CFD modeling of single-phase flow in a packed bed with MRI validation

Computational fluid dynamics (CFD) simulations are becoming increasingly widespread with the advent of more powerful computers and more sophisticated software. The aim of these developments is to facilitate more accurate reactor design and optimization methods compared to traditional lumped-parameter models. However, in order for CFD to be a trusted method, it must be validated using experimental data acquired at sufficiently high spatial resolution. This article validates an in-house CFD code by comparison with flow-field data obtained using magnetic resonance imaging (MRI) for a packed bed with a particle-to-column diameter ratio of 2. Flows characterized by inlet Reynolds numbers, based on particle diameter, of 27, 55, 111, and 216 are considered. The code used employs preconditioning to directly solve for pressure in low-velocity flow regimes. Excellent agreement was found between the MRI and CFD data with relative error between the experimentally determined and numerically predicted flow-fields being in the range of 3-9%. © 2012 American Institute of Chemical Engineers (AIChE).

Development of realistic liquid equations of state for multi-phase CFD modelling

Several equations of state (EOS) have been incorporated into a novel algorithm to solve a system of multi-phase equations in which all phases are assumed to be compressible to varying degrees. The EOSs are used to both supply functional relationships to couple the conservative variables to the primitive variables and to calculate accurately thermodynamic quantities of interest, such as the speed of sound. Each EOS has a defined balance of accuracy, robustness and computational speed; selection of an appropriate EOS is generally problem-dependent. This work employs an AUSM+-up method for accurate discretisation of the convective flux terms with modified low-Mach number dissipation for added robustness of the solver. In this paper we show a newly-developed time-marching formulation for temporal discretisation of the governing equations with incorporated time-dependent source terms, as well as considering the system of eigenvalues that render the governing equations hyperbolic.

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.

DNS of EGR-type turbulent flame in MILD condition

Three-dimensional direct numerical simulation (DNS) of exhaust gas recirculation (EGR)-type turbulent combustion operated in moderate and intense low-oxygen dilution (MILD) condition has been carried out to study the flame structure and flame interaction. In order to achieve adequate EGR-type initial/inlet mixture fields, partially premixed mixture fields which are correlated with the turbulence are carefully preprocessed. The chemical kinetics is modelled using a skeletal mechanism for methane-air combustion. The results suggest that the flame fronts have thin flame structure and the direct link between the mean reaction rate and scalar dissipation rate remains valid in the EGR-type combustion with MILD condition. However, the commonly used canonical flamelet is not fully representative for MILD combustion. During the flame-flame interactions, the heat release rate increases higher than the maximum laminar flame value, while the gradient of progress variable becomes smaller than laminar value. It is also proposed that the reaction rate and the scalar gradient can be used as a marker for the flame interaction. © 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Development of accurate, robust liquid equations of state for multi-phase CFD simulations with a modified AUSM+-up scheme

Eight equations of state (EOS) have been evaluated for the simulation of compressible liquid water properties, based on empirical correlations, the principle of corresponding states and thermodynamic relations. The IAPWS-IF97 EOS for water was employed as the reference case. These EOSs were coupled to a modified AUSM+-up convective flux solver to determine flow profiles for three test cases of differing flow conditions. The impact of the non-viscous interaction term discretisation scheme, interfacial pressure method and selection of low-Mach number diffusion were also compared. It was shown that a consistent discretisation scheme using the AUSM+-up solver for both the convective flux and the non-viscous interfacial term demonstrated both robustness and accuracy whilst facilitating a computationally cheaper solution than discretisation of the interfacial term independently by a central scheme. The simple empirical correlations gave excellent results in comparison to the reference IAPWS-IF97 EOS and were recommended for developmental work involving water as a cheaper and more accurate EOS than the more commonly used stiffened-gas model. The correlations based on the principles of corresponding-states and the modified Peng-Robinson cubic EOS also demonstrated a high degree of accuracy, which is promising for future work with generic fluids. Further work will encompass extension of the solver to multiple dimensions and to account for other source terms such as surface tension, along with the incorporation of phase changes. © 2013.

Complex chemistry DNS of n-heptane spray autoignition at high pressure and intermediate temperature conditions

Direct Numerical Simulations (DNS) of turbulent n-heptane sprays autoigniting at high pressure (P=24bar) and intermediate air temperature (Tair=1000K) have been performed to investigate the physical mechanisms present under conditions where low-temperature chemistry is expected to be important. The initial turbulence in the carrier gas, the global equivalence ratio in the spray region, and the initial droplet size distribution of the spray were varied. Results show that spray ignition exhibits a spotty nature, with several kernels developing independently in those regions where the mixture fraction is close to its most reactive value ξMR (as determined from homogeneous reactor calculations) and the scalar dissipation rate is low. Turbulence reduces the ignition delay time as it promotes mixing between air and the fuel vapor, eventually resulting in lower values of scalar dissipation. High values of the global equivalence ratio are responsible for a larger number of ignition kernels, due to the higher probability of finding regions where ξ=ξMR. Spray polydispersity results in the occurrence of ignition over a wider range of mixture fraction values. This is a consequence of the inhomogeneities in the mixing field that characterize these sprays, where poorly mixed rich spots are seen to alternate with leaner ones which are well-mixed. The DNS simulations presented in this work have also been used to assess the applicability of the Conditional Moment Closure (CMC) method to the simulation of spray combustion. CMC is found to be a valid method for capturing spray autoignition, although care should be taken in the modelling of the unclosed terms appearing in the CMC equations. © 2013 The Combustion Institute.

Initial phase modelling in numerical explosion applied to process safety

The utilisation of computational fluid dynamics (CFD) in process safety has increased significantly in recent years. The modelling of accidental explosion via CFD has in many cases replaced the classical Multi Energy and Brake Strehlow methods. The benefits obtained with CFD modelling can be diminished if proper modelling of the initial phase of explosion is neglected. In the early stages of an explosion, the flame propagates in a quasi-laminar regime. Proper modelling of the initial laminar phase is a key aspect in order to predict the peak pressure and the time to peak pressure. The present work suggests a modelling approach for the initial laminar phase in explosion scenarios. Findings are compared with experimental data for two classical explosion test cases which resemble the common features in chemical process areas (confinement and congestion). A detailed analysis of the threshold for the transition from laminar to turbulent regime is also carried out. The modelling is implemented in a fully 3D Navier-Stokes compressible formulation. Combustion is treated using a laminar flamelet approach based on the Bray, Moss and Libby (BML) formulation. A novel modified porosity approach developed for the unstructured solver is also considered. Results agree satisfactorily with experiments and the modelling is found to be robust. © 2013 The Institution of Chemical Engineers.

Analysis of high pressure premixed flames using Equivalent Reactor Networks for predicting NOx emissions

This paper describes a computational study of lean premixed high pressure methane-air flames, using Computational Fluid Dynamics (CFD) together with a reactor network approach. A detailed chemical reaction mechanism is employed to predict pollutant concentrations, placing emphasis on nitrogen oxide emissions. The reacting flow field is divided into separate zones in which homogeneity of the physical and chemical conditions prevails. The defined zones are interconnected forming an Equivalent Reactor Network (ERN). Three flames are examined for which experimental data is available. Flame A is characterised by an equivalence ratio of 0.43 while Flames B and C are richer with equivalence ratios of 0.5 and 0.56 respectively. Computations are performed for a range of operating conditions, quantifying the effect in the emitted NOx levels. Model predictions are compared against the available experimental data. Sensitivity analysis is performed to investigate the effect of the network size, in order to define the optimum number of reactors for accurate predictions of the species mass fractions. © 2012 Elsevier Ltd. All rights reserved.

Simulations of thermal upgrading methods for oil shale reservoirs

This paper analyzes reaction and thermal front development in porous reservoirs with reacting flows, such as those encountered in shale oil extraction. A set of dimensionless parameters and a 3D code are developed in order to investigate the important physical and chemical variables of such reservoirs when heated by in situ methods. This contribution builds on a 1D model developed for the precursor study to this work. Theory necessary for this study is presented, namely shale decomposition chemical mechanisms, governing equations for multiphase flow in porous media and necessary closure models. Plotting the ratio of the thermal wave speed to the fluid speed allows one to infer that the reaction wave front ends where this ratio is at a minimum. The reaction front follows the thermal front closely, thus allowing assumptions to be made about the extent of decomposition solely by looking at thermal wave progression. Furthermore, this sensitivity analysis showed that a certain minimum permeability is required in order to ensure the formation of a traveling thermal wave. It was found that by studying the non-dimensional governing parameters of the system one can ascribe characteristic values for these parameters for given initial and boundary conditions. This allows one to roughly predict the performance of a particular method on a particular reservoir given approximate values for initial and boundary conditions. Channelling and flow blockage due to carbon residue buildup impeded each method's performance. Blockage was found to be a result of imbalanced heating. Copyright 2012, Society of Petroleum Engineers.