Optimized Effective Potentials in Finite Basis Sets

The finite basis optimized effective potential (OEP) method within density functional theory is examined as an ill-posed problem. It is shown that the generation of nonphysical potentials is a controllable manifestation of the use of unbalanced, and thus unsuitable, basis sets. A modified functional incorporating a regularizing smoothness measure of the OEP is introduced. This provides a condition on balanced basis sets for the potential, as well as a method to determine the most appropriate OEP potential and energy from calculations performed with any finite basis set.Comment: 23 pages, 28 figure

Family Structure and Children’s Schooling in sub-Saharan Africa

To examine the effect of family structure on children’s schooling in sub-Saharan Africa, we employed Multi-level Modeling to analyse data from recent Demographic and Health Surveys (DHS) in 26 African Countries. In general, both polygyny and presence of a husband in the home detract from children’s education. After controlling for maternal education, childrenof single, never married mothers and those who are divorced or separated have educational disadvantage, suggesting the importance of maternal education for children’s educational outcomes. Males are more likely than females to have higher educational attainment, especially those in polygynous families. It is recommended that female education in general and the education of the girl-child in particular, be encouraged as a way of discouraging such negative cultural attitudes and practices as polygyny and bias in favour of boys’ education.Keywords: Monogamy, Polygyny, Marital Status, Multi-level Regression, Patriarchy

An Empirical Assessment of Divorce Law in Indonesia

A discussion of the effect of the marriage Act 1974 against divorce behavior Muslim community in Indonesia can be said to be rare. Various writings that discuss the application of these laws focus more on aspects of institutional, legal and political.DOI: 10.15408/sdi.v4i4.76

Introducing e-developers to support a university’s blended learning developments

Introducing technology in higher education raises questions about staff roles and the organisation of development practices. This article presents the findings from a case study that was undertaken to evaluate the effectiveness of introducing three centrally supported e-developers to work with academic teams to provide specialist support. The e-developer role is explained, and related to existing literature about learning technologists. The case illustrates how the e-developers worked collaboratively with academic staff and the perceptions of the academic staff, e-developers and educational technology leaders of the e-developer model used in a university in southwest London. The findings offer an opportunity to understand this kind of role, and the value of a model of staff development that does not involve taking academic staff out of the teaching area to become e-developers. The model supports ‘situative’ professional development, which helps promote technology integration into teaching and suggests that e-developers provided cost-effective mentorship which participants believed would have a positive impact on student learnin

Performance of charged aerosol detection with hydrophilic interaction chromatography

© 2015 The Authors. The performance of the charged aerosol detector (CAD) was investigated using a diverse set of 29 solutes, including acids, bases and neutrals, over a range of mobile phase compositions, particularly with regard to its suitability for use in hydrophilic interaction chromatography (HILIC). Flow injection analysis was employed as a rapid method to study detector performance. CAD response was 'quasi-universal', strong signals were observed for compounds that have low volatility at typical operating (room) temperature. For relatively involatile solutes, response was reasonably independent of solute chemistry, giving variation of 12-18% RSD from buffered 95% ACN (HILIC) to 10% ACN (RP). Somewhat higher response was obtained for basic compared with neutral solutes. For cationic basic solutes, use of anionic reagents of increasing size in the mobile phase (formic, trifluoroacetic and heptafluorobutyric acid) produced somewhat increased detector response, suggesting that salt formation with these reagents is contributory. However, the increase was not stoichiometric, pointing to a complex mechanism. In general, CAD response increased as the concentration of acetonitrile in the mobile phase was increased from highly aqueous (10% ACN) to values typical in the HILIC range (80-95% ACN), with signal to noise ratios about four times higher than those for the RP range. The response of the CAD is non-linear. Equations describing aerosol formation cannot entirely explain the shape of the plots. Limits of detection (determined with a column for solutes of low k) under HILIC conditions were of the order of 1-3. ng on column, which compares favourably with other universal detectors. CAD response to inorganic anions allows observation of the independent movement through the column of the cationic and anionic constituents of basic drugs, which appear to be accompanied by mobile phase counterions, even at quite high solute concentrations

A combined geochemical and hydrological approach for understanding macronutrient sources

This study employed complementary geochemical techniques and distributed hydrological modelling to investigate multiple sources of catchment macronutrients and characterise their changes in contrasting storm and baseflow conditions. This approach was demonstrated for the Beult catchment in the county of Kent (England), a designated Site of Special Scientific Interest (SSSI) indentified as failing to meet water quality standards for key nutrients under the Water Framework Directive. Significant changes in nutrient stoichiometry and bioavailability are observed for surface waters under contrasting flow regimes. Soluble reactive phosphorus (SRP) concentrations are approximately twice as high during baseflow compared to high flow, while the inverse is true for particulate, colloidal and dissolved hydrolysable phosphorus, dissolved organic carbon and nitrate. Nitrogen (N):phosphorus (P) ratios are lower during baseflow for most surface waters impacted by diffuse sources of pollution. Fluorescence indices of dissolved organic matter (DOM) show that waste water inputs may be locally important sources of more complex low molecular weight DOM, particularly during baseflow. Nitrate N and O isotope signatures, combined with other dissolved chemical tracers, confirm the dominance of wastewater N inputs at sites downsteam of sewerage treatment works during baseflow, with a shift towards the soil N pool in surface waters across the catchment during high flow. Distributed hydrological modelling using the Grid-to-Grid model reveal areas with the greatest runoff also export higher N and P concentrations, and hence deliver a greater flux of macronutrients, while forested areas with low nutrient concentrations reduce runoff and nutrient fluxes. During periods of high runoff, nested sampling indicates that nutrient fluxes scale with catchment area. This combined approach enables a more thorough assessment of the macronutrient sources and dynamics, better informing management options in nutrient impacted catchments

Development and initial application of δ18Op to understand phosphorus cycling in river, lake and groundwater ecosystems.

Variation in the stable isotope composition of oxygen within dissolved phosphate (δ18Op) represents a novel and potentially powerful environmental tracer. In freshwater, marine and terrestrial ecosystems, δ18Op can act as an inherent label for the sources of phosphorus and the extent to which phosphorus from different sources is metabolised. This paper focuses on the methodological development and initial application of δ18Op across a range of freshwater ecosystems. Initially, we report modifications to the analytical protocol for δ18Op that are designed to minimise incorporation of contaminant oxygen in the final silver phosphate precipitate prior to pyrolysis. This is critical given the range of possible sources of contaminant oxygen within freshwater matrices. Subsequently, we consider the potential utility of δ18Op through application of the technique within a range of freshwater ecosystems in England, UK. Firstly, we characterise δ18Op in river water and effluents from Sewage Treatment Works (STW), and examine the opportunity to use the 18Op of STW effluents to trace the entry and downstream fate of phosphorus from these point sources in rivers. Secondly, we analyse δ18Op to gain insights into variations in the sources and biological cycling of phosphorus in a seasonally stratified lake ecosystem. Thirdly, we characterise δ18Op in shallow and deep groundwater samples, considering whether δ18Op might provide evidence for variation in source and extent of metabolism for phosphorus in groundwater ecosystems. Taken together, these data extend the catalogue of δ18Op in freshwater ecosystems, and further the scope of δ18Op as a tool to better understand phosphorus biogeochemistry

The oxygen isotopic composition of phosphate in river water and its potential sources in the Upper River Taw catchment, UK

The need to reduce both point and diffuse phosphorus pollution to aquatic ecosystems is widely recognised and in order to achieve this, identification of the different pollutant sources is essential. Recently, a stable isotope approach using oxygen isotopes within phosphate (δ18OPO4) has been used in phosphorus source tracing studies. This approach was applied in a one-off survey in September 2013 to the River Taw catchment in south-west England where elevated levels of phosphate have been reported. River water δ18OPO4 along the main channel varied little, ranging from + 17.1 to + 18.8‰. This was no > 0.3‰ different to that of the isotopic equilibrium with water (Eδ18OPO4). The δ18OPO4 in the tributaries was more variable (+ 17.1 to + 18.8‰), but only deviated from Eδ18OPO4 by between 0.4 and 0.9‰. Several potential phosphate sources within the catchment were sampled and most had a narrow range of δ18OPO4 values similar to that of river Eδ18OPO4. Discharge from two waste water treatment plants had different and distinct δ18OPO4 from one another ranging between + 16.4 and + 19.6‰ and similar values to that of a dairy factory final effluent (+ 16.5 to + 17.8‰), mains tap water (+ 17.8 to + 18.4‰), and that of the phosphate extracted from river channel bed sediment (+ 16.7 to + 17.6‰). Inorganic fertilizers had a wide range of values (+ 13.3 to + 25.9‰) while stored animal wastes were consistently lower (+ 12.0 to + 15.0‰) than most other sources and Eδ18OPO4. The distinct signals from the waste water treatment plants were lost within the river over a short distance suggesting that rapid microbial cycling of phosphate was occurring, because microbial cycling shifts the isotopic signal towards Eδ18OPO4. This study has added to the global inventory of phosphate source δ18OPO4 values, but also demonstrated the limitations of this approach to identifying phosphate sources, especially at times when microbial cycling is high

Influence of glaciation on mechanisms of mineral weathering in two high Arctic catchments

In order to investigate the effect of glaciation on mineral weathering, the stream water chemistry and the bacterial community composition were analysed in two catchments containing nominally identical sedimentary formations but which differed in the extent of glaciation. The stream waters were analysed for major ions, δ34S, δ18OSO4 and δ18OH2O and associated stream sediments were analysed by 16S rRNA gene tagged sequencing. Sulphate comprised 72–86% and 35–45% of the summer anion budget (in meq) in the unglaciated and glaciated catchments respectively. This indicates that sulfuric acid generated from pyrite weathering is a significant weathering agent in both catchments. Based on the relative proportions of cations, sulphate and bicarbonate, the stream water chemistry of the unglaciated catchment was found to be consistent with a sulphide oxidation coupled to silicate dissolution weathering process whereas in the glaciated catchment both carbonates and silicates weathered via both sulfuric and carbonic acids. Stable isotope measurements of sulphate, together with inferences of metabolic processes catalysed by resident microbial communities, revealed that the pyrite oxidation reaction differed between the two catchments. No δ34S fractionation relative to pyrite was observed in the unglaciated catchment and this was interpreted to reflect pyrite oxidation under oxic conditions. In contrast, δ34S and δ18OSO4 values were positively correlated in the glaciated catchment and were positively offset from pyrite. This was interpreted to reflect pyrite oxidation under anoxic conditions with loss of S intermediates. This study suggests that glaciation may alter stream water chemistry and the mechanism of pyrite oxidation through an interplay of biological, physical and chemical factors