Vibration-rotation pattern in acetylene. II. Introduction of Coriolis coupling in the global model and analysis of emission spectra of hot acetylene around 3 microns

This paper was selected by the editors of the Journal of Chemical Physics as one of the few of the many notable JCP articles published in 2009 that present ground-breaking research

Effects of structure on the comprehensibility of formal specifications

Use of structuring mechanisms (such as modularisation) is widely believed to be one of the key ways to improve software quality. Structuring is considered to be at least as important for specification documents as for source code, since it is assumed to improve comprehensibility. Yet, as with most widely held assumptions in software engineering, there is little empirical evidence to support this hypothesis. Also, even if structuring can be shown to he a good thing, we do not know how much structuring is somehow optimal. One of the more popular formal specification languages, Z, encourages structuring through its schema calculus. A controlled experiment is described in which two hypotheses about the effects of structure on the comprehensibility of Z specifications are tested. Evidence was found that structuring a specification into schemas of about 20 lines long significantly improved comprehensibility over a monolithic specification. However, there seems to be no perceived advantage in breaking down the schemas into much smaller components. The experiment can he fully replicated.

A volume of fluid numerical model for wave impacts at coastal structures

The first stages in the development of a new design tool, to be used by coastal engineers to improve the efficiency, analysis, design, management and operation of a wide range of coastal and harbour structures, are described. The tool is based on a two-dimensional numerical model, NEWMOTICS-2D, using the volume of fluid (VOF) method, which permits the rapid calculation of wave hydrodynamics at impermeable natural and man-made structures. The critical hydrodynamic flow processes and forces are identified together with the equations that describe these key processes. The different possible numerical approaches for the solution of these equations, and the types of numerical models currently available, are examined and assessed. Preliminary tests of the model, using comparisons with results from a series of hydraulic model test cases, are described. The results of these tests demonstrate that the VOF approach is particularly appropriate for the simulation of the dynamics of waves at coastal structures because of its flexibility in representing the complex free surfaces encountered during wave impact and breaking. The further programme of work, required to develop the existing model into a tool for use in routine engineering design, is outlined.

Development and mechanical characterization of solvent-cast polymeric films as potential drug delivery systems to mucosal surfaces

Solvent-cast films from three polymers, carboxymethylcellulose (CMC), sodium alginate (SA), and xanthan gum, were prepared by drying the polymeric gels in air. Three methods, (a) passive hydration, (b) vortex hydration with heating, and (c) cold hydration, were investigated to determine the most effective means of preparing gels for each of the three polymers. Different drying conditions [relative humidity - RH (6-52%) and temperature (3-45 degrees C)] were investigated to determine the effect of drying rate on the films prepared by drying the polymeric gels. The tensile properties of the CMC films were determined by stretching dumbbell-shaped films to breaking point, using a Texture Analyser. Glycerol was used as a plasticizer, and its effects on the drying rate, physical appearance, and tensile properties of the resulting films were investigated. Vortex hydration with heating was the method of choice for preparing gels of SA and CMC, and cold hydration for xanthan gels. Drying rates increased with low glycerol content, high temperature, and low relative humidity. The residual water content of the films increased with increasing glycerol content and high relative humidity and decreased at higher temperatures. Generally, temperature affected the drying rate to a greater extent than relative humidity. Glycerol significantly affected the toughness (increased) and rigidity (decreased) of CMC films. CMC films prepared at 45 degrees C and 6% RH produced suitable films at the fastest rate while films containing equal quantities of glycerol and CMC possessed an ideal balance between flexibility and rigidity.

Placing biodiversity in ecosystem models without getting lost in translation

A key challenge to progressing our understanding of biodiversity’s role in the sustenance of ecosystem function is the extrapolation of the results of two decades of dedicated empirical research to regional, global and future landscapes. Ecosystem models provide a platform for this progression, potentially offering a holistic view of ecosystems where, guided by the mechanistic understanding of processes and their connection to the environment and biota, large-scale questions can be investigated. While the benefits of depicting biodiversity in such models are widely recognized, its application is limited by difficulties in the transfer of knowledge from small process oriented ecology into macro-scale modelling. Here, we build on previous work, breaking down key challenges of that knowledge transfer into a tangible framework, highlighting successful strategies that both modelling and ecology communities have developed to better interact with one another. We use a benthic and a pelagic case-study to illustrate how aspects of the links between biodiversity and ecosystem process have been depicted in marine ecosystem models (ERSEM and MIRO), from data, to conceptualisation and model development. We hope that this framework may help future interactions between biodiversity researchers and model developers by highlighting concrete solutions to common problems, and in this way contribute to the advance of the mechanistic understanding of the role of biodiversity in marine (and terrestrial) ecosystems.

Discovering keys to explain social policies within the social and democratic rule-of-law sate

There is a collective worldview on social policies that is expressed and understood by university professionals. However, it takes students time to construct this knowledge. Here, we provide fundamental ideas and a dynamic to facilitate learning of social policies. The preparation of a brief dictionary of significant terms is to be constructed as a group, alongside the maieutic work to be carried out by the teacher. The goal is to discover keys to understand the meaning of social policies and the underlying values that sustain a social and democratic rule-of-law state such as the one proposed in the Spanish Constitution of 1978. Attention is focused on the structure of the mixed welfare state. This is an integral proposal and comprises three dimensions. First, it considers the state and its possible welfare agents: business, market, the Church and civil society. The attitudes with which universal and inclusive social action is promoted, breaking radically with the aid-based meaning contained in other systems, are then addressed. Finally, we examine human dignity as a principle and aim of intervention, a basis for understanding other concepts such as human, social, labour and political rights. It is to be hoped that these pages prove useful for both teaching staff and students.

Social Work and theatre: considering intersections

Theatre is a cultural and artistic form that involves a process of communication between creators and is received in a space and time located in the public sphere, which has meant that, over the centuries, it has acted as a space for expression, exchange and debate regarding all manner of ideas, causes and struggles. Implicit within this process are processes of expression, creation and reception, by way of which people demonstrate, analyse and question ways of seeing and understanding life, and ways of being and existing in the world. This gives rise to educational, cultural, social and political potential, which has been endorsed in numerous studies and investigations. In this work, in which theoretical orientation is established through a review of the relevant literature, we consider different intersections that occur between theatre and social work in order to also show that dramatic and theatrical expression offers substantive methodologies for achieving some objectives of social work, particularly in areas such as critical literacy, reflexivity and recognition, awareness raising, social participation, personal and/or community development, ownership of cultural capital and access to personal and social wellbeing.

Macroturbulent and rotational broadening in the spectra of B-type supergiants.

The absorption-line spectra of early B-type supergiants show significant broadening that implies that an additional broadening mechanism (characterized here as `macroturbulence') is present in addition to rotational broadening. Using high-resolution spectra with signal-to-noise ratios of typically 500, we have attempted to quantify the relative contributions of rotation and macroturbulence, but even with data of this quality significant problems were encountered. However, for all our targets, a model where macroturbulence dominates and rotation is negligible is acceptable; the reverse scenario leads to poor agreement between theory and observation. Additionally, there is marginal evidence for the degree of broadening increasing with line strength, possibly a result of the stronger lines being formed higher in the atmosphere. Acceptable values of the projected rotational velocity are normally less than or equal to 50 km s-1, which may also be a typical upper limit for the rotational velocity. Our best estimates for the projected rotational velocity are typically 10-20 km s-1 and hence compatible with this limit. These values are compared with those predicted by single star evolutionary models, which are initially rapidly rotating. It is concluded that either these models underestimate the rate of rotational breaking or some of the targets may be evolving through a blue loop or are binaries.

Density functional and Monte Carlo studies of sulfur. II. Equilibrium polymerization of the liquid phase

The equilibrium polymerization of sulfur is investigated by Monte Carlo simulations. The potential energy model is based on density functional results for the cohesive energy, structural, and vibrational properties as well as reactivity of sulfur rings and chains [Part I, J. Chem. Phys. 118, 9257 (2003)]. Liquid samples of 2048 atoms are simulated at temperatures 450less than or equal toTless than or equal to850 K and P=0 starting from monodisperse S-8 molecular compositions. Thermally activated bond breaking processes lead to an equilibrium population of unsaturated atoms that can change the local pattern of covalent bonds and allow the system to approach equilibrium. The concentration of unsaturated atoms and the kinetics of bond interchanges is determined by the energy DeltaE(b) required to break a covalent bond. Equilibrium with respect to the bond distribution is achieved for 15less than or equal toDeltaE(b)less than or equal to21 kcal/mol over a wide temperature range (Tgreater than or equal to450 K), within which polymerization occurs readily, with entropy from the bond distribution overcompensating the increase in enthalpy. There is a maximum in the polymerized fraction at temperature T-max that depends on DeltaE(b). This fraction decreases at higher temperature because broken bonds and short chains proliferate and, for Tless than or equal toT(max), because entropy is less important than enthalpy. The molecular size distribution is described well by a Zimm-Schulz function, plus an isolated peak for S-8. Large molecules are almost exclusively open chains. Rings tend to have fewer than 24 atoms, and only S-8 is present in significant concentrations at all T. The T dependence of the density and the dependence of polymerization fraction and degree on DeltaE(b) give estimates of the polymerization temperature T-f=450+/-20 K. (C) 2003 American Institute of Physics.

Limpet grazing and loss of Ascophyllum nodosum canopies on decadal time scales

The role of limpet grazing in preventing the development of algal canopies is a recurrent theme in intertidal ecology. Less is known about interactions of limpets with the long-term dynamics of established canopies. Aerial photographs indicate that intertidal canopy cover has declined over the past 44 yr in Strangford Lough, Northern Ireland. There has been a loss of the previously continuous cover of Ascophyllum nodosum (L.) Le Jolis in the mid-shore. A barnacles dominated assemblage now fills gaps in the A. nodosum canopy. The rates at which barnacle patches become established and grow have increased since 1990. Changes in canopy cover have been accompanied by increases in limpet densities since the 1980s. Measurements between 2003 and 2004 showed no increase in length of A. nodosum fronds when limpets Patella vulgata had access to the algal holdfasts. In contrast, when limpets were experimentally excluded from the holdfasts, there was net frond growth. In the Isle of Man, which is climatically similar to Strangford Lough but has fewer limpets, growth occurred regardless of limpet grazing. The breaking force for A. nodosum declined with increasing local densities of limpets. A. nodosum is a sheltered shore species, potentially vulnerable to changes in wave exposure. There is no evidence, however, that Strangford Lough has become windier over the past 3 decades. Variation in wave exposure among locations within the lough was not related to rates of barnacle patch creation or expansion, Limpet population density has increased following a series of mild winters. Climate change may have a role in causing canopy loss, not by direct effects on the limpet populations.

A Dual Role for Lecithin:Cholesterol Acyltransferase (EC 2.3.1.43) in Lipoprotein Oxidation

Lecithin:cholesterol acyltransferase (LCAT) is a key enzyme involved in lipoprotein metabolism. It mediates the transesterification of free cholesterol to cholesteryl ester in an apoprotein A-I-dependent process. We have isolated purified LCAT from human plasma using anion-exchange chromatography and characterized the extracted LCAT in terms of its molecular weight, molar absorption coefficient, and enzymatic activity. The participation of LCAT in the oxidation of very low density lipoproteins (VLDL) and low-density lipoproteins (LDL) was examined by supplementing lipoproteins with exogenous LCAT over a range of protein concentrations. LCAT-depleted lipoproteins were also prepared and their oxidation kinetics examined. Our results provide evidence for a dual role for LCAT in lipoprotein oxidation, whereby it acts in a dose-responsive manner as a potent pro-oxidant during VLDL oxidation, but as an antioxidant during LDL oxidation. We believe this novel pro-oxidant effect may be attributable to the LCAT-mediated formation of oxidized cholesteryl ester in VLDL, whereas the antioxidant effect is similar to that of chain-breaking antioxidants. Thus, we have demonstrated that the high-density lipoprotein-associated enzyme LCAT may have a significant role to play in lipoprotein modification and hence atherogenesis. (C) 2007 Elsevier Inc. All rights reserved.

Ca(2+) signals coordinate zygotic polarization and cell cycle progression in the brown alga Fucus serratus

Zygotes of the fucoid brown algae provide excellent models for addressing fundamental questions about zygotic symmetry breaking. Although the acquisition of polarity is tightly coordinated with the timing and orientation of the first asymmetric division-with zygotes having to pass through a G1/S-phase checkpoint before the polarization axis can be fixed -the mechanisms behind the interdependence of polarization and cell cycle progression remain unclear. In this study, we combine in vivo Ca(2+) imaging, single cell monitoring of S-phase progression and multivariate analysis of high-throughput intracellular Ca(2+) buffer loading to demonstrate that Ca(2+) signals coordinate polarization and cell cycle progression in the Fucus serratus zygote. Consistent with earlier studies on this organism, and in contrast to animal models, we observe no fast Ca(2+) wave following fertilization. Rather, we show distinct slow localized Ca(2+) elevations associated with both fertilization and S-phase progression, and we show that both S-phase and zygotic polarization are dependent on pre-S-phase Ca(2+) increases. Surprisingly, this Ca(2+) requirement cannot be explained by co-dependence on a single G1/ S-phase checkpoint, as S phase and zygotic polarization are differentially sensitive to pre-S-phase Ca(2+) elevations and can be uncoupled. Furthermore, subsequent cell cycle progression through M phase is independent of localized actin polymerization and zygotic polarization. This absence of a morphogenesis checkpoint, together with the observed Ca(2+)dependences of S phase and polarization, show that the regulation of zygotic division in the brown algae differs from that in other eukaryotic model systems, such as yeast and Drosophila.

Salt-bridge dynamics control substrate-induced conformational change in the membrane transporter GlpT.

Active transport of substrates across cytoplasmic membranes is of great physiological, medical and pharmaceutical importance. The glycerol-3-phosphate (G3P) transporter (GlpT) of the E. coli inner membrane is a secondary active antiporter from the ubiquitous major facilitator superfamily that couples the import of G3P to the efflux of inorganic phosphate (Pi) down its concentration gradient. Integrating information from a novel combination of structural, molecular dynamics simulations and biochemical studies, we identify the residues involved directly in binding of substrate to the inward-facing conformation of GlpT, thus defining the structural basis for the substrate-specificity of this transporter. The substrate binding mechanism involves protonation of a histidine residue at the binding site. Furthermore, our data suggest that the formation and breaking of inter- and intradomain salt bridges control the conformational change of the transporter that accompanies substrate translocation across the membrane. The mechanism we propose may be a paradigm for organophosphate:phosphate antiporters.