Electrochemical characteristics of heme proteins in hydroxyethylcellulose film

A stable film made from hydroxyethylcellulose (HEC) on pyrolytic graphite (PG) electrode was employed for incorporating hemoglobin (Hb), myoglobin (Mb) and horseradish peroxidase (HRP), and the electrochemical characteristics of the proteins were studied correspondingly. Experimental results revealed that HEC film could greatly accelerate electron transfer between the proteins and electrode, and the proteins showed a thin layer electrochemical behavior in the film. Moreover, all the proteins in the film exhibited good catalytic activity towards the reduction of hydrogen peroxide (H₂O₂) in the low H₂O₂ concentration range. In the high concentration range, H₂O₂ would exhibit toxicity effect on the proteins. The electrochemical properties and electrocatalytic abilities of the three heme proteins in HEC film have been compared, and the optimal conditions for H₂O₂ biosensor fabrication have been obtained.     

A kinetic model for polystyrene (PS) pyrolysis reaction

A mathematical model for the pyrolysis reaction of polystyrene (PS) in a semi-batch reactor has been presented. The thermal degradation of PS was flexibly modeled by a combination of random and specific chain-end scissions. Numerical simulation was used to investigate the effect of operating conditions on the PS products spectrum, the results of which were validated by the experimental data. It was found that as the reaction temperature increased (decreased), the monomer fraction in the products became lower (higher) while the trimer higher (lower). No significant variation in the product composition was, however, observed while constant temperature was maintained. These results indicate the reaction temperature is an effective manipulated variable for the control of products composition of PS pyrolysis. The calculation of the optimum temperature trajectories through the optimization study can thus be of interest for achieving productivity enhancement in plastics pyrolysis processes. This paper is dedicated to Professor Dong Sup Doh on the occasion of his retirement from Korea University.     

Performance comparison of reduced models for leak detection in water distribution networks

This paper presents a methodology for comparing the performance of model-reduction strategies to be used with a diagnostic methodology for leak detection in water distribution networks. The goal is to find reduction strategies that are suitable for error-domain model falsification, a model based data interpretation methodology. Twelve reduction strategies are derived from five strategy categories. Categories differ according to the manner in which nodes are selected for deletion. A node is selected for deletion according to: (1) the diameter of the pipes; (2) the number of pipes linked to a node; (3) the angle of the pipes in the case of two-pipe nodes; (4) the distribution of the water demand; and, (5) a pair-wise combination of some categories.The methodology is illustrated using part of a real network. Performance is evaluated first by judging the equivalency of the reduced network with the initial network (before the application of any reduction procedure) and secondly, by assessing the compatibility with the diagnostic methodology. The results show that for each reduction strategy the equivalency of networks is verified. Computational time can be reduced to less than 20% of the non-reduced network in the best case. Results of diagnostic performance show that the performance decreases when using reduced networks. The reduction strategy with the best diagnostic performance is that based on the angle of two-pipe nodes, with an angle threshold of 165°. In addition, the sensitivity of the performance of the reduced networks to variation in leak intensity is evaluated. Results show that the reduction strategies where the number of nodes is significantly reduced are the most sensitive.Finally this paper describes a Pareto analysis that is used to select the reduction strategy that is a good compromise between reduction of computational time and performance of the diagnosis. In this context, the extension strategy is the most attractive.     

In silico identification of novel inhibitors against Plasmodium falciparum dihydroorate dehydrogenase

Plasmodium falciparum causes the most fatal form of malaria and accounts for over 1 million deaths annually, yet currently used drug therapies are compromised by resistance. The malaria parasite cannot salvage pyrimidines and relies on de novo biosynthesis for survival. The enzyme dihydrooratate dehydrogenase (DHODH), a mitochondrial flavoenzyme, catalyzes the rate-limiting step of this pathway and is therefore an attractive anti-malarial chemotherapeutic target. In an effort to design new and potential anti-malarials, structure-based pharmacophore mapping, molecular docking, binding energy calculations and binding affinity predictions were employed in a virtual screening strategy to design new and potent P. falciparum dihydrooratate dehydrogenase (PfDHODH) inhibitors. A structure-based pharmacophore model was generated which consist of important interactions as observed in co-crystal of PfDHODH enzyme. The developed model was used to retrieve molecules from ChemBridge database, a freely available commercial database. A total of 87 molecules mapped on the modeled pharmacophore from the database. The retrieved hits were further screened by docking simulation, binding energy calculations and biding affinity predictions using genetic optimization for ligand docking (GOLD) and MOE. Based on these results, finally 26 chemo-types molecules were predicted as new, potential and structurally diverse PfDHODH inhibitors.     

Coupling agent-based models of subsistence farming with individual-based forest models and dynamic models of water distribution

Subsistence farming communities are dependent on the landscape to provide the resource base upon which their societies can be built. A key component of this is the role of climate and the feedback between rainfall, crop growth, land clearance and their coupling to the hydrological cycle. Temporal fluctuations in rainfall alter the spatial distribution of water availability, which in turn is mediated by soil-type, slope and landcover. This pattern ultimately determines the locations within the landscape that can support agriculture and controls sustainability of farming practices. The representation of such a system requires us to couple together the dynamics of human and ecological systems and landscape change, each of which constitutes a significant modelling challenge on its own. Here we present a proto-type coupled modelling system to simulate land-use change by bringing together three simple process models: (a) an agent-based model of subsistence farming; (b) an individual-based model of forest dynamics; and (c) a spatially explicit hydrological model which predicts distributed soil moisture and basin scale water fluxes. Using this modelling system we investigate how demographic changes influence deforestation and assess its impact on forest ecology, stream hydrology and changes in water availability.     

On a generalised plane strain crack problem for inhomogeneous anisotropic elastic materials

A generalised plane strain crack problem is considered for a class of inhomogeneous anisotropic elastic materials. The problem is reduced to a boundary integral equation involving hypersingular integrals. The boundary integral equation may be solved numerically using standard procedures. Some crack problems for a particular inhomogeneous material are considered in detail and the stress intensity factors are obtained in order to assess the effect of the anisotropy and inhomogeneity on the stress field near the crack tips.     

Distribution of Metals in Different Size Fractions of Sediment from the Niagara River

This study was carried out to demonstrate that the concentration of major and trace elements, determined in sediment samples separated mechanically into different size fractions, gives better information for assessing a potential hazard of in situ, dredged, or resuspended sediments than the bulk total concentration. The concentrations of major elements (Si, Al, Ca, Mg, Na, K, Fe, Ti, Mn, and P), trace elements (Cr, Co, Cu, Zn, V, Ni, and Pb), and organic and carbonate C were determined in six size fractions (< 13 μm, 13–19 μm, 19–27 μm, 27–40 μm, 40–54 μm, and 54–150 μm) of bottom sediments collected at eight stations along the Niagara River. Fine particles (< 13 μm) separated from the river sediments exposed to pollution sources accumulated greater metal quantities than particles in the other size fractions. The contribution of trace elements from specific size fractions was calculated from the particle size distribution and trace elements concentration. With the exception of Ni, significant differences were found between trace elements concentration in specif ic particle size fractions of Niagara River sediments and that from the nearshore zone of Lake Erie.     

A model for non-spherical bubble growth at a single orifice

A model for predicting bubble growth and detachment at a single submerged orifice using an interfacial element approach is presented. The theoretical development of the model takes into account the gas kinetic energy and liquid circulation around the bubble as well as the effect of necking of the bubble surface. The calculated values of bubble volume and gas chamber pressure with time are compared with a wide range of experimental data in the literature. The results are in good agreement for single bubbling.     

Elutriation from fluidized beds—II. Disengagement of particles from gas in the freeboard

The freeboard above a fluidized bed is the dilute phase region in which the gas and particles disengage. The freeboard container is normally cylindrical and usually of the same diameter as the bed but sometimes larger.Theory is given to describe horizontal turbulent diffusion of fine particles towards the freeboard walls. On reaching the walls, the fine particles descend as a falling film which may drag down gas and thus generate a gas circulation current in the freeboard. This theory gives predictions of (1) upward flux of fine particles and (2) particle concentration, both as functions of distance above the bed surface. These predictions are in reasonable agreement with (1) measurements, using isokinetic sampling, of upward particle flux above an 0.6 m diameter bed of polymer particles of mean diameter 760 μm, and (2) measurements of particle concentration at five levels above a 0.3 m square bed containing a mixture of 73 and 370 μm particles, using entrapment of particles between horizontal shutters in the freeboard.The theory gives a working formula to predict the transport disengaging height (TDH) in reasonable agreement with published data. The theory predicts that the TDH increases with freeboard diameter. The theory predicts, and experiments confirm, that the TDH can be reduced by inserting vertical baffles into the freeboard.The circulation of freeboard gas, generated by the fine particle motion, may explain the published observations (Geldart, D., Cullinan, J., Georghiades, S., Gilvray, D. and Pope, D.J., 1979, Trans. Inst. Chem. Engrs57, 269) that adding fine particles increases the elutriation of coarse particles.