The effect of flow field & geometry on the dynamic contact angle

A number of recent experiments suggest that, at a given wetting speed, the dynamic contact angle formed by an advancing liquid-gas interface with a solid substrate depends on the flow field and geometry near the moving contact line. In the present work, this effect is investigated in the framework of an earlier developed theory that was based on the fact that dynamic wetting is, by its very name, a process of formation of a new liquid-solid interface (newly “wetted” solid surface) and hence should be considered not as a singular problem but as a particular case from a general class of flows with forming or/and disappearing interfaces. The results demonstrate that, in the flow configuration of curtain coating, where a liquid sheet (“curtain”) impinges onto a moving solid substrate, the actual dynamic contact angle indeed depends not only on the wetting speed and material constants of the contacting media, as in the so-called slip models, but also on the inlet velocity of the curtain, its height, and the angle between the falling curtain and the solid surface. In other words, for the same wetting speed the dynamic contact angle can be varied by manipulating the flow field and geometry near the moving contact line. The obtained results have important experimental implications: given that the dynamic contact angle is determined by the values of the surface tensions at the contact line and hence depends on the distributions of the surface parameters along the interfaces, which can be influenced by the flow field, one can use the overall flow conditions and the contact angle as a macroscopic multiparametric signal-response pair that probes the dynamics of the liquid-solid interface. This approach would allow one to investigate experimentally such properties of the interface as, for example, its equation of state and the rheological properties involved in the interface’s response to an external torque, and would help to measure its parameters, such as the coefficient of sliding friction, the surface-tension relaxation time, and so on.

New insights on growth mechanisms of protein clusters at surfaces: an AFM and simulation study

Despite its relevance to a wide range of technological and fundamental areas, a quantitative understanding of protein surface clustering dynamics is often lacking. In inorganic crystal growth, surface clustering of adatoms is well described by diffusion-aggregation models. In such models, the statistical properties of the aggregate arrays often reveal the molecular scale aggregation processes. We investigate the potential of these theories to reveal hitherto hidden facets of protein clustering by carrying out concomitant observations of lysozyme adsorption onto mica surfaces, using atomic force microscopy. and Monte Carlo simulations of cluster nucleation and growth. We find that lysozyme clusters diffuse across the substrate at a rate that varies inversely with size. This result suggests which molecular scale mechanisms are responsible for the mobility of the proteins on the substrate. In addition the surface diffusion coefficient of the monomer can also be extracted from the comparison between experiments and simulations. While concentrating on a model system of lysozyme-on-mica, this 'proof of concept' study successfully demonstrates the potential of our approach to understand and influence more biomedically applicable protein-substrate couples.

Assessing nitrogen dynamics in European ecosystems, integrating measurement and modelling: conclusions

This contribution closes this special issue of Hydrology and Earth System Sciences concerning the assessment of nitrogen dynamics in catchments across Europe within a semi-distributed Integrated Nitrogen model for multiple source assessment in Catchments (INCA). New developments in the understanding of the factors and processes determining the concentrations and loads of nitrogen are outlined. The ability of the INCA model to simulate the hydrological and nitrogen dynamics of different European ecosystems is assessed and the results of the first scenario analyses investigating the impacts of deposition, climatic and land-use change on the nitrogen dynamics are summarised. Consideration is given as to how well the model has performed as a generic too] for describing the nitrogen dynamics of European ecosystems across Arctic, Maritime. Continental and Mediterranean climates, its role in new research initiatives and future research requirements.

Dynamics of potassium leaching on a hillslope grassland soil

There have been only a few studies of potassium (K) losses from grassland systems, and little is known about their dynamics, especially in relation to nitrogen (N) management. A study was performed during the autumn and winter of 1999 and 2000 to understand the effects of N and drainage on the dynamics of K leaching on a hillslope grassland soil in southwestern England. Two N application rates were studied (0 and 280 kg N ha(-1) yr(-1)), both with and without the drainage. Treatments receiving N also received farmyard manure (FM). Higher total K losses and K concentrations in the leachates were found in the N + FM treatments (150 and 185% higher than in 0 N treatments), which were related to K additions in the FM. Drainage reduced K losses by 35% because of an increase in dry matter production and a reduction in overland and preferential flow. The pattern of change in K concentration in the leachates was associated with preferential flow at the beginning of the drainage season and with matrix flow later in winter, and was best described by a double exponential curve. Rainfall intensity and the autumn application of FM were the main determinants of K losses by leaching. The study provided new insights into the relationships between soil hydrology, rainfall, and K leaching and its implications for grassland systems.

Modeling the mechanisms that control in-stream dissolved organic carbon dynamics in upland and forested catchments

[1] We present a new, process-based model of soil and stream water dissolved organic carbon (DOC): the Integrated Catchments Model for Carbon (INCA-C). INCA-C is the first model of DOC cycling to explicitly include effects of different land cover types, hydrological flow paths, in-soil carbon biogeochemistry, and surface water processes on in-stream DOC concentrations. It can be calibrated using only routinely available monitoring data. INCA-C simulates daily DOC concentrations over a period of years to decades. Sources, sinks, and transformation of solid and dissolved organic carbon in peat and forest soils, wetlands, and streams as well as organic carbon mineralization in stream waters are modeled. INCA-C is designed to be applied to natural and seminatural forested and peat-dominated catchments in boreal and temperate regions. Simulations at two forested catchments showed that seasonal and interannual patterns of DOC concentration could be modeled using climate-related parameters alone. A sensitivity analysis showed that model predictions were dependent on the mass of organic carbon in the soil and that in-soil process rates were dependent on soil moisture status. Sensitive rate coefficients in the model included those for organic carbon sorption and desorption and DOC mineralization in the soil. The model was also sensitive to the amount of litter fall. Our results show the importance of climate variability in controlling surface water DOC concentrations and suggest the need for further research on the mechanisms controlling production and consumption of DOC in soils.

The acoustic signature of fluid flow in complex porous media

Effective medium approximations for the frequency-dependent and complex-valued effective stiffness tensors of cracked/ porous rocks with multiple solid constituents are developed on the basis of the T-matrix approach (based on integral equation methods for quasi-static composites), the elastic - viscoelastic correspondence principle, and a unified treatment of the local and global flow mechanisms, which is consistent with the principle of fluid mass conservation. The main advantage of using the T-matrix approach, rather than the first-order approach of Eshelby or the second-order approach of Hudson, is that it produces physically plausible results even when the volume concentrations of inclusions or cavities are no longer small. The new formulae, which operates with an arbitrary homogeneous (anisotropic) reference medium and contains terms of all order in the volume concentrations of solid particles and communicating cavities, take explicitly account of inclusion shape and spatial distribution independently. We show analytically that an expansion of the T-matrix formulae to first order in the volume concentration of cavities (in agreement with the dilute estimate of Eshelby) has the correct dependence on the properties of the saturating fluid, in the sense that it is consistent with the Brown-Korringa relation, when the frequency is sufficiently low. We present numerical results for the (anisotropic) effective viscoelastic properties of a cracked permeable medium with finite storage porosity, indicating that the complete T-matrix formulae (including the higher-order terms) are generally consistent with the Brown-Korringa relation, at least if we assume the spatial distribution of cavities to be the same for all cavity pairs. We have found an efficient way to treat statistical correlations in the shapes and orientations of the communicating cavities, and also obtained a reasonable match between theoretical predictions (based on a dual porosity model for quartz-clay mixtures, involving relatively flat clay-related pores and more rounded quartz-related pores) and laboratory results for the ultrasonic velocity and attenuation spectra of a suite of typical reservoir rocks. (C) 2003 Elsevier B.V. All rights reserved.

Assessing nitrogen dynamics in European ecosystems, integrating measurement and modelling: conclusions

This contribution closes this special issue of Hydrology and Earth System Sciences concerning the assessment of nitrogen dynamics in catchments across Europe within a semi-distributed Integrated Nitrogen model for multiple source assessment in Catchments (INCA). New developments in the understanding of the factors and processes determining the concentrations and loads of nitrogen are outlined. The ability of the INCA model to simulate the hydrological and nitrogen dynamics of different European ecosystems is assessed and the results of the first scenario analyses investigating the impacts of deposition, climatic and land-use change on the nitrogen dynamics are summarised. Consideration is given as to how well the model has performed as a generic too] for describing the nitrogen dynamics of European ecosystems across Arctic, Maritime. Continental and Mediterranean climates, its role in new research initiatives and future research requirements.

Evaluation of the sea ice simulation in a new coupled atmosphere-ocean climate model (HadGEM1)

[ 1] A rapid increase in the variety, quality, and quantity of observations in polar regions is leading to a significant improvement in the understanding of sea ice dynamic and thermodynamic processes and their representation in global climate models. We assess the simulation of sea ice in the new Hadley Centre Global Environmental Model (HadGEM1) against the latest available observations. The HadGEM1 sea ice component uses elastic-viscous-plastic dynamics, multiple ice thickness categories, and zero-layer thermodynamics. The model evaluation is focused on the mean state of the key variables of ice concentration, thickness, velocity, and albedo. The model shows good agreement with observational data sets. The variability of the ice forced by the North Atlantic Oscillation is also found to agree with observations.

Evaluating a new LISFLOOD-FP formulation with data from the summer 2007 floods in Tewkesbury, UK

Two-dimensional flood inundation modelling is a widely used tool to aid flood risk management. In urban areas, where asset value and population density are greatest, the model spatial resolution required to represent flows through a typical street network (i.e. < 10m) often results in impractical computational cost at the whole city scale. Explicit diffusive storage cell models become very inefficient at such high resolutions, relative to shallow water models, because the stable time step in such schemes scales as a quadratic of resolution. This paper presents the calibration and evaluation of a recently developed new formulation of the LISFLOOD-FP model, where stability is controlled by the Courant–Freidrichs–Levy condition for the shallow water equations, such that, the stable time step instead scales linearly with resolution. The case study used is based on observations during the summer 2007 floods in Tewkesbury, UK. Aerial photography is available for model evaluation on three separate days from the 24th to the 31st of July. The model covered a 3.6 km by 2 km domain and was calibrated using gauge data from high flows during the previous month. The new formulation was benchmarked against the original version of the model at 20 m and 40 m resolutions, demonstrating equally accurate performance given the available validation data but at 67x faster computation time. The July event was then simulated at the 2 m resolution of the available airborne LiDAR DEM. This resulted in a significantly more accurate simulation of the drying dynamics compared to that simulated by the coarse resolution models, although estimates of peak inundation depth were similar.

Controls on boundary layer ventilation: Boundary layer processes and large-scale dynamics

Midlatitude cyclones are important contributors to boundary layer ventilation. However, it is uncertain how efficient such systems are at transporting pollutants out of the boundary layer, and variations between cyclones are unexplained. In this study 15 idealized baroclinic life cycles, with a passive tracer included, are simulated to identify the relative importance of two transport processes: horizontal divergence and convergence within the boundary layer and large-scale advection by the warm conveyor belt. Results show that the amount of ventilation is insensitive to surface drag over a realistic range of values. This indicates that although boundary layer processes are necessary for ventilation they do not control the magnitude of ventilation. A diagnostic for the mass flux out of the boundary layer has been developed to identify the synoptic-scale variables controlling the strength of ascent in the warm conveyor belt. A very high level of correlation (R-2 values exceeding 0.98) is found between the diagnostic and the actual mass flux computed from the simulations. This demonstrates that the large-scale dynamics control the amount of ventilation, and the efficiency of midlatitude cyclones to ventilate the boundary layer can be estimated using the new mass flux diagnostic. We conclude that meteorological analyses, such as ERA-40, are sufficient to quantify boundary layer ventilation by the large-scale dynamics.

Some new strategies for the chemical separation of actinides and lanthanides

A future goal in nuclear fuel reprocessing is the conversion or transmutation of the long-lived radioisotopes of minor actinides, such as americium, into short-lived isotopes by irradiation with neutrons. In order to achieve this transmutation, it is necessary to separate the minor actinides(III), [An(Ill)], from the lanthanides(III), [Ln(Ill)], by solvent extraction (partitioning), because the lanthanides absorb neutrons too effectively and hence limit neutron capture by the transmutable actinides. Partitioning using ligands containing only carbon, hydrogen, nitrogen and oxygen atoms is desirable because they are completely incinerable and thus the final volume of waste is minimised [1]. Nitric acid media will be used in the extraction experiments because it is envisaged that the An(III)/Ln(III) separation process could take place after the PUREX process. There is no doubt that the correct design of a molecule that is capable of acting as a ligand or extraction reagent is required for the effective separation of metal ions such as actinides(III) from lanthanides. Recent attention has been directed towards heterocyclic ligands with for the preferential separation of the minor actinides. Although such molecules have a rich chemistry, this is only now becoming sufficiently well understood in relation to the partitioning process [2]. The molecules shown in Figures I and 2 will be the principal focus of this study. Although the examples chosen here are used rather specific, the guidelines can be extended to other areas such as the separation of precious metals [3].

Reclassification of Bacteroides putredinis (Weinberg et al., 1937) in a New Genus Alistipes gen. nov., as Alistipes putredinis comb. nov., and description of Alistipes finegoldii sp nov., from human sources

During studies on the bacteriology of appendicitis in children, we often isolated from inflamed and non-inflamed tissue samples, an unusual bile-resistant pigment-producing strictly anaerobic gram-negative rod. Phenotypically this organism resembles members of Bacteroides fragilis group of species, as it is resistant to bile and exhibits a special-potency-disk pattern (resistance to vancomycin, kanamycin and colistin) typical for the B. fragilis group. However, the production of brown pigment on media containing haemolysed blood and a cellular fatty acid composition dominated by iso-C15:0, suggests that the organism most closely resembles species of the genus Porphyromonas. However, the unidentified organism differs from porphyromonads by being bile-resistant and by not producing butyrate as a metabolic end-product. Comparative 16S ribosomal RNA gene sequencing studies show the unidentified organism represents a distinct sub-line, associated with but distinct from, the miss-classified species Bacteroides putredinis. The clustering of the unidentified bacterium with Bacteroides putredinis was statistically significant, but they displayed >4% sequence divergence with each other. Chromosomal DNA-DNA pairing studies further confirmed the separateness of the unidentified bacterium and Bacteroides putredinis. Based on phenotypic and phylogenetic considerations, it is proposed that Bacteroides putredinis and the unidentified bacterium from human sources be classified in a new genus Alistipes, as Alistipes putredinis comb. nov. and Alistipes finegoldii sp. nov., respectively. The type strain of Alistipes finegoldii is CCUG 46020(T) (= AHN2437(T)).

Emerging hybrid practices in construction design work: role of mixed media

Information technologies are used across all stages of the construction process, and are crucial in the delivery of large projects. Drawing on detailed research on a construction megaproject, we take a practice-based approach to examining the practical and theoretical tensions between existing ways of working and the introduction of new coordination tools in this paper. We analyze the new hybrid practices that emerge, using insights from actor-network theory to articulate the delegation of actions to material and digital objects within ecologies of practice. The three vignettes that we discuss highlight this delegation of actions, the “plugging” and “patching” of ecologies occurring across media and the continual iterations of working practices between different types of media. By shifting the focus from tools to these wider ecologies of practice, the approach has important managerial mplications for the stabilization of new technologies and practices and for managing technological change on large construction projects. We conclude with a discussion of new directions for research, oriented to further elaborating on the importance of the material in understanding change.

Studying reactive processes with classical dynamics: rebinding dynamics in MbNO

A new surface-crossing algorithm suitable for describing bond-breaking and bond-forming processes in molecular dynamics simulations is presented. The method is formulated for two intersecting potential energy manifolds which dissociate to different adiabatic states. During simulations, crossings are detected by monitoring an energy criterion. If fulfilled, the two manifolds are mixed over a finite number of time steps, after which the system is propagated on the second adiabat and the crossing is carried out with probability one. The algorithm is extensively tested (almost 0.5 mu s of total simulation time) for the rebinding of NO to myoglobin. The unbound surface ((FeNO)-N-...) is represented using a standard force field, whereas the bound surface (Fe-NO) is described by an ab initio potential energy surface. The rebinding is found to be nonexponential in time, in agreement with experimental studies, and can be described using two time constants. Depending on the asymptotic energy separation between the manifolds, the short rebinding timescale is between 1 and 9 ps, whereas the longer timescale is about an order of magnitude larger. NO molecules which do not rebind within 1 ns are typically found in the Xenon-4 pocket, indicating the high affinity of NO to this region in the protein.