Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls

Based on nine quantum chemical descriptors computed by PM3 Hamiltonian, using partial least squares analysis, a significant quantitative structure-property relationship for the logarithm of octanol-air partition coefficients (log K-OA) of polychlorinated biphenyls (PCBs) was obtained. The cross-validated Q(cum)(2) value of the model is 0.962, indicating a good predictive ability. The intermolecular dispersive interactions and thus the size of the PCB molecules play a key role in governing log K-OA. The greater the size of PCB molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) values of the PCBs leads to decreasing log K-OA values, indicating possible interactions between PCB and octanol molecules. Increasing Q(Cl)(+) (the most positive net atomic charges on a chlorine atom) and Q(C)(-) (the largest negative net atomic charge on a carbon atom) values of PCBs results in decreasing log K-OA values, implying possible intermolecular electrostatic interactions between octanol and PCB molecules. (C) 2002 Elsevier Science Ltd. All rights reserved.

Magnetic property and interface structure of Ta/NiO/NiFe/Ta

Ta/NiO/NiFe/Ta multilayers, utilizing Ta as buffer layer, were prepared by rf reactive and de magnetron sputtering. The exchange coupling field between NiO and NiFe reached a maximum value of 9.6x10(3) A/m at a NiO film thickness of 50 nm. The composition and chemical states at interface region of Ta/NiO/Ta were studied by using the X-ray photoelectron spectroscopy (XPS) and peak decomposition technique. The results show that there is an "intermixing layer" at the Ta/NiO land NiO/Ta) interface due to a thermodynamically favorable reaction 2Ta + 5NiO = 5Ni + Ta2O5. This interface reaction has a great effect on exchange coupling. The thickness of Ni+NiO estimated by XPS depth. profiles is about 8-10 nm.

Linear-Polarization Optical Property of CdSe Quantum Rods

The linear-polarization optical property of CdSe quantum rods is studied in the framework of effective-mass envelope function theory.The effects of shape and magnetic field on the linear polarization factors are investigated.It is found that CdSe quantum spheres have negative polarization factors (xy-polarized emission)and quantum long rods with small radius have positive linear polarization factors (z-polarized emission).The z-direction is the direction of the c axis.Quantum long rods with large radius have negative linear polarization factors,due to the hexagonal crystal symmetry and the crystal field splitting energy.The linear polarization factors decrease and may change from a positive value to a negative value;i.e.,the z-polarized emissions decrease relative to xy-polarized emissions as the magnetic field applied along the z direction increases.

Improvement of FEM's dynamic property

The discretization size is limited by the sampling theorem, and the limit is one half of the wavelength of the highest frequency of the problem. However, one half of the wavelength is an ideal value. In general, the discretization size that can ensure the accuracy of the simulation is much smaller than this value in the traditional finite element method. The possible reason of this phenomenon is analyzed in this paper, and an efficient method is given to improve the simulation accuracy.

Direct spectroscopic evidence for the specific property of aqueous core phase in black soap film

The microenvironment of the aqueous core phase in the black soap film of cationic surfactant cetyltrimethylammonium bromide with the anionic dye Brilliant Yellow as spectral probe has been studied by UV-vis spectroscopy. Under neutral and basic conditions, the dye aggregates in the films exist as both the acid and base forms in contrast to a preference of the base form in the bulk solutions. The specific property of black soap film, that the intrinsic pH value of the aqueous core phase insensitively responds to pH changes of the bulk solution, is directly observed through UV-vis spectra.

Effect on the property of the photoinduced carrier transport of CdS as sensitizer for TiO2 nanoparticulate thin films

The TiO2 nanoparticle thin films have been sensitized in situ with CdS nanoparticles. The SPS measurement showed that large surface state density was present on the TiO2 nanoparticles and the surface state can be efficiently decreased by sensitization as well as selecting suitable heat treatment, Both the photocurrent response and the charge recombination kinetics in TiO2 thin films were strongly influenced by trapping/detrapping of surface states. The slow photocurrent response of TiO2 nanoparticulate thin films upon the illumination was attributed to the trap saturation effects, The semiconductor sensitization made the slow photoresponse disappeared and the steady-state photocurrent value increased drastically, which suggested that the sensitization of TiO2 thin films with CdS could get a better charge separation and provide a simple alternative to minimize the effect of surface state on the photocurrent response.

STRUCTURE-PROPERTY RELATIONSHIP BETWEEN HALF-WAVE POTENTIALS OF ORGANIC-COMPOUNDS AND THEIR TOPOLOGY

A significant correlation was found between half-wave potentials of organic compounds and their topological indices, A(x1), A(x2), and A(x3). The simplicity of calculation of the index from the connectivity in the molecular skeleton, together with the significant correlation, indicates its practical value. Good results have been obtained by using them to predict the half-wave potentials of some organic compounds.

THE EFFECTS OF LANTHANIDE IONS AND THEIR COMPLEXES ON THE PHASE-TRANSITION PROPERTY OF DIPALMITOYLPHOSPHATIDYLETHANOLAMINE LIPOSOMES

The effects of metal ions and lanthanide complexes on the gel-to-liquid crystal phase transition temperature T-m of dipalmitoylphosphatidylethanolamine liposomes have been studied by differential scanning calorimetry (DSC) method. The results show that the addition of metal ions to the dipalmitoylphosphatidylethanolamine (DPPE) liposomes dispersions increases the main phase transition temperature T-m in the order of monovalent< divalent< trivalent cations. The enhancement of T-m is not large as increasing the lanthanide ions concentration. The enhancement of Pr3+ is larger than that of La3+. Remarkable differences were observed between La-citrate and La-lactate complexes at different pH solutions. At pH 7.0, La-citrate complex has no effect on the T-m, La-lactate complex, however, increases the T-m value, and the increase is larger than that of free lanthanide ions at the same concentration. The decrease of pH of complexes solutions lowers the phase transition temperature. We have preliminarily discussed the mechanism of the enhancements of lanthanide ions and the synergism of lanthanide ion and lactate ligand follow the ion induced dehydration of lipid and the potential effects of ion-lipid interaction.

Deconstructing 'Mono'-Lingualism: considerations of value for 'English' 'language' education in a global setting.

Traditionally, language speakers are categorised as mono-lingual, bilingual, or multilingual. It is traditionally assumed in English language education that the ‘lingual’ is something that can be ‘fixed’ in form, written down to be learnt, and taught. Accordingly, the ‘mono’-lingual will have a ‘fixed’ linguistic form. Such a ‘form’ differs according to a number of criteria or influences including region or ‘type’ of English (for example, World Englishes) but is nevertheless assumed to be a ‘form’. ‘Mono-lingualism’ is defined and believed, traditionally, to be ‘speaking one language’; wherever that language is; or whatever that language may be. In this chapter, grounded in an individual subjective philosophy of language, we question this traditional definition. Viewing language from the philosophical perspectives such as those of Bakhtin and Voloshinov, we argue that the prominence of ‘context’ and ‘consciousness’ in language means that to ‘fix’ the form of a language goes against the very spirit of how it is formed and used. We thus challenge the categorisation of ‘mono’-lingualism; proposing that such a categorisation is actually a category error, or a case ‘in which a property is ascribed to a thing that could not possibly have that property’ (Restivo, 2013, p. 175), in this case the property of ‘mono’. Using this proposition as a starting point, we suggest that more time be devoted to language in its context and as per its genuine use as a vehicle for consciousness. We theorise this can be done through a ‘literacy’ based approach which fronts the context of language use rather than the language itself. We outline how we envision this working for teachers, students and materials developers of English Language Education materials in a global setting. To do this we consider Scotland’s Curriculum for Excellence as an exemplar to promote conscious language use in context.

Residential segregation in Northern Ireland in 2001: assessing the value of exploring spatial variations

Segregation measures have been applied in the study of many societies, and traditionally such measures have been used to assess the degree of division between social and cultural groups across urban areas, wider regions, or perhaps national areas. The degree of segregation can vary substantially from place to place even within very small areas. In this paper the substantive concern is with religious/political segregation in Northern Ireland—particularly the proportion of Protestants (often taken as an indicator of those who wish to retain the union with Britain) to Catholics (often taken as an indicator of those who favour union with the Republic of Ireland). Traditionally, segregation is measured globally—that is, across all units in a given area. A recent trend in spatial data analysis generally, and in segregation analysis specifically, is to assess local features of spatial datasets. The rationale behind such approaches is that global methods may obscure important spatial variations in the property of interest, and thus prevent full use of the data. In this paper the utility of local measures of residential segregation is assessed with reference to the religious/political composition of Northern Ireland. The paper demonstrates marked spatial variations in the degree and nature of residential segregation across Northern Ireland. It is argued that local measures provide highly useful information in addition to that provided in maps of the raw variables and in standard global segregation measures.

Determination of higher heating value of petro-diesels using mid-infrared spectroscopy and chemometry

Higher heating value (HHV) is probably the most important property of the fuels. Bomb calorimeter and derived empirical formulae are often used for accurate determination of HHV of fuels. A useful empirical equation was derived to estimate HHV of petro-diesels from their C and H contents: HHV (in MJ/kg) = 0.3482(C) + 1.1887(H), r (2) = 0.9956. The derived correlation was validated against the most common formulae in the literature, Boie and Channiwala-Parikh correlations. Accordingly, accurate determination of C and H contents is essential for estimation of HHV and avoids using a bomb calorimeter. However, accurate estimation of C and H contents requires using expensive and laborious gas chromatographic techniques. In this work, chemometry offered a simple method for HHV determination of petro-diesels without using bomb calorimeter or even gas chromatography. PLS-1 calibration was used instead of gas chromatography to find C and H contents from the non-selective mid-infrared (MIR) spectra of petro-diesels, HHV was then estimated from the earlier empirical equation. The proposed method predicts HHV of petro-diesels with high accuracy and precision, with modest analysis costs. The present method may be extended to other fuels.

Atomistic investigation on the structure-property relationship during thermal spray nanoparticle impact

During thermal spraying, hot particles impact on a colder substrate. This interaction of crystalline copper nanoparticles and copper substrate is modelled, using MD simulation. The quantitative results of the impacts at different velocities and temperatures are evaluated using a newly defined flattening aspect ratio. This ratio between the maximum diameter after the impact and the height of the splat increases with increasing Reynolds numbers until a critical value is reached. At higher Reynolds numbers the flattening aspect ratio decreases again, as the kinetic energy of the particle leads to increasing substrate temperature and, therefore, decreases the substrate resistance. Thus, the particle penetrates into the substrate and deforms less.

Distribution of Childhood Health Indices: Associations with Moves along the "Property Ladder"

Background
Childhood deprivation is a major risk to public health. Poor health in the early years accumulates and is expressed in adult health inequalities. The importance of social mobility - moves into and out of poverty or, indeed, change in relative affluence - for child wellbeing is less well understood. Home ownership and house value may serve as a useful measure of relative affluence and deprivation.
Method
Analysis of the Northern Ireland Longitudinal Study dataset focused on cohort members aged 18 and under at the 2001 census and their families. Using housing tenure and house value reported in 2001 and 2011, moves along the “housing ladder” over ten years were identified. Outcome measures were physical disability and mental health status as reported in 2011. Logistic regression models tested if health outcomes varied by upward and downward changes in house value.
Results
After controlling for variations in age, sex, general health and social class, mental health is worse among those who moved to a lower value house. Compared to ‘no change’, those moving from the upper quintile of house value into social renting accommodation were almost six times more likely to report poor mental health (OR 5.90 95% CI 4.52, 7.70). Conversely, those experiencing the greatest upward movement were half as likely to report poor mental health (OR 0.46 95% CI 0.31, 0.68). There were smaller associations between physical health and downward (OR 2.66 95% CI 2.16, 3.27), and upward (OR 0.75 95% CI 0.61, 0.92) moves.
Conclusion
Poor mental health is more strongly associated with declines in living standards than with improvements. The gradient appears at multiple points along this proxy affluence-deprivation spectrum, not only at the extremes. Further research should explore whether circumstances surrounding moves, or change in social position explains the differential association between the health correlates of upward versus downward mobility.

Visual Approaches to Property Law Pedagogy

Purpose - To consider a more visual approach to property law teaching practices. This will be achieved by exploring the existence of ‘visual learners’ as a student body, evaluating the use of more visual teaching techniques in academic practice, recognising the historic dominance of text in legal education, and examining the potential for heightening visual teaching practices in the teaching of property law. Design/methodology/approach – The paper reviews and analyses some of the available literature on visual pedagogy, and visual approaches to legal education, but also introduces an amount of academic practitioner analysis. Findings – This paper evidences that, rather than focusing on the categorisation of ‘visual learner’, the modern academic practitioner should employ the customary use of more visual stimuli; consequently becoming a more ‘visual teacher’. This paper demonstrates that these practices, if performed effectively, can impact upon the information literacy of the whole student body: It also proffers a number of suggestions as to how this could be achieved within property law teaching practices. Practical implications – The paper will provide support for early-career academic practitioners, who are entering a teaching profession in a period of accelerated and continual change, by presenting an overview of pedagogic practices in the area. It will also provide a stimulus for those currently teaching on property law modules and support their transition to a more visual form of teaching practice. Originality/value – This paper provides a comprehensive overview of visual pedagogy in legal education, and specifically within that of property law, which has not been conducted elsewhere.

Economic Impacts Of Air Pollution on Human Health and Property Values

The objectives of the present study are to provide a systematic descriptive documentation of the nature of air pollution of the Cochin industrial agglomeration, estimate the willingness to pay for morbidity reduction due to air pollution in observed and hypothetical markets and to estimate the value of welfare loss in the purchase of property due to reduced air quality. This study is an attempt to examine economic impacts of air pollution on the human health and property values in the industrial capital of Kerala. The process of industrialization in Kerala and the increase in air pollution created damages to human, natural and economic resources in the state. The study documents the extent of air pollution and applied econometric approaches to estimate economic impacts of air pollution on human health and property values. The Important sources of air pollution identified in Cochin are emissions from industries and automobiles.