Validation of a lattice Boltzmann model for gas-solid reactions with experiments

A lattice Boltzmann method is used to model gas-solid reactions where the composition of both the gas and solid phase changes with time, while the boundary between phases remains fixed. The flow of the bulk gas phase is treated using a multiple relaxation time MRT D3Q19 model; the dilute reactant is treated as a passive scalar using a single relaxation time BGK D3Q7 model with distinct inter- and intraparticle diffusivities. A first-order reaction is incorporated by modifying the method of Sullivan et al. [13] to include the conversion of a solid reactant. The detailed computational model is able to capture the multiscale physics encountered in reactor systems. Specifically, the model reproduced steady state analytical solutions for the reaction of a porous catalyst sphere (pore scale) and empirical solutions for mass transfer to the surface of a sphere at Re=10 (particle scale). Excellent quantitative agreement between the model and experiments for the transient reduction of a single, porous sphere of Fe 2O 3 to Fe 3O 4 in CO at 1023K and 10 5Pa is demonstrated. Model solutions for the reduction of a packed bed of Fe 2O 3 (reactor scale) at identical conditions approached those of experiments after 25 s, but required prohibitively long processor times. The presented lattice Boltzmann model resolved successfully mass transport at the pore, particle and reactor scales and highlights the relevance of LB methods for modelling convection, diffusion and reaction physics. © 2012 Elsevier Inc.

Conditional Moment Closure for Turbulent Premixed Flames

The conditional moment closure (CMC) method has been successfully applied to various non-premixed combustion systems in the past, but its application to premixed flames is not fully tested and validated. The main difficulty is associated with the modeling of conditional scalar dissipation rate of the conditioning scalar, the progress variable. A simple algebraic model for the conditional dissipation rate is validated using DNS results of a V-flame. This model along with the standard k- turbulence modeling is used in computations of stoichiometric pilot stabilized Bunsen flames using the RANS-CMC method. A first-order closure is used for the conditional mean reaction rate. The computed non reacting and reacting scalars are in reasonable agreement with the experimental measurements and are consistent with earlier computations using flamelets and transported PDF methods. Sensitivity to chemical kinetic mechanism is also assessed. The results suggest that the CMC may be applied across the regimes of premixed combustion.

A review on slip models for gas microflows

Accurate modeling of gas microflow is crucial for the microfluidic devices in MEMS. Gas microflows through these devices are often in the slip and transition flow regimes, characterized by the Knudsen number of the order of 10-2∼100. An increasing number of researchers now dedicate great attention to the developments in the modeling of non-equilibrium boundary conditions in the gas microflows, concentrating on the slip model. In this review, we present various slip models obtained from different theoretical, computational and experimental studies for gas microflows. Correct descriptions of the Knudsen layer effect are of critical importance in modeling and designing of gas microflow systems and in predicting their performances. Theoretical descriptions of the gas-surface interaction and gas-surface molecular interaction models are introduced to describe the boundary conditions. Various methods and techniques for determination of the slip coefficients are reviewed. The review presents the considerable success in the implementation of various slip boundary conditions to extend the Navier-Stokes (N-S) equations into the slip and transition flow regimes. Comparisons of different values and formulations of the first- and second-order slip coefficients and models reveal the discrepancies arising from different definitions in the first-order slip coefficient and various approaches to determine the second-order slip coefficient. In addition, no consensus has been reached on the correct and generalized form of higher-order slip expression. The influences of specific effects, such as effective mean free path of the gas molecules and viscosity, surface roughness, gas composition and tangential momentum accommodation coefficient, on the hybrid slip models for gas microflows are analyzed and discussed. It shows that although the various hybrid slip models are proposed from different viewpoints, they can contribute to N-S equations for capturing the high Knudsen number effects in the slip and transition flow regimes. Future studies are also discussed for improving the understanding of gas microflows and enabling us to exactly predict and actively control gas slip. © Springer-Verlag 2012.

Semi-implicit second order finite volume jet stream computations

Semi-implicit, second order temporal and spatial finite volume computations of the flow in a differentially heated rotating annulus are presented. For the regime considered, three cyclones and anticyclones separated by a relatively fast moving jet of fluid or "jet stream" are predicted. Two second order methods are compared with, first order spatial predictions, and experimental measurements. Velocity vector plots are used to illustrate the predicted flow structure. Computations made using second order central differences are shown to agree best with experimental measurements, and to be stable for integrations over long time periods (> 1000s). No periodic smoothing is required to prevent divergence.

Efficient parametric uncertainty analysis within the hybrid Finite Element/Statistical Energy Analysis method

This paper is concerned with the development of efficient algorithms for propagating parametric uncertainty within the context of the hybrid Finite Element/Statistical Energy Analysis (FE/SEA) approach to the analysis of complex vibro-acoustic systems. This approach models the system as a combination of SEA subsystems and FE components; it is assumed that the FE components have fully deterministic properties, while the SEA subsystems have a high degree of randomness. The method has been recently generalised by allowing the FE components to possess parametric uncertainty, leading to two ensembles of uncertainty: a non-parametric one (SEA subsystems) and a parametric one (FE components). The SEA subsystems ensemble is dealt with analytically, while the effect of the additional FE components ensemble can be dealt with by Monte Carlo Simulations. However, this approach can be computationally intensive when applied to complex engineering systems having many uncertain parameters. Two different strategies are proposed: (i) the combination of the hybrid FE/SEA method with the First Order Reliability Method which allows the probability of the non-parametric ensemble average of a response variable exceeding a barrier to be calculated and (ii) the combination of the hybrid FE/SEA method with Laplace's method which allows the evaluation of the probability of a response variable exceeding a limit value. The proposed approaches are illustrated using two built-up plate systems with uncertain properties and the results are validated against direct integration, Monte Carlo simulations of the FE and of the hybrid FE/SEA models. © 2013 Elsevier Ltd.

Kinetics of the chemical looping oxidation of H2 by a co-precipitated mixture of CuO and Al2O3

Chemical-looping combustion (CLC) has the inherent property of separating CO2 from flue gases. Instead of air, it uses an oxygen-carrier, usually in the form of a metal oxide, to provide oxygen for combustion. When used for the combustion of gaseous fuels, such as natural gas, or synthesis gas from the gasification of coal, the technique gives a stream of CO2 which, on an industrial scale, would be sufficiently pure for geological sequestration. An important issue is the form of the metal oxide, since it must retain its reactivity through many cycles of complete reduction and oxidation. Here, we report on the rates of oxidation of one constituent of synthesis gas, H2, by co-precipitated mixtures of CuO+Al2O3 using a laboratory-scale fluidised bed. To minimise the influence of external mass transfer, and also of errors in the measurement of [H2], particles sized to 355-500μm were used at low [H2], with the temperature ranging from 450 to 900°C. Under such conditions, the reaction was slow enough for meaningful measurements of the intrinsic kinetics to be made. The reaction was found to be first order with respect to H2. Above ∼800°C, the reaction of CuO was fast and conformed to the shrinking core mechanism, proceeding via the intermediate, Cu2O, in: 2CuO+H2→Cu2O+H2O, ΔH1073 K0=- 116.8 kJ/mol; Cu2O+H2→2Cu+H2O, ΔH1073 K0-80.9 kJ/mol. After oxidation of the products Cu and Cu2O back to CuO, the kinetics in subsequent cycles of chemical looping oxidation of H2 could be approximated by those in the first. Interestingly, the carrier was found to react at temperatures as low as 300°C. The influence of the number of cycles of reduction and oxidation is explored. Comparisons are drawn with previous work using reduction by CO. Finally, these results indicate that the kinetics of reaction of the oxygen carrier with gasifier synthesis gases is very much faster than rates of gasification of the original fuel. © 2010 The Institution of Chemical Engineers.

Modeling evaporation effects in conditional moment closure for spray autoignition

Simulations of an n-heptane spray autoigniting under conditions relevant to a diesel engine are performed using two-dimensional, first-order conditional moment closure (CMC) with full treatment of spray terms in the mixture fraction variance and CMC equations. The conditional evaporation term in the CMC equations is closed assuming interphase exchange to occur at the droplet saturation mixture fraction values only. Modeling of the unclosed terms in themixture fraction variance equation is done accordingly. Comparison with experimental data for a range of ambient oxygen concentrations shows that the ignition delay is overpredicted. The trend of increasing ignition delay with decreasing oxygen concentration, however, is correctly captured. Good agreement is found between the computed and measured flame lift-off height for all conditions investigated. Analysis of source terms in the CMC temperature equation reveals that a convective-reactive balance sets in at the flame base, with spatial diffusion terms being important, but not as important as in lifted jet flames in cold air. Inclusion of droplet terms in the governing equations is found to affect the mixture fraction variance field in the region where evaporation is the strongest, and to slightly increase the ignition delay time due to the cooling associated with the evaporation. Both flame propagation and stabilization mechanisms, however, remain unaffected. © 2011 Taylor & Francis.

Explosion pressure prediction via polynomial mathematical correlation based on advanced CFD Modelling

Computational Fluid Dynamics CFD can be used as a powerful tool supporting engineers throughout the steps of the design. The combination of CFD with response surface methodology can play an important role in such cases. During the conceptual engineering design phase, a quick response is always a matter of urgency. During this phase even a sketch of the geometrical model is rare. Therefore, the utilisation of typical response surface developed for congested and confined environment rather than CFD can be an important tool to help the decision making process, when the geometrical model is not available, provided that similarities can be considered when taking into account the characteristic of the geometry in which the response surface was developed. The present work investigates how three different types of response surfaces behave when predicting overpressure in accidental scenarios based on CFD input. First order, partial second order and complete second order polynomial expressions are investigated. The predicted results are compared with CFD findings for a classical offshore experiment conducted by British Gas on behalf of Mobil and good agreement is observed for higher order response surfaces. The higher order response surface calculations are also compared with CFD calculations for a typical offshore module and good agreement is also observed. © 2011 Elsevier Ltd.

Frictional flow of damp granular material in a conical centrifuge

An analysis is given of velocity and pressure-dependent sliding flow of a thin layer of damp granular material in a spinning cone. Integral momentum equations for steady state, axisymmetric flow are derived using a boundary layer approximation. These reduce to two coupled first-order differential equations for the radial and circumferential sliding velocities. The influence of viscosity and friction coefficients and inlet boundary conditions is explored by presentation of a range of numerical results. In the absence of any interfacial shear traction the flow would, with increasing radial and circumferential slip, follow a trajectory from inlet according to conservation of angular momentum and kinetic energy. Increasing viscosity or friction reduces circumferential slip and, in general, increases the residence time of a particle in the cone. The residence time is practically insensitive to the inlet velocity. However, if the cone angle is very close to the friction angle then the residence time is extremely sensitive to the relative magnitude of these angles. © 2011 Authors.

Air quality and public health impacts of UK airports. Part I: Emissions

The potential adverse human health and climate impacts of emissions from UK airports have become a significant political issue, yet the emissions, air quality impacts and health impacts attributable to UK airports remain largely unstudied. We produce an inventory of UK airport emissions - including aircraft landing and takeoff (LTO) operations and airside support equipment - with uncertainties quantified. The airports studied account for more than 95% of UK air passengers in 2005. We estimate that in 2005, UK airports emitted 10.2 Gg [-23 to +29%] of NOx, 0.73 Gg [-29 to +32%] of SO2, 11.7 Gg [-42 to +77%] of CO, 1.8 Gg [-59 to +155%] of HC, 2.4 Tg [-13 to +12%] of CO2, and 0.31 Gg [-36 to +45%] of PM2.5. This translates to 2.5 Tg [-12 to +12%] CO2-eq using Global Warming Potentials for a 100-year time horizon. Uncertainty estimates were based on analysis of data from aircraft emissions measurement campaigns and analyses of aircraft operations.The First-Order Approximation (FOA3) - currently the standard approach used to estimate particulate matter emissions from aircraft - is compared to measurements and it is shown that there are discrepancies greater than an order of magnitude for 40% of cases for both organic carbon and black carbon emissions indices. Modified methods to approximate organic carbon emissions, arising from incomplete combustion and lubrication oil, and black carbon are proposed. These alterations lead to factor 8 and a 44% increase in the annual emissions estimates of black and organic carbon particulate matter, respectively, leading to a factor 3.4 increase in total PM2.5 emissions compared to the current FOA3 methodology. Our estimates of emissions are used in Part II to quantify the air quality and health impacts of UK airports, to assess mitigation options, and to estimate the impacts of a potential London airport expansion. © 2011 Elsevier Ltd.

A novel method for rapid comparative quantitative analysis of nuclear fuel cycles

One of the greatest obstacles facing the nuclear industry is that of sustainability, both in terms of the finite reserves of uranium ore and the production of highly radiotoxic spent fuel which presents proliferation and environmental hazards. Alternative nuclear technologies have been suggested as a means of delivering enhanced sustainability with proposals including fast reactors, the use of thorium fuel and tiered fuel cycles. The debate as to which is the most appropriate technology continues, with each fuel system and reactor type delivering specific advantages and disadvantages which can be difficult to compare fairly. This paper demonstrates a framework of performance metrics which, coupled with a first-order lumped reactor model to determine nuclide population balances, can be used to quantify the aforementioned pros and cons for a range of different fuel and reactor combinations. The framework includes metrics such as fuel efficiency, spent fuel toxicity and proliferation resistance, and relative cycle performance is analysed through parallel coordinate plots, yielding a quantitative comparison of disparate cycles. © 2011 Elsevier Ltd. All rights reserved.

Ferroelectric-carbon nanotube memory devices

One-dimensional ferroelectric nanostructures, carbon nanotubes (CNT) and CNTinorganic oxides have recently been studied due to their potential applications for microelectronics. Here, we report coating of a registered array of aligned multi-wall carbon nanotubes (MWCNT) grown on silicon substrates by functional ferroelectric Pb(Zr,Ti)O 3 (PZT) which produces structures suitable for commercial prototype memories. Microstructural analysis reveals the crystalline nature of PZT with small nanocrystals aligned in different directions. First-order Raman modes of MWCNT and PZT/MWCNT/n-Si show the high structural quality of CNT before and after PZT deposition at elevated temperature. PZT exists mostly in the monoclinic Cc/Cm phase, which is the origin of the high piezoelectric response in the system. Lowloss square piezoelectric hysteresis obtained for the 3D bottom-up structure confirms the switchability of the device. Currentvoltage mapping of the device by conducting atomic force microscopy (c-AFM) indicates very low transient current. Fabrication and functional properties of these hybrid ferroelectriccarbon nanotubes is the first step towards miniaturization for future nanotechnology sensors, actuators, transducers and memory devices. © 2012 IOP Publishing Ltd.

Safety implications of reactivity variations in fast thorium ADSRs

Nuclear power generation offers a reliable, low-impact and large-scale alternative to fossil fuels. However, concerns exist over the safety and sustainability of this method of power production, and it remains unpopular with some governments and pressure groups throughout the world. Fast thorium fuelled accelerator-driven sub-critical reactors (ADSRs) offer a possible route to providing further re-assurance regarding these concerns on account of their properties of enhanced safety through sub-critical operation combined with reduced actinide waste production from the thorium fuel source. The appropriate sub-critical margin at which these reactors should operate is the subject of continued debate. Commercial interests favour a small sub-critical margin in order to minimise the size of the accelerator needed for a given power output, whilst enhanced safety would be better satisfied through larger sub-critical margins to further minimise the possibility of a criticality excursion. Against this background, this paper examines some of the issues affecting reactor safety inherent within thorium fuel sources resulting from the essential Th90232→Th90233→Pa91233→U92233 breeding chain. Differences in the decay half-lives and fission and capture cross-sections of 233Pa and 233U can result in significant changes in the reactivity of the fuel following changes in the reactor power. Reactor operation is represented using a homogeneous lumped fast reactor model that can simulate the evolution of actinides and reactivity variations to first-order accuracy. The reactivity of the fuel is shown to increase significantly following a loss of power to the accelerator. Where the sub-critical operating margins are small this can result in a criticality excursion unless some form of additional intervention is made, for example through the insertion of control rods. © 2012 Elsevier Ltd. All rights reserved.

Twisting transition between crystalline and fibrillar phases of aggregated peptides

We study two distinctly ordered condensed phases of polypeptide molecules, amyloid fibrils and amyloidlike microcrystals, and the first-order twisting phase transition between these two states. We derive a single free-energy form which connects both phases. Our model identifies relevant degrees of freedom for describing the collective behavior of supramolecular polypeptide structures, reproduces accurately the results from molecular dynamics simulations as well as from experiments, and sheds light on the uniform nature of the dimensions of different peptide fibrils. © 2012 American Physical Society.

Closing the Energy Efficiency Gap: A study linking demographics with barriers to adopting energy efficiency measures in the home

This paper presents a study which linked demographic variables with barriers affecting the adoption of domestic energy efficiency measures in large UK cities. The aim was to better understand the 'Energy Efficiency Gap' and improve the effectiveness of future energy efficiency initiatives. The data for this study was collected from 198 general population interviews (1.5-10 min) carried out across multiple locations in Manchester and Cardiff. The demographic variables were statistically linked to the identified barriers using a modified chi-square test of association (first order Rao-Scott corrected to compensate for multiple response data), and the effect size was estimated with an odds-ratio test. The results revealed that strong associations exist between demographics and barriers, specifically for the following variables: sex; marital status; education level; type of dwelling; number of occupants in household; residence (rent/own); and location (Manchester/Cardiff). The results and recommendations were aimed at city policy makers, local councils, and members of the construction/retrofit industry who are all working to improve the energy efficiency of the domestic built environment. © 2012 Elsevier Ltd.