standards of cover classification and condition may be applied across the rangelands of the state. Further, a foundation may be established for long-term monitoring of range trend, using the same satellite system over time

Do Management Changes Matter? An Empirical Investigation of REIT Performance

Management’s (board of directors or executive officers) contribution to a firm is difficult to directly observe, although stock return performance can be a source of information. This study addresses this issue by extending the work of McIntosh, Rogers, Sirmans and Liang (1994) by analyzing management changes within REITs from 1984 to 2002. The findings indicate a significant relationship between negative performance and a management change from a period three months prior to the change in management. Logit and probit analysis are used to determine whether negative firm performance (measured by its relationship to market returns) can predict the likelihood of a management change. No predictive ability is found.

Burden of podoconiosis in poor rural communities in Guliso woreda, western Ethiopia

Background. Podoconiosis is an environmental lymphoedema affecting people living and working barefoot on irritant red clay soil. Podoconiosis is relatively well described in southern Ethiopia, but remains neglected in other parts of the Ethiopian highlands. This study aimed to assess the burden of podoconiosis in rural communities in western Ethiopia. Methodology/Principal Findings. A cross-sectional study was conducted in Gulliso woreda (district), west Ethiopia. A household survey in the 26 rural kebeles (villages) of this district was conducted to identify podoconiosis patients and to measure disease prevalence. A more detailed study was done in six randomly selected kebeles to describe clinical features of the disease, patients’ experiences of foot hygiene, and shoe wearing practice. 1,935 cases of podoconiosis were registered, giving a prevalence of 2.8%. The prevalence was higher in those aged 15 – 64 years (5.2%) and in females than males (prevalence ratio 2.6:1). 90.3% of patients were in the 15 – 64 year age group. In the detailed study, 335 cases were interviewed and their feet assessed. The majority of patients were farmers, uneducated, and poor. Two-third of patients developed the disease before the age of thirty. Almost all patients (97.0%) had experienced adenolymphangitis (ALA - red, hot legs, swollen and painful groin) at least once during the previous year. Patients experienced an average of 5.5 ALA episodes annually, each of average 4.4 days, thus 24 working days were lost annually. The incidence of ALA in podoconiosis patients was higher than that reported for filariasis in other countries. Shoe wearing was limited mainly due to financial problems. Conclusions. We have documented high podoconiosis prevalence, frequent adenolymphangitis and high disease-related morbidity in west Ethiopia. Interventions must be developed to prevent, treat and control podoconiosis, one of the core neglected tropical diseases in Ethiopia

Exchange and correlation effects on the plasmon dispersions and the Coulomb drag in low-density electron bilayers

We investigate the effect of exchange and correlation (xc) on the plasmon spectrum and the Coulomb drag between spatially separated low-density two-dimensional electron layers. We adopt a new approach, which employs dynamic xc kernels in the calculation of the bi-layer plasmon spectra and of the plasmon-mediated drag, and static many-body local field factors in the calculation of the particle-hole contribution to the drag. The spectrum of bi-layer plasmons and the drag resistivity are calculated in a broad range of temperatures taking into account both intra- and inter-layer correlation effects. We observe that both plasmon modes are strongly affected by xc corrections. After the inclusion of the complex dynamic xc kernels, a decrease of the electron density induces shifts of the plasmon branches in opposite directions. And this is in stark contrast to the tendency obtained within the RPA that both optical and acoustical plasmons move away from the boundary of the particle-hole continuum with a decrease in the electron density. We find that the introduction of xc corrections results in a significant enhancement of the transresistivity and qualitative changes in its temperature dependence. In particular, the large high-temperature plasmon peak that is present in the random phase approximation is found to disappear when the xc corrections are included. Our numerical results at low temperatures are in good agreement with the results of recent experiments by M. Kellogg {\it et al.}, Solid State Commun. \textbf{123}, 515 (2002).Comment: 28 pages, 15 figure

Functional specialization of the yeast Rho1 GTP exchange factors

Rho GTPases are regulated in complex spatiotemporal patterns that may be dependent, in part at least, on the multiplicity of their GTP exchange factors (GEFs). Here, we examine the extent of and basis for functional specialization of the Rom2 and Tus1 GEFs that activate the yeast Rho1 GTPase, the ortholog of mammalian RhoA. First, we find that these GEFs selectively activate different Rho1-effector branches. Second, the synthetic genetic networks around ROM2 and TUS1 confirm very different global in vivo roles for these GEFs. Third, the GEFs are not functionally interchangeable: Tus1 cannot replace the essential role of Rom2, even when overexpressed. Fourth, we find that Rom2 and Tus1 localize differently: Rom2 to the growing bud surface and to the bud neck at cytokinesis; Tus1 only to the bud neck but in a distinct pattern. Finally, we find that these GEFs are dependent on different protein co-factors: Rom2 function and localization is largely dependent on Ack1, a SEL1 domain containing protein; Tus1 function and localization is largely dependent on the Tus1-interacting protein Ypl066w (which we name Rgl1). We have revealed a surprising level of diversity among the Rho1 GEFs that contributes another level of complexity to the spatiotemporal control of Rho1