On upgrading the numerics in combustion chemistry codes

A method of updating and reusing legacy FORTRAN codes for combustion simulations is presented using the DAEPACK software package. The procedure is demonstrated on two codes that come with the CHEMKIN-II package, CONP and SENKIN, for the constant-pressure batch reactor simulation. Using DAEPACK generated code, analytical derivative calculations, sparsity pattern information, and hidden discontinuity information can be obtained for the models of interest. This information can be easily integrated with different solvers giving the modeler great flexibility in selecting the best solution procedure. Using the generated code, the CONP code was connected to three different solvers, and the SENKIN code was connected to two different solvers. The effect of model formulation, analytical derivatives, sparsity, and sensitivity equation solution method were analyzed for three large kinetic mechanisms for methane, acetylene, and n-heptane. For the n-heptane model, with 544 species and 2446 reactions, a factor of 10-speed improvement over the original solution procedure was found using analytical derivatives and sparse linear algebra. For sensitivity calculations, for a small number of parameters, a factor of 55 improvement over the original solution procedure was found for the n-heptane problem. Upon closer examination of results, no one method is found to always be superior to other methods, and selection of the appropriate solution procedure requires an examination of the specific kinetic mechanism, which is easily conducted using DAEPACK generated code.     

Dietary intakes of some essential and non-essential trace elements, nitrate, nitrite and N-nitrosamines, by Dutch adults: estimated via a 24-hour duplicate portion study

Duplicate portions of 24-hour diets of 110 adults have been analyzed for aluminium, cadmium, copper, lead, manganese, mercury, zinc, nitrate, nitrite and volatile N-nitrosamines. The mean daily intake of copper (1.2 mg) is only about 50% of recommended values; mean daily intakes for manganese (3.3 mg) and zinc (8.4 mg) are adequate and marginal respectively with respect to recommended amounts. For the non-essential elements Al, Cd, Hg and Pb, mean daily intakes of 3.1 mg, 0.01 mg, 0.002 mg and 0.034 mg were found, respectively. For Cd this amounts to 17% of the acceptable daily amount, for Al, Hg and Pb 5%, 5% and 8%, respectively. Since 1976-1978 the dietary intake of lead has been reduced by a factor three; for the other six elements daily dietary intakes are almost the same as in 1976-1978. Average nitrate intake was 52 mg NO3-/day, about 25% of the ADI. Only 16 diets contained a measurable amount of nitrite. The highest daily intake (0.7 mg NO2-) is less than 10% of the ADI. Volatile N-nitrosamines were detectable in two duplicate diets (NDMA and NPIP). It is estimated that the daily dietary intake of volatile N-nitrosamines is around 0.1 microgram or less.     

The elements of forming traditional Turkish cities: Examination of houses and streets in historical city of Erzurum

When the historical parts of cities—which are the cultural mosaics and which reflect the feelings, thoughts, tendencies, life experiences and the accumulations of the periods in which they were built—begin to disappear, it affects the historical identities of the cities negatively. Investigating, learning, documenting and transferring to the future the values of these spaces, which are bridges between past and future, are vitally important for the maintenance of the cities. This analytical study carried out in Üç Kümbetler and its vicinity in the historical city of Erzurum—where historical and traditional urban elements such as religious buildings, traditional houses, streets, and fountains are intense—aimed at fulfilling these ends.     

Effects of annealing and deposition temperature on the structural and optical properties of AZO thin films

Al-doped ZnO (AZO) thin films were deposited on p- type Si(100) substrate by r.f magnetron sputtering at 200, 300 and 400 °C substrate temperatures. The deposited films were annealed in air atmosphere for 1 h at temperatures of 700, 800 and 900 °C. The deposition temperature and post-deposition annealing effects on structural and optical properties of the AZO samples were analyzed using X-ray diffraction, atomic force microscope and photoluminescence (PL). After annealing, the value of full width half maximum of the diffraction peaks was decreased as well as, the intensity of visible and strong UV PL emission peaks were increased with temperature. However, the deep-level emission related with zinc point defects was removed by annealing of the samples. Results revealed that all of the as-deposited and annealed AZO films have hexagonal structure along (002) direction and their crystallinity were improved with the increased deposition and post-growth annealing temperatures. In addition, the surface roughness and the particle size of the films were increased with increased deposition and annealing temperatures.     

Biohydrogen and 5-aminolevulinic acid production from waste barley by Rhodobacter sphaeroides O.U.001 in a biorefinery concept

The production of biohydrogen and 5-aminolevulinic acid (5-ALA) by Rhodobacter sphaeroides O.U.001 was investigated in a biorefinery concept. Waste barley was used as a substrate after acid hydrolysis. The hydrolysate was analyzed in terms of its total simple sugar, organic acid, ammonium, element and total phenol contents. Four different growth media having 5 g/L, 7 g/L, 9 g/L and 11 g/L sugar content were prepared using the waste barley hydrolysate to produce biohydrogen and 5-ALA. The increased sugar concentrations resulted in higher cell density and hydrogen accumulation. Accordingly, the highest cell density (OD₆₆₀: 1.78) and hydrogen production (0.4 L H₂/L culture) were observed in the 11 g/L sugar-containing medium. A 67.4 μM 5-ALA was produced upon vitamin B₁₂ and levulinic acid additions. These results showed that waste barley can be used as a substrate for R. sphaeroides for biohydrogen and 5-ALA production within a biorefinery concept.     

Three-dimensional fuzzy influence analysis of fitting algorithms on integrated chip topographic modeling

In inspecting the detailed performance results of surface precision modeling in different external parameter conditions, the integrated chip surfaces should be evaluated and assessed during topographic spatial modeling processes. The application of surface-fitting algorithms exerts a considerable influence on topographic mathematical features. The influence mechanisms caused by different surface-fitting algorithms on the integrated chip surface facilitate the quantitative analysis of different external parameter conditions. By extracting the coordinate information from the selected physical control points and using a set of precise spatial coordinate measuring apparatus, several typical surface-fitting algorithms are used for constructing micro-topographic models with the obtained point cloud. In computing for the newly proposed mathematical features on surface models, we construct the fuzzy evaluating data sequence and present a new three-dimensional fuzzy quantitative evaluating method. Through this method, the value variation tendencies of topographic features can be clearly quantified. The fuzzy influence discipline among different surface-fitting algorithms, topography spatial features, and the external science parameter conditions can be analyzed quantitatively and in detail. In addition, quantitative analysis can provide final conclusions on the inherent influence mechanism and internal mathematical relation in the performance results of different surface-fitting algorithms, topographic spatial features, and their scientific parameter conditions in the case of surface micro modeling. The performance inspection of surface precision modeling will be facilitated and optimized as a new research idea for micro-surface reconstruction that will be monitored in a modeling process.     

Dead space and slope indices from the expiratory carbon dioxide tension-volume curve

The slope of phase 3 and three noninvasively determined dead space estimates derived from the expiratory carbon dioxide tension (PCO2) versus volume curve, including the Bohr dead space (VD,Bohr), the Fowler dead space (VD,Fowler) and pre-interface expirate (PIE), were investigated in 28 healthy control subjects, 12 asthma and 29 emphysema patients (20 severely obstructed and nine moderately obstructed) with the aim to establish diagnostic value. Because breath volume and frequency are closely related to CO2 elimination, the recording procedures included varying breath volumes in all subjects during self-chosen/natural breathing frequency, and fixed frequencies of 10, 15 and 20 breaths x min(-1) with varying breath volumes only in the healthy controls. From the relationships of the variables with tidal volume (VT), the values at 1 L were estimated to compare the groups. The slopes of phase 3 and VD,Bohr at 1 L VT showed the most significant difference between controls and patients with asthma or emphysema, compared to the other two dead space estimates, and were related to the degree of airways obstruction. Discrimination between no-emphysema (asthma and controls) and emphysema patients was possible on the basis of a plot of intercept and slope of the relationship between VD,Bohr and VT. A combination of both the slope of phase 3 and VD,Bohr of a breath of 1 L was equally discriminating. The influence of fixed frequencies in the controls did not change the results. The conclusion is that Bohr dead space in relation to tidal volume seems to have diagnostic properties separating patients with asthma from patients with emphysema with the same degree of airways obstruction. Equally discriminating was a combination of both phase 3 and Bohr dead space of a breath of 1 L. The different pathophysiological mechanisms in asthma and emphysema leading to airways obstruction are probably responsible for these results.