Effects of Lewis Number on Scalar Variance Transport in Premixed Flames

The influences of differential diffusion rates of heat and mass on the transport of the variances of Favre fluctuations of reaction progress variable and non-dimensional temperature have been studied using three-dimensional simplified chemistry based Direct Numerical Simulation (DNS) data of statistically planar turbulent premixed flames with global Lewis number ranging from Le?= 0.34 to 1.2. The Lewis number effects on the statistical behaviours of the various terms of the transport equations of variances of Favre fluctuations of reaction progress variable and non-dimensional temperature have been analysed in the context of Reynolds Averaged Navier Stokes (RANS) simulations. It has been found that the turbulent fluxes of the progress variable and temperature variances exhibit counter-gradient transport for the flames with Lewis number significantly smaller than unity whereas the extent of this counter-gradient transport is found to decrease with increasing Lewis number. The Lewis number is also shown to have significant influences on the magnitudes of the chemical reaction and scalar dissipation rate contributions to the scalar variance transport. The modelling of the unclosed terms in the scalar variance equations for the non-unity Lewis number flames have been discussed in detail. The performances of the existing models for the unclosed terms are assessed based on a-priori analysis of DNS data. Based on the present analysis, new models for the unclosed terms of the active scalar variance transport equations are proposed, whenever necessary, which are shown to satisfactorily capture the behaviours of unclosed terms for all the flames considered in this study.     

Generating hydrogen gas from methane with carbon captured as pure spheroidal nanomaterials

Energy production by using hydrogen gas as a feedstock is considered to be one of the keys to creating clean energy, with the proviso that the gas is generated in a sustainable way with no emissions. A simple, self-sustaining process generating hydrogen gas from methane using inexpensive stainless steel wire-mesh catalysts at elevated temperatures (800 °C) is reported. A theoretical analysis of the production of electricity by this process revealed peak chain energy efficiencies up to 21% (emission free) when using a percentage of the produced hydrogen (approximately 40% of purified yield) as the heat source. In addition, a practical method has been developed to purify the carbon byproduct, affording essentially pure highly graphitic spheroidal carbon for advanced materials applications.     

On structural decompositions of finite frames

A frame in an n-dimensional Hilbert space H _n is a possibly redundant collection of vectors {f _i } _i∈I that span the space. A tight frame is a generalization of an orthonormal basis. A frame {f _i } _i∈I is said to be scalable if there exist nonnegative scalars {c _i } _i∈I such that {c _i f _i } _i∈I is a tight frame. In this paper we study the combinatorial structure of frames and their decomposition into tight or scalable subsets by using partially-ordered sets (posets). We define the factor poset of a frame {f _i } _i∈I to be a collection of subsets of I ordered by inclusion so that nonempty J?I is in the factor poset iff {f _j } _j∈J is a tight frame for H _n . We study various properties of factor posets and address the inverse factor poset problem, which inquires when there exists a frame whose factor poset is some given poset P. We then turn our attention to scalable frames and present partial results regarding when a frame can be scaled to have a given factor poset; in doing so we present a bridge between erasure resilience (as studied via prime tight frames) and scalability.     

Inclusion complexation and photoprototropic behaviour of 3-amino-5-nitrobenzisothiazole with beta-cyclodextrin

The inclusion complexation and photoprototropic behaviour of 3-amino-5-nitrobenzisothiazole (ANBT) in aqueous beta-cyclodextrin (beta-CDx) solution have been investigated. Absorption and fluorescence intensities of the neutral form of ANBT are enhanced due to the formation of 1:1 complex with beta-CDx. The complex formation has been confirmed by IR spectral and SEM studies. In the presence of beta-CDx, no change was observed in the ground and excited state acidity constant values when compared with aqueous medium. Based on its inclusion complexation and photoprototropic characteristics of ANBT in beta-CDx, the structure of the 1:1 complex is proposed.     

Derivatives of a finite class of orthogonal polynomials related to inverse Gamma distribution

In this work, we consider derivatives of a finite class of orthogonal polynomials with respect to weight function which is related to the probability density function of the inverse gamma distribution over the positive real line. General properties for this derivative class such as orthogonality, Rodrigues’ formula, recurrence relation, generating function and various other related properties such as self-adjoint form and normal form are indicated. The corresponding Gaussian quadrature formulae are introduced with examples. These examples are provided to support the advantages of considering the derivatives class of the finite class of orthogonal polynomials related to inverse gamma distribution. The orthogonality property related to the Fourier transform of the derivative class under discussion is also given.     

Hybrid density functional theory with specific reaction parameter: hydrogen abstraction reaction of fluoromethane by the hydroxyl radical

Three potential energy surfaces with specific reaction parameters are developed and tested for the OH + CH(3)F --> H(2)O + CH(2)F reaction. The goal of this work is to determine surfaces that provide calculated reaction rate constants that are comparable to the experimental data. The potential energy surfaces are constructed using hybrid and hybrid meta density functional theory methods, and the levels of electronic structure theory used in this study are mPW1PW91, B1B95, and mPW1B95 in conjunction with the 6-31+G(d,p) basis set. The reaction rate constants are calculated over the range 200-1,500 K using variational transition state theory with multidimensional tunneling contributions. New specific-reaction-parameter Hartree-Fock contributions are determined, and the hybrid density functional theory methods with these new contributions (35.5 +/- 1.2% for mPW1PW91, 36.6 +/- 1.2% for B1B95, and 40.7 +/- 1.2% for mPW1B95, respectively) reproduce accurate rate constants over an extended temperature range. On these potential energy surfaces, the classical barrier height for the hydrogen abstraction reaction is determined to be 3.4-3.8 kcal/mol, with a best estimate value of 3.6 kcal/mol.     

Surveillance for human Salmonella infections in the United States

Surveillance for human Salmonella infections plays a critical role in understanding and controlling foodborne illness due to Salmonella. Along with its public health partners, the Centers for Disease Control and Prevention (CDC) has several surveillance systems that collect information on Salmonella infections in the United States. The National Salmonella Surveillance System, begun in 1962, receives reports of laboratory-confirmed Salmonella infections through state public health laboratories. Salmonella outbreaks are reported by state and local health departments through the Foodborne Disease Outbreak Reporting System, which became a Web-based, electronic system (eFORS) in 2001. PulseNet facilitates the detection of clusters of Salmonella infections through standardized molecular subtyping (DNA "fingerprinting") of isolates and maintenance of "fingerprint" databases. The National Antimicrobial Resistance Monitoring System for Enteric Bacteria (NARMS) monitors antimicrobial resistance in Salmonella by susceptibility testing of every 20th Salmonella isolate received by state and local public health laboratories. FootNet is an active surveillance system that monitors Salmonella infections in sentinel areas, providing population-based estimates of infection rates. Efforts are underway to electronically link all of the Salmonella surveillance systems at CDC to facilitate optimum use of available data and minimize duplication.     

Regioregularity and solar cell device performance of poly(3‐dodecylthienylenevinylene)

Influence of side chain regioregularity on photovoltaic performance has been investigated in bulk heterojunction solar cells based on a series of poly(3‐dodecylthienylenevinylene)s (C₁₂‐PTV) and 6,6‐phenyl‐C₆₁‐butyric acid methyl ester (PCBM). Performance of each C₁₂‐PTV is optimized for fair comparison. It is found that regiorandomness has no detrimental effect on device performance, in sharp contrast to poly(3‐hexylthiophene) (P3HT). Fully regioregular C₁₂‐PTV performs slightly poorer than less regioregular ones mainly due to its fast crystallization behavior. The results suggest that introduction of side chain regiorandomness is an effective strategy to enhance processability of certain types of polymers without a reduction in photovoltaic performance. The better polymer:PCBM weight ratio, found to be 3:7 for all C₁₂‐PTVs, and improved device performance, as compared with the literature work on the same polymer synthesized by a different method, demonstrate again the importance of the integrity of polymer main chain structure. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2012