Hydrodynamics with spin angular momentum from systematic coarse graining: a tutorial example

The derivation of time evolution equations for slow collective variables starting from a micro- scopic model system is demonstrated for the tutorial example of the classical, two-dimensional XY model. Projection operator techniques are used within a nonequilibrium thermodynamics framework together with molecular simulations in order to establish the building blocks of the hydrodynamics equations: Poisson brackets that determine the deterministic drift, the driving forces from the macroscopic free energy and the friction matrix. The approach is rather general and can be applied for deriving the equations of slow variables for a broad variety of systems.

Segmental dynamics in entangled linear polymer melts

We present molecular dynamics (MD) and slip-springs model simulations of the chain segmental dynamics in entangled linear polymer melts. The time-dependent behavior of the segmental orientation autocorrelation functions and mean-square segmental displacements are analyzed for both flexible and semiflexible chains, with particular attention paid to the scaling relations among these dynamic quantities. Effective combination of the two simulation methods at different coarse-graining levels allows us to explore the chain dynamics for chain lengths ranging from Z ≈ 2 to 90 entanglements. For a given chain length of Z ≈ 15, the time scales accessed span for more than 10 decades, covering all of the interesting relaxation regimes. The obtained time dependence of the monomer mean square displacements, g1(t), is in good agreement with the tube theory predictions. Results on the first- and second-order segmental orientation autocorrelation functions, C1(t) and C2(t), demonstrate a clear power law relationship of C2(t) C1(t)m with m = 3, 2, and 1 in the initial, free Rouse, and entangled (constrained Rouse) regimes, respectively. The return-to-origin hypothesis, which leads to inverse proportionality between the segmental orientation autocorrelation functions and g1(t) in the entangled regime, is convincingly verified by the simulation result of C1(t) g1(t)−1 t–1/4 in the constrained Rouse regime, where for well-entangled chains both C1(t) and g1(t) are rather insensitive to the constraint release effects. However, the second-order correlation function, C2(t), shows much stronger sensitivity to the constraint release effects and experiences a protracted crossover from the free Rouse to entangled regime. This crossover region extends for at least one decade in time longer than that of C1(t). The predicted time scaling behavior of C2(t) t–1/4 is observed in slip-springs simulations only at chain length of 90 entanglements, whereas shorter chains show higher scaling exponents. The reported simulation work can be applied to understand the observations of the NMR experiments.

Modelling the rheology of anisotropic particles adsorbed on a two-dimensional fluid interface

We present a general approach based on nonequilibrium thermodynamics for bridging the gap between a well-defined microscopic model and the macroscopic rheology of particle-stabilised interfaces. Our approach is illustrated by starting with a microscopic model of hard ellipsoids confined to a planar surface, which is intended to simply represent a particle-stabilised fluid–fluid interface. More complex microscopic models can be readily handled using the methods outlined in this paper. From the aforementioned microscopic starting point, we obtain the macroscopic, constitutive equations using a combination of systematic coarse-graining, computer experiments and Hamiltonian dynamics. Exemplary numerical solutions of the constitutive equations are given for a variety of experimentally relevant flow situations to explore the rheological behaviour of our model. In particular, we calculate the shear and dilatational moduli of the interface over a wide range of surface coverages, ranging from the dilute isotropic regime, to the concentrated nematic regime.

Volume-based size distribution of accumulation and coarse particles (PM0.1–10) from cooking fume during oil heating

Particulate matter generated during the cooking process has been identified as one of the major problems of indoor air quality and indoor environmental health. Reliable assessment of exposure to cooking-generated particles requires accurate information of emission characteristics especially the size distribution. This study characterizes the volume/mass-based size distribution of the fume particles at the oil-heating stage for the typical Chinese-style cooking in a laboratory kitchen. A laser-diffraction size analyzer is applied to measure the volume frequency of fume particles ranged from 0.1 to 10 μm, which contribute to most mass proportion in PM2.5 and PM10. Measurements show that particle emissions have little dependence on the types of vegetable oil used but have a close relationship with the heating temperature. It is found that volume frequency of fume particles in the range of 1.0–4.0 μm accounts for nearly 100% of PM0.1–10 with the mode diameter 2.7 μm, median diameter 2.6 μm, Sauter mean diameter 3.0 μm, DeBroukere mean diameter 3.2 μm, and distribution span 0.48. Such information on emission characteristics obtained in this study can be possibly used to improve the assessment of indoor air quality due to PM0.1–10 in the kitchen and residential flat.

Optical properties of Saharan dust aerosol and contribution from the coarse mode as measured during the Fennec 2011 aircraft campaign

New in-situ aircraft measurements of Saharan dust originating from Mali, Mauritania and Algeria taken during the Fennec 2011 aircraft campaign over a remote part of the Sahara Desert are presented. Size distributions extending to 300 μm are shown, representing measurements extending further into the coarse mode than previously published for airborne Saharan dust. A significant coarse mode was present in the size distribution measurements with effective diameter (deff) from 2.3 to 19.4 μm and coarse mode volume median diameter (dvc) from 5.8 to 45.3 μm. The mean size distribution had a larger relative proportion of coarse mode particles than previous aircraft measurements. The largest particles (with deff >12 μm, or dvc >25 μm) were only encountered within 1 km of the ground. Number concentration, mass loading and extinction coefficient showed inverse relationships to dust age since uplift. Dust particle size showed a weak exponential relationship to dust age. Two cases of freshly uplifted dust showed quite different characteristics of size distribution and number concentration. Single Scattering Albed (SSA) values at 550 nm calculated from the measured size distributions revealed high absorption ranging from 0.70 to 0.97 depending on the refractive index. SSA was found to be strongly related to deff. New instrumentation revealed that direct measurements, behind Rosemount inlets, overestimate SSA by up to 0.11 when deff is greater than 2 μm. This is caused by aircraft inlet inefficiencies and sampling losses. Previous measurements of SSA from aircraft measurements may also have been overestimates for this reason. Radiative transfer calculations indicate that the range of SSAs during Fennec 2011 can lead to underestimates in shortwave atmospheric heating rates by 2.0 to 3.0 times if the coarse mode is neglected. This will have an impact on Saharan atmospheric dynamics and circulation,which should be taken into account by numerical weather prediction and climate models.

Seasonal variations of the physical and optical characteristics of Saharan Dust: results from the Dust outflow and Deposition to the Ocean (DODO) experiment

North African dust is important for climate through its direct radiative effect on solar and terrestrial radiation and its role in the biogeochemical system. The Dust Outflow and Deposition to the Ocean project (DODO) aimed to characterize the physical and optical properties of airborne North African dust in two seasons and to use these observations to constrain model simulations, with the ultimate aim of being able to quantify the deposition of iron to the North Atlantic Ocean. The in situ properties of dust from airborne campaigns measured during February and August 2006, based at Dakar, Senegal, are presented here. Average values of the single scattering albedo (0.99, 0.98), mass specific extinction (0.85 m^2 g^-1 , 1.14 m^2 g^-1 ), asymmetry parameter (0.68, 0.68), and refractive index (1.53--0.0005i,1.53--0.0014i) for the accumulation mode were found to differ by varying degrees between the dry and wet season, respectively. It is hypothesized that these differences are due to different source regions and transport processes which also differ between the DODO campaigns. Elemental ratios of Ca/Al were found to differ between the dry and wet season (1.1 and 0.5, respectively). Differences in vertical profiles are found between seasons and between land and ocean locations and reflect the different dynamics of the seasons. Using measurements of the coarse mode size distribution and illustrative Mie calculations, the optical properties are found to be very sensitive to the presence and amount of coarse mode of mineral dust, and the importance of accurate measurements of the coarse mode of dust is highlighted.

Quantifying the effects of perturbing the physics of an interactive sulfur scheme using an ensemble of GCMs on the climateprediction.net platform

Aerosols from anthropogenic and natural sources have been recognized as having an important impact on the climate system. However, the small size of aerosol particles (ranging from 0.01 to more than 10 μm in diameter) and their influence on solar and terrestrial radiation makes them difficult to represent within the coarse resolution of general circulation models (GCMs) such that small-scale processes, for example, sulfate formation and conversion, need parameterizing. It is the parameterization of emissions, conversion, and deposition and the radiative effects of aerosol particles that causes uncertainty in their representation within GCMs. The aim of this study was to perturb aspects of a sulfur cycle scheme used within a GCM to represent the climatological impacts of sulfate aerosol derived from natural and anthropogenic sulfur sources. It was found that perturbing volcanic SO2 emissions and the scavenging rate of SO2 by precipitation had the largest influence on the sulfate burden. When these parameters were perturbed the sulfate burden ranged from 0.73 to 1.17 TgS for 2050 sulfur emissions (A2 Special Report on Emissions Scenarios (SRES)), comparable with the range in sulfate burden across all the Intergovernmental Panel on Climate Change SRESs. Thus, the results here suggest that the range in sulfate burden due to model uncertainty is comparable with scenario uncertainty. Despite the large range in sulfate burden there was little influence on the climate sensitivity, which had a range of less than 0.5 K across the ensemble. We hypothesize that this small effect was partly associated with high sulfate loadings in the control phase of the experiment.

Calibration of uncertain flood inundation models using remotely sensed water levels

A traditional method of validating the performance of a flood model when remotely sensed data of the flood extent are available is to compare the predicted flood extent to that observed. The performance measure employed often uses areal pattern-matching to assess the degree to which the two extents overlap. Recently, remote sensing of flood extents using synthetic aperture radar (SAR) and airborne scanning laser altimetry (LIDAR) has made more straightforward the synoptic measurement of water surface elevations along flood waterlines, and this has emphasised the possibility of using alternative performance measures based on height. This paper considers the advantages that can accrue from using a performance measure based on waterline elevations rather than one based on areal patterns of wet and dry pixels. The two measures were compared for their ability to estimate flood inundation uncertainty maps from a set of model runs carried out to span the acceptable model parameter range in a GLUE-based analysis. A 1 in 5-year flood on the Thames in 1992 was used as a test event. As is typical for UK floods, only a single SAR image of observed flood extent was available for model calibration and validation. A simple implementation of a two-dimensional flood model (LISFLOOD-FP) was used to generate model flood extents for comparison with that observed. The performance measure based on height differences of corresponding points along the observed and modelled waterlines was found to be significantly more sensitive to the channel friction parameter than the measure based on areal patterns of flood extent. The former was able to restrict the parameter range of acceptable model runs and hence reduce the number of runs necessary to generate an inundation uncertainty map. A result of this was that there was less uncertainty in the final flood risk map. The uncertainty analysis included the effects of uncertainties in the observed flood extent as well as in model parameters. The height-based measure was found to be more sensitive when increased heighting accuracy was achieved by requiring that observed waterline heights varied slowly along the reach. The technique allows for the decomposition of the reach into sections, with different effective channel friction parameters used in different sections, which in this case resulted in lower r.m.s. height differences between observed and modelled waterlines than those achieved by runs using a single friction parameter for the whole reach. However, a validation of the modelled inundation uncertainty using the calibration event showed a significant difference between the uncertainty map and the observed flood extent. While this was true for both measures, the difference was especially significant for the height-based one. This is likely to be due to the conceptually simple flood inundation model and the coarse application resolution employed in this case. The increased sensitivity of the height-based measure may lead to an increased onus being placed on the model developer in the production of a valid model

Reactive Halogens in the Marine Boundary Layer (RHaMBLe): the tropical North Atlantic experiments

The NERC UK SOLAS-funded Reactive Halogens in the Marine Boundary Layer (RHaMBLe) programme comprised three field experiments. This manuscript presents an overview of the measurements made within the two simultaneous remote experiments conducted in the tropical North Atlantic in May and June 2007. Measurements were made from two mobile and one ground-based platforms. The heavily instrumented cruise D319 on the RRS Discovery from Lisbon, Portugal to São Vicente, Cape Verde and back to Falmouth, UK was used to characterise the spatial distribution of boundary layer components likely to play a role in reactive halogen chemistry. Measurements onboard the ARSF Dornier aircraft were used to allow the observations to be interpreted in the context of their vertical distribution and to confirm the interpretation of atmospheric structure in the vicinity of the Cape Verde islands. Long-term ground-based measurements at the Cape Verde Atmospheric Observatory (CVAO) on São Vicente were supplemented by long-term measurements of reactive halogen species and characterisation of additional trace gas and aerosol species during the intensive experimental period. This paper presents a summary of the measurements made within the RHaMBLe remote experiments and discusses them in their meteorological and chemical context as determined from these three platforms and from additional meteorological analyses. Air always arrived at the CVAO from the North East with a range of air mass origins (European, Atlantic and North American continental). Trace gases were present at stable and fairly low concentrations with the exception of a slight increase in some anthropogenic components in air of North American origin, though NOx mixing ratios during this period remained below 20 pptv. Consistency with these air mass classifications is observed in the time series of soluble gas and aerosol composition measurements, with additional identification of periods of slightly elevated dust concentrations consistent with the trajectories passing over the African continent. The CVAO is shown to be broadly representative of the wider North Atlantic marine boundary layer; measurements of NO, O3 and black carbon from the ship are consistent with a clean Northern Hemisphere marine background. Aerosol composition measurements do not indicate elevated organic material associated with clean marine air. Closer to the African coast, black carbon and NO levels start to increase, indicating greater anthropogenic influence. Lower ozone in this region is possibly associated with the increased levels of measured halocarbons, associated with the nutrient rich waters of the Mauritanian upwelling. Bromide and chloride deficits in coarse mode aerosol at both the CVAO and on D319 and the continuous abundance of inorganic gaseous halogen species at CVAO indicate significant reactive cycling of halogens. Aircraft measurements of O3 and CO show that surface measurements are representative of the entire boundary layer in the vicinity both in diurnal variability and absolute levels. Above the inversion layer similar diurnal behaviour in O3 and CO is observed at lower mixing ratios in the air that had originated from south of Cape Verde, possibly from within the ITCZ. ECMWF calculations on two days indicate very different boundary layer depths and aircraft flights over the ship replicate this, giving confidence in the calculated boundary layer depth.

Voronoi, Delaunay, and Block-Structured Mesh Refinement for Solution of the Shallow-Water Equations on the Sphere

Alternative meshes of the sphere and adaptive mesh refinement could be immensely beneficial for weather and climate forecasts, but it is not clear how mesh refinement should be achieved. A finite-volume model that solves the shallow-water equations on any mesh of the surface of the sphere is presented. The accuracy and cost effectiveness of four quasi-uniform meshes of the sphere are compared: a cubed sphere, reduced latitude–longitude, hexagonal–icosahedral, and triangular–icosahedral. On some standard shallow-water tests, the hexagonal–icosahedral mesh performs best and the reduced latitude–longitude mesh performs well only when the flow is aligned with the mesh. The inclusion of a refined mesh over a disc-shaped region is achieved using either gradual Delaunay, gradual Voronoi, or abrupt 2:1 block-structured refinement. These refined regions can actually degrade global accuracy, presumably because of changes in wave dispersion where the mesh is highly nonuniform. However, using gradual refinement to resolve a mountain in an otherwise coarse mesh can improve accuracy for the same cost. The model prognostic variables are height and momentum collocated at cell centers, and (to remove grid-scale oscillations of the A grid) the mass flux between cells is advanced from the old momentum using the momentum equation. Quadratic and upwind biased cubic differencing methods are used as explicit corrections to a fast implicit solution that uses linear differencing.

Predicting mesh density for adaptive modelling of the global atmosphere

The shallow water equations are solved using a mesh of polygons on the sphere, which adapts infrequently to the predicted future solution. Infrequent mesh adaptation reduces the cost of adaptation and load-balancing and will thus allow for more accurate mapping on adaptation. We simulate the growth of a barotropically unstable jet adapting the mesh every 12 h. Using an adaptation criterion based largely on the gradient of the vorticity leads to a mesh with around 20 per cent of the cells of a uniform mesh that gives equivalent results. This is a similar proportion to previous studies of the same test case with mesh adaptation every 1–20 min. The prediction of the mesh density involves solving the shallow water equations on a coarse mesh in advance of the locally refined mesh in order to estimate where features requiring higher resolution will grow, decay or move to. The adaptation criterion consists of two parts: that resolved on the coarse mesh, and that which is not resolved and so is passively advected on the coarse mesh. This combination leads to a balance between resolving features controlled by the large-scale dynamics and maintaining fine-scale features.

Annual textural banding in Holocene estuarine silts, Severn Estuary Levels (SW Britain): patterns, cause and implications

A high-resolution textural study has been made of laminated and banded estuarine silts exposed intertidally at representative localities and horizons in the Holocene deposits of the Severn Estuary Levels. The laminae, on a submillimetre to millimetre scale, are sharp-based, graded couplets formed of a lower silty part overlain by a finer-textured clayey element. The centimetre- to decimetre-scale banding is formed of laminae in alternating, gradually intergrading sets of relatively coarse and relative fine-grained examples. At outcrop in the field, the banding is recognizable because the coarse sets prove to be recessive to varying degrees under the influence of weathering and current action. Independent evidence at two localities points toward an annual origin for the banding; at a third it arose during part of what appears to have been a relatively short period. Quantified physical arguments suggest that the textural banding is a response of suspended fine sediment to marked seasonal changes in sea temperature and windiness. The banded silts occur in four distinct stratigraphical contexts and record high deposition rates (order 0.01-0.1 m/yr). Because physical factors determine their textures, the silts potentially afford insights in all contexts into aspects of changing Holocene climatic conditions. In one context, the thickness of the bands points to high (order 0.01-0.1 m/yr) but comparatively short-lived (order 10s-100s yrs) rates of relative water-level rise. In the others, however, the banding has no implications for sea-level behaviour, and simply records gross environmental disequilibrium, for example, the recovery of mudflats/marshes after an erosional episode. Similarly, because on account of their rapid accumulation the banded silts preserve animal and human tracks and trackways especially well, they provide an archive of animal and human behaviour in the area during the Holocene.

Seasonality of modern pollen and sediment deposition in an estuarine context: the Severn Estuary Levels, southwest England

Recent sedimentological and palynological research on subfossil Holocene banded sediments from the Severn Estuary Levels suggested seasonality of deposition, registered by variations in mineral grain-size and pollen assemblages between different parts of the bands. Here we provide data that strengthen this interpretation from sampling of modern sediments and pollen deposition on an active mudflat and saltmarsh on the margin of the Severn Estuary, and comparison with a vegetation survey and contemporary records of climate, river and tidal regimes. The results of grain-size analysis indicate deposition of comparatively coarse-grained silts during the relatively cool and windy conditions of winter and comparatively fine-grained sediments during relatively warm and calm summer months. Pollen analysis demonstrates the significance of long-term storage of pollen grains and fern spores in the estuarine waterbody, superimposed on which seasonal variations in pollen inputs from local and regional vegetation remain detectable. Copyright (C) 2007 John Wiley & Sons, Ltd.

Seasonality of delta C-13 and C/N ratios in modern and mid-holocene sediments in the Severn Estuary levels, SW Britain

Bulk organic VC and C/N ratios from mid-Holocene salt-marsh deposits with sedimentary banding reveal subtle but significant differences between coarse- and fine-grained deposits. These are consistent with findings from seasonally sampled modern silts, and with the interpretation, on physical and palynological grounds, of the fine-grained and coarse-grained components as warm-season and cold-season deposits, respectively. The control is considered to be seasonal variations in the character of the organic matter supplied.

Laser granulometry of Holocene estuarine silts: effects of hydrogen peroxide treatment

The Holocene estuarine silts of the Severn Estuary Levels (southwest Britain) are representative of their kind in northwest Europe. They contain two broad types of plant material: particles codeposited with mineral grains from the estuarine water body, and extraneous debris (stems of indigenous prior plants; post depositional root matter) which is difficult to remove completely by physical means. Treatment with hydrogen peroxide before laser granulometry removes all plant material regardless of kind, drastically reduces values for the mean grain size and median size relative to untreated samples, but has little effect on the mode, except for a restricted group of bimodal-platykurtic, medium-coarse silts. It is concluded that, in the case of sediments of the general kind examined, no advantages acrue from the treatment of samples with hydrogen peroxide prior to analysis. Although a discrete rather than continuous variable, values of the mode obtained from untreated sediments are suggested to be acceptable for most purposes where a measure of central tendency is required.