Diffusion and chemical reaction in the porous structures of solid oxide fuel cells

The Rolls-Royce Integrated-Planar Solid Oxide Fuel Cell (IP-SOFC) consists of ceramic modules which have electrochemical cells printed on the outer surfaces. The cathodes are the outermost layer of each cell and are supplied with oxygen from air flowing over the outside of the module. The anodes are in direct contact with the ceramic structure and are supplied with fuel from internal gas channels. Natural gas is reformed into hydrogen for use by the fuel cells in a separate reformer module of similar design except that the fuel cells are replaced by a reforming catalyst layer. The performance of the modules is intrinsically linked to the behaviour of the gas flows within their porous structures. Because the porous layers are very thin, a one-dimensional flow model provides a good representation of the flow property variations between fuel channel and fuel cell or reforming catalyst. The multi-component convective-diffusive flows are simulated using a new theory of flow in porous material, the Cylindrical Pore Interpolation Model. The effects of the catalysed methane reforming and water-gas shift chemical reactions are also considered using appropriate kinetic models. It is found that the shift reaction, which is catalysed by the anode material, has certain beneficial effects on the fuel cell module performance. In the reformer module it was found that the flow resistance of the porous support structure makes it difficult to sustain a high methane conversion rate. Although the analysis is based on IP-SOFC geometry, the modelling approach and general conclusions are applicable to other types of SOFC.

Scalar dissipation and mean reaction rates in premixed turbulent combustion

A general equation for a variance parameter, appearing as a crucial quantity in a simple algebraic expression for the mean chemical rate, is derived. This derivation is based on a flamelet approach to model a turbulent premixed flame, for high but finite values of the Damköhler number. Application of this equation to the case of a planar turbulent flame normal to the oncoming flow of reactants gives good agreement with DNS data corresponding to three different values of the Damköhler number and two values of the heat release parameter. © 2011.

Effects of turbulent reynolds number on the displacement speed statistics in the thin reaction zones regime of turbulent premixed combustion

The effects of turbulent Reynolds number on the statistical behaviour of the displacement speed have been studied using three-dimensional Direct Numerical Simulation of statistically planar turbulent premixed flames. The probability of finding negative values of the displacement speed is found to increase with increasing turbulent Reynolds number when the Damkhler number is held constant. It has been shown that the statistical behaviour of the Surface Density Function, and its strain rate and curvature dependence, plays a key role in determining the response of the different components of displacement speed. Increasing the turbulent Reynolds number is shown to reduce the strength of the correlations between tangential strain rate and dilatation rate with curvature, although the qualitative nature of the correlations remains unaffected. The dependence of displacement speed on strain rate and curvature is found to weaken with increasing turbulent Reynolds number when either Damkhler or Karlovitz number is held constant, but the qualitative nature of the correlation remains unaltered. The implications of turbulent Reynolds number effects in the context of Flame Surface Density (FSD) modelling have also been addressed, with emphasis on the influence of displacement speed on the curvature and propagation terms in the FSD balance equation. © 2011 Nilanjan Chakraborty et al.

Scalar dissipation rate transport in the corrugated flamelets and thin reaction zones regime for turbulent premixed flames

The characteristics of the scalar dissipation rate transport in the corrugated flamelets and the thin reaction zones regimes are studied based on two three-dimensional Direct Numerical Simulation (DNS) databases for freely propagating statistically planar turbulent premixed flames. The turbulent flame parameters are so chosen that the database which represents the corrugated flamelets regime has a global Damköhler number Da>1 whereas the database representing the thin reaction zones regime has Da <1. It is demonstrated that the terms originating from the correlation between fluctuating velocity and scalar gradient T1 shows strong Da dependence. The terms originating from dilatation T2, the scalar inner product of gradients of velocity and scalar fields T3 and the correlation between reaction rate and scalar gradients T4 and the dissipation term D2 remain important for both the flames. However, T3 dissipates scalar dissipation rate in the Da > 1 flame while it produces scalar dissipation rate in the Da < 1 flame. This difference is because of the change in the alignment between scalar and velocity gradients

The effect of clearance on shrouded and unshrouded turbines at two levels of reaction

In this paper, the effect of seal clearance on the efficiency of a turbine with a shrouded rotor is compared with the effect of the tip clearance when the same turbine has an unshrouded rotor. The shrouded versus unshrouded comparison was undertaken for two turbine stage designs one having 50% reaction the other having 24% reaction. Measurements for a range of clearances, including very small clearances, showed three important phenomena. Firstly, as the clearance is reduced, there is a "break-even clearance" at which both the shrouded turbine and the unshrouded turbine have the same efficiency. If the clearance is reduced further, the unshrouded turbine performs better than the shrouded turbine, with the difference at zero clearance termed the "offset loss". This is contrary to the traditional assumption that both shrouded and unshrouded turbines have the same efficiency at zero clearance. The physics of the break-even clearance and the offset loss are discussed. Secondly, the use of a lower reaction had the effect of reducing the tip leakage efficiency penalty for both the shrouded and the unshrouded turbines. In order to understand the effect of reaction on the tip leakage, an analytical model was used and it was found that the tip leakage efficiency penalty should be understood as the dissipated kinetic energy rather than either the tip leakage mass flow rate or the tip leakage loss coefficient. Thirdly, it was also observed that, at a fixed flow coefficient, the fractional change in the output power with clearance was approximately twice the fractional change in efficiency with clearance. This was explained by using an analytical model. © 2010 by ASME.

Multiple color reflection in a single unit cell using double-layer electrochromic reaction

Multiple color states have been realized in single unit cell using double electrochromic (EC) reaction. The precise control of bistability in EC compounds which can maintain several colors on the two separated electrodes allows this new type of pixel to be realized. The specific electrical driving gives a way to maintain both sides in the reduced EC states and this colors overlapping in the vertical view direction can achieve the black state. The four color states (G, B, W, BK) in one cell/pixel can make a valuable progress to achieve a high quality color devices such like electronic paper, outdoor billboard, smart window and flexible display using external light source. © 2012 Optical Society of America.

A priori assessment of algebraic flame surface density models in the context of large eddy simulation for nonunity lewis number flames in the thin reaction zones regime

The performance of algebraic flame surface density (FSD) models has been assessed for flames with nonunity Lewis number (Le) in the thin reaction zones regime, using a direct numerical simulation (DNS) database of freely propagating turbulent premixed flames with Le ranging from 0.34 to 1.2. The focus is on algebraic FSD models based on a power-law approach, and the effects of Lewis number on the fractal dimension D and inner cut-off scale η i have been studied in detail. It has been found that D is strongly affected by Lewis number and increases significantly with decreasing Le. By contrast, η i remains close to the laminar flame thermal thickness for all values of Le considered here. A parameterisation of D is proposed such that the effects of Lewis number are explicitly accounted for. The new parameterisation is used to propose a new algebraic model for FSD. The performance of the new model is assessed with respect to results for the generalised FSD obtained from explicitly LES-filtered DNS data. It has been found that the performance of the most existing models deteriorates with decreasing Lewis number, while the newly proposed model is found to perform as well or better than the most existing algebraic models for FSD. © 2012 Mohit Katragadda et al.

Topologically invariant reaction coordinates for simulating multistate chemical reactions.

Evaluating free energy profiles of chemical reactions in complex environments such as solvents and enzymes requires extensive sampling, which is usually performed by potential of mean force (PMF) techniques. The reliability of the sampling depends not only on the applied PMF method but also the reaction coordinate space within the dynamics is biased. In contrast to simple geometrical collective variables that depend only on the positions of the atomic coordinates of the reactants, the E(gap) reaction coordinate (the energy difference obtained by evaluating a suitable force field using reactant and product state topologies) has the unique property that it is able to take environmental effects into account leading to better convergence, a more faithful description of the transition state ensemble and therefore more accurate free energy profiles. However, E(gap) requires predefined topologies and is therefore inapplicable for multistate reactions, in which the barrier between the chemically equivalent topologies is comparable to the reaction activation barrier, because undesired "side reactions" occur. In this article, we introduce a new energy-based collective variable by generalizing the E(gap) reaction coordinate such that it becomes invariant to equivalent topologies and show that it yields more well behaved free energy profiles than simpler geometrical reaction coordinates.

Effects of turbulent reynolds number on the performance of algebraic flame surface density models for large eddy simulation in the thin reaction zones regime: A direct numerical simulation analysis

A direct numerical simulation (DNS) database of freely propagating statistically planar turbulent premixed flames with a range of different turbulent Reynolds numbers has been used to assess the performance of algebraic flame surface density (FSD) models based on a fractal representation of the flame wrinkling factor. The turbulent Reynolds number Ret has been varied by modifying the Karlovitz number Ka and the Damköhler number Da independently of each other in such a way that the flames remain within the thin reaction zones regime. It has been found that the turbulent Reynolds number and the Karlovitz number both have a significant influence on the fractal dimension, which is found to increase with increasing Ret and Ka before reaching an asymptotic value for large values of Ret and Ka. A parameterisation of the fractal dimension is presented in which the effects of the Reynolds and the Karlovitz numbers are explicitly taken into account. By contrast, the inner cut-off scale normalised by the Zel'dovich flame thickness ηi/δz does not exhibit any significant dependence on Ret for the cases considered here. The performance of several algebraic FSD models has been assessed based on various criteria. Most of the algebraic models show a deterioration in performance with increasing the LES filter width. © 2012 Mohit Katragadda et al.

Reconstruction of arbitrary biochemical reaction networks: A compressive sensing approach

Reconstruction of biochemical reaction networks (BRN) and genetic regulatory networks (GRN) in particular is a central topic in systems biology which raises crucial theoretical challenges in system identification. Nonlinear Ordinary Differential Equations (ODEs) that involve polynomial and rational functions are typically used to model biochemical reaction networks. Such nonlinear models make the problem of determining the connectivity of biochemical networks from time-series experimental data quite difficult. In this paper, we present a network reconstruction algorithm that can deal with ODE model descriptions containing polynomial and rational functions. Rather than identifying the parameters of linear or nonlinear ODEs characterised by pre-defined equation structures, our methodology allows us to determine the nonlinear ODEs structure together with their associated parameters. To solve the network reconstruction problem, we cast it as a compressive sensing (CS) problem and use sparse Bayesian learning (SBL) algorithms as a computationally efficient and robust way to obtain its solution. © 2012 IEEE.