Ab initio simulations of iron-nickel alloys at Earth's core conditions

We report ab initio density functional theory calculations on iron–nickel (FeNi) alloys at conditions representative of the Earth's inner core. We test different concentrations of Ni, up to ∼39 wt% using ab initio lattice dynamics, and investigate the thermodynamic and vibrational stability of the three candidate crystal structures (bcc, hcp and fcc). First of all, at inner core pressures, we find that pure Fe transforms from the hcp to the fcc phase at around 6000 K. Secondly, in agreement with low pressure experiments on Fe–Ni alloys, we find the fcc structure is stabilised by the incorporation of Ni under core pressures and temperatures. Our results show that the fcc structure may, therefore, be stable under core conditions depending on the temperature in the inner core and the Ni content. Lastly, we find that within the quasi-harmonic approximation, there is no stability field for FeNi alloys in the bcc structure under core conditions

Light elements in the core: Effects of impurities on the phase diagram of iron

The stable phase of iron ( Fe) in the Earth's core has been the subject of extensive studies, yet still remains controversial. Hexagonal close-packed structure (hcp) is the accepted stable form of pure Fe; however, it has been recently proposed that a body-centered-cubic (bcc) structured alloy of Fe with lighter elements would be a strong candidate. Experiments and ab initio calculations have shown that small amounts of silicon can stabilize the bcc phase with respect to the hcp phase. In this study we examine the effect at core conditions by adding small concentrations of carbon ( C), sulphur ( S) and oxygen (O) to iron using electronic structure calculations. We analyze the effect of the light elements on the energy difference between the two structures, and we conclude that the bcc phase tends to be stabilized by the alloys, strengthening the case for a bcc-structured inner core of the Earth

Structure and Orientation of MDBA Self-Assembled Monolayers and Their Interaction with Calcite: A Molecular Dynamics Study

We investigate the structure of self-assembled monolayers produced by different mercaptodecyl benzoic acid isomers using molecular dynamics. We examine their interaction with water and calcium carbonate, and analyse the headgroup orientations in each case. We compare our results to experimental findings and propose an explanation for their observed hydrophilicity, as well as for the preferentially oriented growth of calcite on one of the isomers

Unexpected random urinary protein:creatinine ratio results-limitations of the pyrocatechol violet-dye method.

BACKGROUND: For clinicians, it is important to rely on accurate laboratory results for patient care and optimal use of health care resources. We sought to explore our observations that urine protein:creatinine ratios (PrCr) ≥30 mg/mmol are seen not infrequently associated with normal pregnancy outcome. METHODS: Urine samples were collected prospectively from 160 pregnant women attending high-risk maternity clinics at a tertiary care facility. Urinary protein was measured using a pyrocatechol violet assay and urinary creatinine by an enzymatic method on Vitros analysers. Maternal/perinatal outcomes were abstracted from hospital records. RESULTS: 91/233 (39.1%) samples had a PrCr ≥30 mg/mmol, especially when urinary creatinine concentration was <3 mM (94.1%) vs. ≥3 mM (16.4%) (p < 0.001). When using the last sample before delivery, 47/160 (29.4%) had a PrCr ≥30 mg/mmol in diluted urine vs. only 17/160 (15.4%) in more concentrated urine (p < 0.001); PrCr positive results were also more frequent among the 32 (20.0%) women with known normal pregnancy outcome (90.9% vs. 0) (p < 0.001). Using the same analyser, 0.12 g/L urinary protein was 'detected' in deionised water. Re-analysis of data from two cohorts revealed substantially less inflation of PrCr in dilute urine using a pyrogallol red assay. CONCLUSIONS: Random urinary PrCr was overestimated in dilute urine when tested using a common pyrocatechol violet dye-based method. This effect was reduced in cohorts when pyrogallol red assays were used. False positive results can impact on diagnosis and patient care. This highlights the need for both clinical and laboratory quality improvement projects and standardization of laboratory protein measurement

Psychometric properties of a German version of the neck pain and disability scale

The aim of this study is to evaluate the validity and the psychometric properties of a German version of the 20-item neck pain and disability scale (NPAD) for use in primary care settings. Four hundred and forty-eight participants from 15 general practices in the area of Göttingen Germany completed a multidimensional questionnaire including a newly developed German version of the NPAD (NPAD-d) and self-reported demographic and clinical information. Reliability was tested using Cronbach’s alpha. Item-to-total score correlations were analysed. Factor structure was explored by using unrestricted principal factor analysis. Construct validity of the NPAD-d was evaluated by simple correlation analyses (Pearson’s rho) with social and clinical characteristics. The discriminative abilities of the NPAD-d were examined by comparing differences between subgroups stratified on non-NPAD-d pain related characteristics using t tests for mean scores. Cronbach’s alpha of NPAD-d was 0.94. Item-to-total scale correlations ranged between 0.414 and 0.829. Exploratory principal factor analysis indicated that the NPAD-d covers one factor with an explained variance of 48%. Correlation analysis showed high correlations with criterion variables. The NAPD-d scores of subgroups of patients were significantly different showing good discriminative validity of the scale. The NPAD-d demonstrated good validity and reliability in this general practice setting. The NPAD-d may be useful in the clinical assessment process and the management of neck pain

Zeolite-like liquid crystals

Zeolites represent inorganic solid-state materials with porous structures of fascinating complexity. Recently, significant progress was made by reticular synthesis of related organic solid-state materials, such as metal-organic or covalent organic frameworks. Herein we go a step further and report the first example of a fluid honeycomb mimicking a zeolitic framework. In this unique self-assembled liquid crystalline structure, transverse-lying π-conjugated rod-like molecules form pentagonal channels, encircling larger octagonal channels, a structural motif also found in some zeolites. Additional bundles of coaxial molecules penetrate the centres of the larger channels, unreachable by chains attached to the honeycomb framework. This creates a unique fluid hybrid structure combining positive and negative anisotropies, providing the potential for tuning the directionality of anisotropic optical, electrical and magnetic properties. This work also demonstrates a new approach to complex soft-matter self-assembly, by using frustration between space filling and the entropic penalty of chain extension

Five-year stability in associations of health-related quality of life measures in community-dwelling older adults: the Rancho Bernardo Study

Ó The Author(s) 2010. This article is published with open access at Springerlink.com Objective This study examines the five-year stability of the association of SF-12 and SF-6D scores with scores on the longer SF-36 and its domains in community-dwelling older men and women. Methods Participants were 653 men and 917 women aged 50 and older who completed mailed surveys of HRQOL (1995, 2000). SF-36 physical (PCS) and mental (MCS) component scores, domain scores; SF-12 PCS and MCS scores; and SF-6D scores were computed. Results Average age in 1995 was 68.2 ± 10.7 for men and 69.8 ± 11.3 for women. In 1995 and 2000, men had significantly higher scores on all measures (P’s \ 0.001). All three authors have contributed to the conception and design of the work and data analysis plan, interpretation of the data, and preparing the manuscript for publication. The second and third authors were in charge of the acquisition of subjects. The first author conducted the data analysis and wrote the first draft which was revised by the second and third authors. All authors were involved with the data in a manner substantial enough to take public responsibility for it. All authors believe the manuscript represents valid work and have reviewed the final version of the manuscript and approve of it for publication

Correlation between HIV viral load and aminotransferases as liver damage markers in HIV infected naive patients: a concordance cross-sectional study

Abnormalities in liver function tests could be produced exclusively by direct inflammation in hepatocytes, caused by the human immunodeficiency virus (HIV). Mechanisms by which HIV causes hepatic damage are still unknown. Our aim was to determine the correlation between HIV viral load, and serum levels of aspartate aminotransferase (AST) and alanine aminotransferase (ALT) as markers of hepatic damage in HIV naive infected patients