Infant sensitivity to negative maternal emotional shifts: Effects of infant sex, maternal postnatal depression, and interactive style

This study examined the effects of infant sex, maternal postnatal depression, and maternal interactive style on infant sensitivity to maternal negative emotional shifts. Face-to-face interactions of 68 mother–infant dyads were analyzed at 8 and 18 weeks. Twenty-five (28%) mothers had postnatal depression. Interactions were analyzed in terms of overall maternal interactive style: “sensitive,” “anxious,” “intrusive,” and “sad.” Episodes of negative shifts in maternal emotional expression were recorded, along with expressions of infant sensitivity to these changes. Daughters of depressed mothers showed higher rates of sensitivity to maternal negative emotion whereas their sons showed lower rates, in comparison to both girl and boy infants of well mothers. While maternal interactive style had no effect on 8-week infant sensitivity to maternal negative emotional shifts, high rates of 18-week infant sensitivity were predicted by both an 8-week and a concurrent, “sad” maternal interactive style. The findings are discussed in relation to theories of emotional and interpersonal development.

Cloud-resolving simulations of deep convection over a heated mountain

Cloud-resolving numerical simulations of airflow over a diurnally heated mountain ridge are conducted to explore the mechanisms and sensitivities of convective initiation under high pressure conditions. The simulations are based on a well-observed convection event from the Convective and Orographically Induced Precipitation Study (COPS) during summer 2007, where an isolated afternoon thunderstorm developed over the Black Forest mountains of central Europe, but they are idealized to facilitate understanding and reduce computational expense. In the conditionally unstable but strongly inhibited flow under consideration, sharp horizontal convergence over the mountain acts to locally weaken the inhibition and moisten the dry midtroposphere through shallow cumulus detrainment. The onset of deep convection occurs not through the deep ascent of a single updraft but rather through a rapid succession of thermals that are vented through the mountain convergence zone into the deepening cloud mass. Emerging thermals rise through the saturated wakes of their predecessors, which diminishes the suppressive effects of entrainment and allows for rapid glaciation above the freezing level as supercooled cloud drops rime onto preexisting ice particles. These effects strongly enhance the midlevel cloud buoyancy and enable rapid ascent to the tropopause. The existence and vigor of the convection is highly sensitive to small changes in background wind speed U0, which controls the strength of the mountain convergence and the ability of midlevel moisture to accumulate above the mountain. Whereas vigorous deep convection develops for U0 = 0 m s−1, deep convection is completely eliminated for U0 = 3 m s−1. Although deep convection is able to develop under intermediate winds (U0 = 1.5 m s−1), its formation is highly sensitive to small-amplitude perturbations in the initial flow.

From CAD to virtual reality: modelling approaches, data exchange and interactive 3D building design tools

Virtual reality has the potential to improve visualisation of building design and construction, but its implementation in the industry has yet to reach maturity. Present day translation of building data to virtual reality is often unidirectional and unsatisfactory. Three different approaches to the creation of models are identified and described in this paper. Consideration is given to the potential of both advances in computer-aided design and the emerging standards for data exchange to facilitate an integrated use of virtual reality. Commonalities and differences between computer-aided design and virtual reality packages are reviewed, and trials of current system, are described. The trials have been conducted to explore the technical issues related to the integrated use of CAD and virtual environments within the house building sector of the construction industry and to investigate the practical use of the new technology.

Simulations of the London urban heat island

We present simulations of London's meteorology using the Met Office Unified Model with a new, sophisticated surface energy-balance scheme to represent the urban surfaces, called MORUSES. Simulations are performed with the urban surfaces represented and with the urban surfaces replaced with grass in order to calculate the urban increment on the local meteorology. The local urban effects were moderated to some extent by the passage of an onshore flow that propagated up the Thames estuary and across the city, cooling London slightly in the afternoon. Validations of screen-level temperature show encouraging agreement to within 1–2 K, when the urban increment is up to 5 K. The model results are then used to examine factors shaping the spatial and temporal structure of London's atmospheric boundary layer. The simulations reconcile the differences in the temporal evolution of the urban heat island (UHI) shown in various studies and demonstrate that the variation of UHI with time depends strongly on the urban fetch. The UHI at a location downwind of the city centre shows a decrease in UHI during the night, while the UHI at the city centre stays constant. Finally, the UHI at a location upwind of the city centre increases continuously. The magnitude of the UHI by the time of the evening transition increases with urban fetch. The urban increments are largest at night, when the boundary layer is shallow. The boundary layer experiences continued warming after sunset, as the heat from the urban fabric is released, and a weakly convective boundary layer develops across the city. The urban land-use fraction is the dominant control on the spatial structure in the sensible heat flux and the resulting urban increment, although even the weak advection present in this case study is sufficient to advect the peak temperature increments downwind of the most built-up areas. Copyright © 2011 Royal Meteorological Society and British Crown Copyright, the Met Office

Belowground interactive effects of elevated CO2, plant diversity and earthworms in grassland microcosms

The potential interactive effects of future atmospheric CO2 concentrations and plant diversity loss on the functioning of belowground systems are still poorly understood. Using a microcosm greenhouse approach with assembled grassland plant communities of different diversity (1, 4 and 8 species), we explored the interactive effects between plant species richness and elevated CO2 (ambient and + 200 p.p.m.v. CO2) on earthworms and microbial biomass. We hypothesised that the beneficial effect of increasing plant species richness on earthworm performance and microbial biomass will be modified by elevated CO2 through impacts on belowground organic matter inputs, soil water availability and nitrogen availability. We found higher earthworm biomass in eight species mixtures under elevated CO2, and higher microbial biomass under elevated CO2 in four and eight species mixtures if earthworms were present. The results suggest that plant driven changes in belowground organic matter inputs, soil water availability and nitrogen availability explain the interactive effects of CO2 and plant diversity on the belowground compartment. The interacting mechanisms by which elevated CO2 modified the impact of plant diversity on earthworms and microorganisms are discussed.

Modeling the tetraphenylalanine-PEG hybrid amphiphile: from DFT calculations on the peptide to molecular dynamics simulations on the conjugate

The conformational properties of the hybrid amphiphile formed by the conjugation of a hydrophobic peptide with four phenylalanine (Phe) residues and hydrophilic poly(ethylene glycol), have been investigated using quantum mechanical calculations and atomistic molecular dynamics simulations. The intrinsic conformational preferences of the peptide were examined using the building-up search procedure combined with B3LYP/ 6-31G(d) geometry optimizations, which led to the identification of 78, 78, and 92 minimum energy structures for the peptides containing one, two, and four Phe residues. These peptides tend to adopt regular organizations involving turn-like motifs that define ribbon or helicallike arrangements. Furthermore, calculations indicate that backbone ... side chain interactions involving the N-H of the amide groups and the pi clouds of the aromatic rings play a crucial role in Phe-containing peptides. On the other hand,MD simulations on the complete amphiphile in aqueous solution showed that the polymer fragment rapidly unfolds maximizing the contacts with the polar solvent, even though the hydrophobic peptide reduce the number of waters of hydration with respect to an individual polymer chain of equivalent molecular weight. In spite of the small effect of the peptide in the hydrodynamic properties of the polymer, we conclude that the two counterparts of the amphiphile tend to organize as independent modules.

Evaluating the structure and magnitude of the ash plume during the initial phase of the 2010 Eyjafjallajökull eruption using lidar observations and NAME simulations

The Eyjafjallajökull volcano in Iceland erupted explosively on 14 April 2010, emitting a plume of ash into the atmosphere. The ash was transported from Iceland toward Europe where mostly cloud-free skies allowed ground-based lidars at Chilbolton in England and Leipzig in Germany to estimate the mass concentration in the ash cloud as it passed overhead. The UK Met Office's Numerical Atmospheric-dispersion Modeling Environment (NAME) has been used to simulate the evolution of the ash cloud from the Eyjafjallajökull volcano during the initial phase of the ash emissions, 14–16 April 2010. NAME captures the timing and sloped structure of the ash layer observed over Leipzig, close to the central axis of the ash cloud. Relatively small errors in the ash cloud position, probably caused by the cumulative effect of errors in the driving meteorology en route, result in a timing error at distances far from the central axis of the ash cloud. Taking the timing error into account, NAME is able to capture the sloped ash layer over the UK. Comparison of the lidar observations and NAME simulations has allowed an estimation of the plume height time series to be made. It is necessary to include in the model input the large variations in plume height in order to accurately predict the ash cloud structure at long range. Quantitative comparison with the mass concentrations at Leipzig and Chilbolton suggest that around 3% of the total emitted mass is transported as far as these sites by small (<100 μm diameter) ash particles.

BET surface area of carbonaceous adsorbents: verification using geometric considerations and GCMC simulations on virtual porous carbon models

The applicability of BET model for calculation of surface area of activated carbons is checked by using molecular simulations. By calculation of geometric surface areas for the simple model carbon slit-like pore with the increasing width, and by comparison of the obtained values with those for the same systems from the VEGA ZZ package (adsorbate-accessible molecular surface), it is shown that the latter methods provide correct values. For the system where a monolayer inside a pore is created the ASA approach (GCMC, Ar, T = 87 K) underestimates the value of surface area for micropores (especially, where only one layer is observed and/or two layers of adsorbed Ar are formed). Therefore, we propose the modification of this method based on searching the relationship between the pore diameter and the number of layers in a pore. Finally BET; original andmodified ASA; and A, B and C-point surface areas are calculated for a series of virtual porous carbons using simulated Ar adsorption isotherms (GCMC and T = 87 K). The comparison of results shows that the BET method underestimates and not, as it was usually postulated, overestimates the surface areas of microporous carbons.

Testing isotherm models and recovering empirical relationships for adsorption in microporous carbons using virtual carbon models and grand canonical Monte Carlo simulations

Using the plausible model of activated carbon proposed by Harris and co-workers and grand canonical Monte Carlo simulations, we study the applicability of standard methods for describing adsorption data on microporous carbons widely used in adsorption science. Two carbon structures are studied, one with a small distribution of micropores in the range up to 1 nm, and the other with micropores covering a wide range of porosity. For both structures, adsorption isotherms of noble gases (from Ne to Xe), carbon tetrachloride and benzene are simulated. The data obtained are considered in terms of Dubinin-Radushkevich plots. Moreover, for benzene and carbon tetrachloride the temperature invariance of the characteristic curve is also studied. We show that using simulated data some empirical relationships obtained from experiment can be successfully recovered. Next we test the applicability of Dubinin's related models including the Dubinin-Izotova, Dubinin-Radushkevich-Stoeckli, and Jaroniec-Choma equations. The results obtained demonstrate the limits and applications of the models studied in the field of carbon porosity characterization.

Hyper-parallel tempering Monte Carlo simulations of Ar adsorption in new models of microporous non-graphitizing activated carbon: effect of microporosity

The adsorption of gases on microporous carbons is still poorly understood, partly because the structure of these carbons is not well known. Here, a model of microporous carbons based on fullerene- like fragments is used as the basis for a theoretical study of Ar adsorption on carbon. First, a simulation box was constructed, containing a plausible arrangement of carbon fragments. Next, using a new Monte Carlo simulation algorithm, two types of carbon fragments were gradually placed into the initial structure to increase its microporosity. Thirty six different microporous carbon structures were generated in this way. Using the method proposed recently by Bhattacharya and Gubbins ( BG), the micropore size distributions of the obtained carbon models and the average micropore diameters were calculated. For ten chosen structures, Ar adsorption isotherms ( 87 K) were simulated via the hyper- parallel tempering Monte Carlo simulation method. The isotherms obtained in this way were described by widely applied methods of microporous carbon characterisation, i. e. Nguyen and Do, Horvath - Kawazoe, high- resolution alpha(a)s plots, adsorption potential distributions and the Dubinin - Astakhov ( DA) equation. From simulated isotherms described by the DA equation, the average micropore diameters were calculated using empirical relationships proposed by different authors and they were compared with those from the BG method.