Exchange Monte Carlo for Molecular Simulations with Monoelectronic Hamiltonians

We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to obtain the exact occupation numbers of the electronic levels at canonical equilibrium, and comparison is made with Fermi-Dirac statistics in infinite and finite systems. The effects of a nonzero electronic temperature on the thermodynamic properties of liquid silver and sodium clusters are presented

Degenerate dispersive equations arising in the study of magma dynamics

An outstanding problem in Earth science is understanding the method of transport of magma in the Earth's mantle. Models for this process, transport in a viscously deformable porous media, give rise to scalar degenerate, dispersive, nonlinear wave equations. We establish a general local well-posedness for a physical class of data (roughly $H^1$) via fixed point methods. The strategy requires positive lower bounds on the solution. This is extended to global existence for a subset of possible nonlinearities by making use of certain conservation laws associated with the equations. Furthermore, we construct a Lyapunov energy functional, which is locally convex about the uniform state, and prove (global in time) nonlinear dynamic stability of the uniform state for any choice of nonlinearity. We compare the dynamics to that of other problems and discuss open questions concerning a larger range of nonlinearities, for which we conjecture global existence.Comment: 27 Pages, 7 figures are not present in this version. See http://www.columbia.edu/~grs2103/ for a PDF with figures. Submitted to Nonlinearit

Lipid-soluble Vitamins A, D, and E in HIV-Infected Pregnant women in Tanzania.

There is limited published research examining lipid-soluble vitamins in human immunodeficiency virus (HIV)-infected pregnant women, particularly in resource-limited settings. This is an observational analysis of 1078 HIV-infected pregnant women enrolled in a trial of vitamin supplementation in Tanzania. Baseline data on sociodemographic and anthropometric characteristics, clinical signs and symptoms, and laboratory parameters were used to identify correlates of low plasma vitamin A (<0.7 micromol/l), vitamin D (<80 nmol/l) and vitamin E (<9.7 micromol/l) status. Binomial regression was used to estimate risk ratios and 95% confidence intervals. Approximately 35, 39 and 51% of the women had low levels of vitamins A, D and E, respectively. Severe anemia (hemoglobin <85 g/l; P<0.01), plasma vitamin E (P=0.02), selenium (P=0.01) and vitamin D (P=0.02) concentrations were significant correlates of low vitamin A status in multivariate models. Erythrocyte Sedimentation Rate (ESR) was independently related to low vitamin A status in a nonlinear manner (P=0.01). The correlates of low vitamin D status were CD8 cell count (P=0.01), high ESR (ESR >81 mm/h; P<0.01), gestational age at enrollment (nonlinear; P=0.03) and plasma vitamins A (P=0.02) and E (P=0.01). For low vitamin E status, the correlates were money spent on food per household per day (P<0.01), plasma vitamin A concentration (nonlinear; P<0.01) and a gestational age <16 weeks at enrollment (P<0.01). Low concentrations of lipid-soluble vitamins are widely prevalent among HIV-infected women in Tanzania and are correlated with other nutritional insufficiencies. Identifying HIV-infected persons at greater risk of poor nutritional status and infections may help inform design and implementation of appropriate interventions

The adipocyte: a model for integration of endocrine and metabolic signaling in energy metabolism regulation

The ability to ensure continuous availability of energy despite highly variable supplies in the environment is a major determinant of the survival of all species. In higher organisms, including mammals, the capacity to efficiently store excess energy as triglycerides in adipocytes, from which stored energy could be rapidly released for use at other sites, was developed. To orchestrate the processes of energy storage and release, highly integrated systems operating on several physiological levels have evolved. The adipocyte is no longer considered a passive bystander, because fat cells actively secrete many members of the cytokine family, such as leptin, tumor necrosis factor-alpha, and interleukin-6, among other cytokine signals, which influence peripheral fuel storage, mobilization, and combustion, as well as energy homeostasis. The existence of a network of adipose tissue signaling pathways, arranged in a hierarchical fashion, constitutes a metabolic repertoire that enables the organism to adapt to a wide range of different metabolic challenges, such as starvation, stress, infection, and short periods of gross energy excess

Mortality under early access to antiretroviral therapy vs Eswatini’s national standard of care : the MaxART clustered randomized stepped‐wedge trial

Objectives Current WHO guidelines recommend the treatment of all HIV-infected individuals with antiretroviral therapy (ART) to improve survival and quality of life, and decrease infection of others. MaxART is the first implementation trial of this strategy embedded within a government-managed health system, and assesses mortality as a secondary outcome. Because primary findings strongly supported scale-up of the 'treat all' strategy (hereafter Treat All), this analysis examines mortality as an additional indicator of its impact. Methods MaxART was conducted in 14 Eswatinian health clinics through a clinic-based stepped-wedge design, by transitioning clinics from then-national standard of care (SoC) to the Treat All intervention. All-cause, disease-related, and HIV-related mortality were analysed using the Cox proportional hazards model, censoring SoC participants at clinic transition. Median follow-up time among study participants was 292 days. There were 36/2034 deaths in SoC (1.77%) and 49/1371 deaths in Treat All (3.57%). Results Between September 2014 and August 2017, 3405 participants were enrolled. In SoC and Treat All interventions, respectively, the multivariable-adjusted 12-month all-cause mortality rates were 1.42% [95% confidence interval (CI): 0.66-2.17] and 1.60% (95% CI: 0.78-2.40), disease-related mortality rates were 1.02% (95% CI: 0.40-1.64) and 1.10% (95% CI: 0.46-1.73), and HIV-related mortality rates were 1.03% (95% CI: 0.40-1.65) and 0.99% (95% CI: 0.40-1.58). Treat All had no impact on all-cause [hazard ratio (HR) = 1.12, 95% CI: 0.58-2.18, P = 0.73], disease-related (HR = 1.04, 95% CI: 0.52-2.11, P = 0.90), or HIV-related mortality (HR = 0.93, 95% CI: 0.46-1.87, P = 0.83). Conclusion There was no immediate benefit of the Treat All strategy on mortality, nor evidence of harm. Longer follow-up of participants is needed to establish long-term consequences

Nucleation of a sodium droplet on C60

We investigate theoretically the progressive coating of C60 by several sodium atoms. Density functional calculations using a nonlocal functional are performed for NaC60 and Na2C60 in various configurations. These data are used to construct an empirical atomistic model in order to treat larger sizes in a statistical and dynamical context. Fluctuating charges are incorporated to account for charge transfer between sodium and carbon atoms. By performing systematic global optimization in the size range 1<=n<=30, we find that Na_nC60 is homogeneously coated at small sizes, and that a growing droplet is formed above n=>8. The separate effects of single ionization and thermalization are also considered, as well as the changes due to a strong external electric field. The present results are discussed in the light of various experimental data.Comment: 17 pages, 10 figure

Geochemical stages at Jasper Seamount and the origin of intraplate volcanoes

Author Posting. © American Geophysical Union, 2009. This article is posted here by permission of American Geophysical Union for personal use, not for redistribution. The definitive version was published in Geochemistry Geophysics Geosystems 19 (2009): Q02001, doi:10.1029/2008GC002236.Ocean intraplate volcanoes (OIVs) are formed in a sequence of stages, from large to small, that involve a systematic progression in mantle melting in terms of volumes and melt fractions with concomitant distinct mantle source signatures. The Hawaiian volcanoes are the best-known example of this type of evolution, even though they are extraordinarily large. We explore the Pb-Sr-Nd-Hf isotopic evolution of much smaller OIVs in the Fieberling-Guadalupe Seamount Trail (FGST) and small, near-ridge generated seamounts in the same region. In particular, we investigate whether we can extend the Hawaiian models to Jasper Seamount in the FGST, which displays three distinct volcanic stages. Each stage has characteristic variations in Pb-Sr-Nd-Hf isotopic composition and trace element enrichment that are remarkably similar to the systematics observed in Hawaii: (1) The most voluminous, basal “shield building” stage, the Flank Transitional Series (FTS), displays slightly isotopically enriched compositions compared to the common component C and the least enriched trace elements (143Nd/144Nd: 0.512866–0.512909, 206Pb/204Pb: 18.904–19.054; La/Sm: 3.71–4.82). (2) The younger and substantially less voluminous Flank Alkalic Series (FAS) is comparatively depleted in Sr, Nd, and Hf isotope compositions plotting on the side of C, near the least extreme values for the Austral Islands and St. Helena. Trace elements are highly enriched (143Nd/144Nd: 0.512912–0.512948, 206Pb/204Pb: 19.959–20.185; La/Sm: 9.24). (3) The Summit Alkalic Series (SAS) displays the most depleted Sr, Nd, and Hf isotope ratios and is very close in isotopic composition to the nearby near-ridge seamounts but with highly enriched trace elements (143Nd/144Nd: 0.512999–0.513050, 206Pb/204Pb: 19.080–19.237; La/Sm: 5.73–8.61). These data fit well with proposed multicomponent melting models for Hawaii, where source lithology controls melt productivity. We examine the effect of melting a source with dry peridotite, wet peridotite, and pyroxenite, calculating melt productivity functions with depth to evaluate the effect of potential temperature and lithospheric thickness. This type of melting model appears to explain the isotopic variation in a range of small to large OIVs, in particular for OIVs occurring far from the complicating effects of plate boundaries and continental crust, constraining their geodynamic origin.JBT acknowledges financial support from the French Institut National des Sciences de l’Univers. The isotope work at SDSU was made possible by NSF and Keck grants to BBH

'Education, education, education' : legal, moral and clinical

This article brings together Professor Donald Nicolson's intellectual interest in professional legal ethics and his long-standing involvement with law clinics both as an advisor at the University of Cape Town and Director of the University of Bristol Law Clinic and the University of Strathclyde Law Clinic. In this article he looks at how legal education may help start this process of character development, arguing that the best means is through student involvement in voluntary law clinics. And here he builds upon his recent article which argues for voluntary, community service oriented law clinics over those which emphasise the education of students

The Context of Current Content Analysis of Gender Roles: An Introduction to a Special Issue

The aim of this paper is to provide context for the quantitative content analyses of gender roles that are to be included in both parts of this special issue. First, a timeline of historical uses of the content analysis methodology is presented. Second, research objectives that frequently drive content analysis of gender roles are described; these include: to support feminist claims, to compare media with real life, to predict effects on audiences, and to detect effects of media producers on content. Third, previous content analyses published in Sex Roles and other gender-focused journals are reviewed and categorized in terms of medium, genre, time span, gender, and nationality. Finally, contributions of each of the articles in this special issue are outlined