Goal-oriented a posteriori error estimates for transport problems

Some aspects of goal-oriented a posteriori error estimation are addressed in the context of steady convection–diffusion equations. The difference between the exact and approximate values of a linear target functional is expressed in terms of integrals that depend on the solutions to the primal and dual problems. Gradient averaging techniques are employed to separate the element residual and diffusive flux errors without introducing jump terms. The dual solution is computed numerically and interpolated using higher-order basis functions. A node-based approach to localization of global errors in the quantities of interest is pursued. A possible violation of Galerkin orthogonality is taken into account. Numerical experiments are performed for centered and upwind-biased approximations of a 1D boundary value problem.     

A parameterized model of heat storage by lake sediments

A model of seasonal heat storage by lake sediments is proposed oriented at applications in climate modeling and at lake parameterization in numerical weather prediction. The computational efficiency is achieved by reformulating of the heat transfer problem as a set of ordinary differential equations for evolution of the temperature wave inside the upper sediment layer. Arising temperature and depth scales completely replace the conductivity of the sediment in the heat transfer equation and can be easily achieved from the lake water temperature observations without any data on the sediment thermal properties. The method is proposed for the scales estimation from the inverse solution of the model equations in special case of the constant water-sediment heat flux in ice-covered lakes. The method is tested on data from sediments of Lake Krasnoye, North-Western Russia. The long-term (1961–2002) modeling of temperature in German lakes Müggelsee and Heiligensee with a coupled one-dimensional model of lake water column and sediments has demonstrated an appreciable effect of the sediment heat storage on near-bottom temperatures in both lakes. Thus, incorporation of the sediment layer into lake temperature models can essentially improve, at low computational costs, the model performance, especially for shallow lakes. In addition, a better forecast of near-bottom temperature evolution on climatic scales can provide a better understanding of the response of lake benthic communities to global warming.     

Influence of steel substrate roughness on morphology and mesostructure of TiO2 porous layers produced by template-assisted dip coating

Mesoporous titania films were prepared by template-assisted dip coating on 1.4301 stainless-steel substrates processed by grinding and spark erosion to different degrees of roughness. The influence of substrate roughness on the morphology and mesostructure of deposited films was studied. Textures produced by grinding with roughness R_a ranging from 0.10 to 0.78 μm did not noticeably affect the pore structure as confirmed by similar pore size and a single cubic mesophase formed on grinded steel. Grinding had a modest effect on the film integrity which manifested in fractures developed in the texture depressions. Greater roughness of the steel produced by spark erosion affected the micelle self-assembly process yielding two different mesophases on a substrate of 1.08 μm roughness, and resulting in a predominant loss of templated mesostructure on a rougher (R_a = 2.69 μm) substrate surface. Film surface area expressed as m² BET per m² of the substrate planar dimensions increased with substrate roughness. Higher roughness resulted in higher photocatalytic activity of crystalline films when tested in methylene blue decomposition. Given that a moderate surface texture had a negligible effect on the film mesostructure, introducing controlled substrate roughness may serve as a technique to enhance the total film surface area.     

Experimental Study of Laminar Convective Condensation of Pure Vapor Inside an Inclined Circular Tube

Convective condensation of pure ethanol vapor inside a smooth tube of inner diameter 4.8 mm and of length 200 mm is studied. The experiments have been carried out at temperature 58°C corresponding to the pressure of 440 mbar, the vapor mass velocity varying from 0.24 to 2.04 kg/(m² s). The dependency of the Heat Transfer Coefficient (HTC) is investigated experimentally both subject to the temperature difference between the saturated vapor and the wall and subject to the condenser inclination. The results show that the HTC reduces with growth of the temperature difference. The dependency of the HTC on inclination has a maximum in the range 15°–35° due to the complex gravity drainage mechanism of the condensed liquid. The results could be useful for development of compact effective cooling systems for space and ground application.     

Organometallic DNA–B12 Conjugates as Potential Oligonucleotide Vectors: Synthesis and Structural and Binding Studies with Human Cobalamin-Transport Proteins

The synthesis and structural characterization of Co-(dN)₂₅-Cbl (Cbl: cobalamin; dN: deoxynucleotide) and Co-(dN)₃₉-Cbl, which are organometallic DNA–B₁₂ conjugates with single DNA strands consisting of 25 and 39 deoxynucleotides, respectively, and binding studies of these two DNA–Cbl conjugates to three homologous human Cbl transporting proteins, transcobalamin (TC), intrinsic factor (IF), and haptocorrin (HC), are reported. This investigation tests the suitability of such DNA–Cbls for the task of eventual in vivo oligonucleotide delivery. The binding of DNA–Cbl to TC, IF, and HC was investigated in competition with either a fluorescent Cbl derivative and Co-(dN)₂₅-Cbl, or radiolabeled vitamin B₁₂ (⁵⁷Co-CNCbl) and Co-(dN)₂₅-Cbl or Co-(dN)₃₉-Cbl. Binding of the new DNA–Cbl conjugates was fast and tight with TC, but poorer with HC and IF, which extends a similar original finding with the simpler DNA–Cbl, Co-(dN)₁₈-Cbl. The contrasting affinities of TC versus IF and HC for the DNA–Cbl conjugates are rationalized herein by a stepwise mechanism of Cbl binding. Critical contributions to overall affinity result from gradual conformational adaptations of the Cbl-binding proteins to the DNA–Cbl, which is first bound to the respective β domains. This transition is fast with TC, but slow with IF and HC, with which weaker binding results. The invariably tight interaction of the DNA–Cbl conjugates with TC makes the Cbl moiety a potential natural vector for the specific delivery of oligonucleotide loads from the blood into cells.     

Large-area organic photovoltaic module—Fabrication and performance

Here we describe the fabrication of the largest (233 cm² total area) organic photovoltaic (OPV) module (polymer:fullerene) to be certified by the National Renewable Energy Laboratory (NREL). OPV solar cells were fabricated at Plextronics by spin coating a blend of poly 3-hexylthiophene-2,5 diyl (P3HT) and [6,6] phenyl C₆₁ butyric acid methyl ester (PCBM) on top of our hole transport layer (HTL), Plexcore^® OC. In laboratory-scale devices (0.09 cm²), this system routinely exhibits power conversion efficiencies exceeding 3.7%. This P3HT:PCBM active layer and HTL ink system was used to scale up to the larger area module (15.2 cm×15.2 cm module size, i.e. 233 cm² total area; 108 cm² active area), which was certified by NREL as having 1.1% total area efficiency (3.4% active area efficiency).     

Theory of confined states of positronium in spherical and circular quantum dots with Kane’s dispersion law

Confined states of a positronium (Ps) in the spherical and circular quantum dots (QDs) are theoretically investigated in two size quantization regimes: strong and weak. Two-band approximation of Kane’s dispersion law and parabolic dispersion law of charge carriers are considered. It is shown that electron-positron pair instability is a consequence of dimensionality reduction, not of the size quantization. The binding energies for the Ps in circular and spherical QDs are calculated. The Ps formation dependence on the QD radius is studied.     

Design and Collection Efficiency of a New Electrostatic Precipitator for Bioaerosol Collection

We have developed and tested a new bioaerosol sampler in which airborne microorganisms are collected by electrostatic means. In this sampler, 2 ionizers charge the incoming particles if they carry insufficient electric charge for efficient collection. The organisms are then subjected to a precipitating electric field and are collected onto 2 square agar plates positioned along the flow axis. Tests with nonbiological NaCl particles versus B. subtilis var. niger (BG) spores and vegetative cells have shown that airborne microorganisms are collected more efficiently than nonbiological particles, even when the microorganisms have first passed through an electric charge neutralizer with no additional charging applied. The difference was attributed to the natural charges contained in cell membranes or spore coats of the microorganisms. Charge-neutralized BG spores and vegetative cells were collected at 4 L/min with efficiencies close to 80%, depending on the precipitation voltage, versus 50-60% for NaCl test particles. When incoming BG spores were charged with positive ions and then collected by a precipitating voltage of + 1,300 V, about 80% of the incoming spores were collected and more than 70% of incoming spores formed colonies. These experiments with BG spores have also indicated that there were no significant particle losses inside the sampler. The collection efficiency of biological and nonbiological particles increased to 90-100% when the particles were externally charged and the precipitating voltage was increased to more than - 4,000 V. It has also been shown that the aerosolized BG spores (used as anthrax simulants for bioaerosol sensors) carry a net negative electric charge. Thus the collection efficiency depends on the polarity of the electric field applied across the agar plates. These findings indicate that the collection of airborne microorganisms is possible by electrostatic precipitation without prior electric charging if the microorganisms already carry electric charges. These are usually high immediately after their release into the air.