Chemical Engineering Science 66 (2011) 207219

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Chemical Engineering Science

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An extended DEMCFD model for char combustion in a bubbling uidized bed combustor of inert sand
Yongming Geng, Defu Che n
State Key Laboratory of Multiphase Flow in Power Engineering, Xian Jiaotong University, Xian 710049, China

a r t i c l e in f o
Article history: Received 8 June 2010 Received in revised form 30 August 2010 Accepted 6 October 2010 Available online 15 October 2010 Keywords: Multiphase ow Combustion Fluidization Inhibitory effect Mathematical modeling DEMCFD

abstract
This paper proposes a transient three-phase numerical model for the simulation of multiphase ow, heat and mass transfer and combustion in a bubbling uidized bed of inert sand. The gas phase is treated as a continuum and solved using the computational uid dynamics (CFD) approach; the solid particles are treated as two discrete phases with different reactivity characteristics and solved on the individual particle scale using an extended discrete element model (DEM). A new char combustion submodel considering sand inhibitory effects is also developed to describe char particle combustion behavior in the uidized bed. Two conditions, i.e. a single larger graphite particle and a batch of smaller graphite particles, are used to test the prediction capability of the model. The model is validated by comparing the predicted results with the previous measured results and conclusions in the literature in terms of bed hydrodynamics, individual particle temperature, char residence time and concentrations of the products. The effects of bed temperature, oxygen concentration and supercial velocity on char combustion behavior are also examined through model simulation. The results indicate that the proposed model provides a proximal approach to elucidate multiphase ow and combustion mechanisms in uidized bed combustors. Crown Copyright & 2010 Published by Elsevier Ltd. All rights reserved.

1. Introduction Fluidized bed combustors which involve multiphase ow and combustion are particularly attractive and widely used in many chemical processes due to their proper mixing, high combustion efciency, low combustion temperature and low pollutants emission. However, the mechanism of multiphase ow and combustion in uidized beds is extremely complex and has been, and continues to be, a challenge to the scientist and practicing engineer (Crowe et al., 1998). Numerical simulation which can get more information than experimental research has become a popular method in the eld of gassolid two-phase ow in recent years. As well known to all, there are two kinds of mathematical models for studying the hydrodynamics in gassolid uidized beds. One is the two uid model (TFM) in which the solid phase is treated as a continuous uid like the gas phase based on the Eulerian method (Anderson and Jackson, 1967; Gidaspow, 1994); the other is EulerianLagrangian model in which the motion of the particle is calculated at the particle level by using a trajectory model. Discrete element model originating from molecular dynamics is one of the trajectory models (Cundall and Strack, 1979; Tsuji et al., 1992). With the

Corresponding author: Tel.: + 86 029 82665185; fax: + 86 029 82668703. E-mail address: dfche@mail.xjtu.edu.cn (D. Che).

advances in computing power and numerical algorithms for nearest neighbor sorting, DEM has become an attractive method for studying the hydrodynamics of particulate ows and heat and mass transfer on the particle scale (Tsuji et al., 1993; Xu and Yu, 1997; Zhu et al., 2007, 2008; Zhou et al., 2009). Although an impressive amount of papers employing the DEMCFD model (i.e. a DEM for particle motion combined with a CFD model for gas-phase ow) to simulate gassolid systems have been presented over the past two decades, the DEM simulation of char combustion in uidized beds has signicantly lagged behind owing to the complex mathematical model and the lack of a comprehensive understanding of the char combustion mechanism. There are only very few papers using this method to study char combustion behavior in uidized beds so far (Rong and Horio, 1999; Zhou et al., 2004). In these limited studies, the char combustion model is described by using the conventional pulverized coal combustion models (Field et al., 1967; Smoot, 1993). However, the uidized bed combustor is a binary particle system which only contains a small amount of reactive particles. The char particle combustion behavior in this system is essentially different from the all-particles-active system due to the presence of inert particles. The char particle temperature tends to be over predicted and is close to the temperature in pulverized coal-red furnace by using these conventional models (Zhou et al., 2004; Ravelli et al., 2008). Therefore, these models cannot be directly employed to deal with the combustion process of char in uidized

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bed combustors with inert particles. In addition, they also cannot be employed to accurately predict the information of char burnout time or particle size, which are very important since they determine the residence time of the char particle in uidized beds. In this paper, a transient three-phase model is developed to study the complete combustion process of char in a bubbling uidized bed with inert sand by means of an extended DEMCFD model. In order to obviate those complex effects (e.g. gas turbulence combustion, gas radiation, particleparticle radiation, ash content, char fragmentation and attrition), a special uidized bed with standard conditions is chosen for investigation, which is available in Hayhurst and Parmar (1998, 2002). As the combustion proceeds, the char particle diameter will shrink and this shrinking effect on the whole combustion process is taken into account through a kinetic/diffusion-limited rate model. A new char combustion submodel considering sand inhibitory effects (Hayhurst, 1991; Hayhurst and Parmar, 1998; Loefer and Hofbauer, 2002) is also developed and incorporated into the model to describe char combustion behavior in the uidized bed. By comparing the predicted results with the previous experimental results and conclusions in the literature, the model is validated.

coefcient and particle velocity, respectively. The last term on the right-hand side represents the volumetric momentum transfer from char particles to gas due to char combustion. The gas phase is modeled as a Newtonian uid with a linear stressstrain law: h i 2 4 sg mg rUug dk mg rug rug T 3 where mg and dk are the shear viscosity of the gas phase and Kronecker delta, respectively. The internal energy balance for the gas phase is written in terms of the gas temperature: @ eg rg Cp,g Tg rUeg rg Cp,g ug Tg rUCp,g Gg rTg @t np X Q ugi Q ugw Q ug,reac
i1

2. Mathematical model For the purpose of modeling the transient nature of multiphase ow and combustion in uidized beds with inert sand, an extended DEMCFD model is developed in this section. In the model, the gas phase is treated as a continuum, while the solid particles are modeled as two discrete phases, i.e., one represents inert sand phase and the other char phase. The sand phase is treated as an unreactive phase whose mass and size is kept constant all the time. Oppositely, the char phase is treated as a reactive phase whose mass and size will vary with time due to its combustion. 2.1. Gas phase model The gas phase in uidized bed combustors is compressible and obeys the laws of conservation of mass, momentum and energy. Thus, the governing equations for the gas phase are the NavierStokes equations in terms of the local average variables over a computational cell with the interphase exchange terms. The continuity equation for the gas phase is expressed as @ eg rg rUeg rg ug @t
nup X i1

where Cp,g, Tg and Gg are the gas phase specic heat, temperature and thermal diffusivity, respectively; Q0 g i and Q0 g w are the volumetric heat transfer rate due to convection from gas to particle and convection from gas to wall, respectively; Q0 g,reac is the volumetric heat release rate of gas combustion. The species conservation equation for the gas phase can be written as @ eg rg Xgn rUeg rg ug Xgn rUDgn rXgn Rgn @t 6

where Xgn, Dgn and Rgn are the mass fraction, diffusivity and the volumetric formation rate of gas species n, respectively. 2.2. Discrete element model DEM simulation used in this work is based on the soft sphere model originally proposed by Cundall and Strack (1979) and then gradually modied by Tsuji et al. (1993) and Xu and Yu (1997), etc. The governing equations for the translational and rotational motions of particle i can be written as mi
nc X dui F c,ij F d,ij F d,gi F p,gi mi g dt j1

Rig

where mi, nc, Fc,ij, Fd,ij, Fd,g i and Fp,g i represent particle mass, the number of the particles in contact with particle i, inter-particle elastic contact force and viscous damping force, gasparticle drag force and pressure force, respectively Ii
nc X dxi T t,ij T r,ij dt j1

where eg, rg, ug and n0p are the gas phase local porosity, density, velocity and the number of char particles in the cell, respectively; Ri g is the volumetric interphase mass transfer from char particle i to gas due to char combustion. The gas porosity is given by

eg 1

np X i1

aVi
Vc

where np, a, Vi and Vc are the number of particles in the cell, the volume fraction of particle i in the cell, the volume of particle i and the cell, respectively. The momentum equation for the gas phase is described by the following formulation: @ eg rg ug rUeg rg ug ug eg rPg rUeg sg @t np nup X bgi X ui ug Rig ui eg rg g V i1 c i1

where Ii and xi represent moment of inertia and rotational velocity, respectively; Tt,ij and Tr,ij represent the torque generated by tangential forces and the rolling friction torque, respectively. Details of calculation methods can be found in Zhu et al. (2007). The energy equation for char particle is based on the heat balance on the particle scale and can be written as mi Cp,i
nc X dTp,i Qij Qiw Qig Qi,radi Qi,reac dt j1

where Pg, sg, g, bgi and ui are the gas phase pressure, viscous stress tensor, gravity acceleration, gasparticle interphase drag

where Cp,i and Tp,i are the specic heat and temperature of particle i, respectively; Qij, Qiw, Qig and Qi,radi represent the rate of heat transfer due to conduction between particle i and particle j, conduction between particle i and wall, convection between particle i and gas and radiation between particle i and its surrounding environment, respectively; Qi,reac is the heat release rate of char combustion. The energy equation for inert particle is similar to Eq. (9) but without considering the particle combustion.

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2.3. Force models 2.3.1. Inter-particle forces The inter-particle forces including the forces due to direct and non-direct contacts between particles result from particleparticle interactions. In this study, the direct contact forces which include the elastic contact force and viscous damping force are calculated based on the spring-dashpot model proposed by Cundall and Strack (1979). As the particles are relatively larger, the non-direct contact forces, such as the Van der Waals force, electrostatic force and capillary force, are not considered. The inter-particle normal and tangential elastic contact forces implicated in Eqs. (7) and (8) are, respectively, calculated by F cn,ij kn,ij dn,ij ni and F ct,ij kt,ij dt,ij t i 10

where Cdo and Rep are the gas drag coefcient for a single unhindered particle and particle Reynolds number, respectively. The gas drag coefcient is expressed as !2 4:8 Cdo 0:63 0:5 17 Rep and the particle Reynolds number is dened as Rep

eg rg dp 9ug up 9 mg

18

where dp is the particle diameter. The pressure force acting on the particle is dened as 1 F p pd3 rPg 6 p 2.4. Heat transfer models In the uidized bed combustor, heat transfer can occur by three modes: conduction, convection and radiation as described in the following sections. 2.4.1. Conductive heat transfer Only the thermal conduction through the area in contact between two particles is considered in the present study. Such conductive heat transfer involves two mechanisms: one is the conduction due to particleparticle static contact with a zero relative velocity, which is rst proposed by Batchelor and OBrien (1977) and then modied by Cheng et al. (1999); the other is the conduction due to particleparticle collision with a nonzero relative velocity, which is rst proposed by Sun and Chen (1988) and then modied by Zhou et al. (2008). For the rst one, the rate of heat transfer through the contact area between particles i and j can be written as Qij 4rc Tj Ti 1=lpi 1=lpj 20 19

where subscripts, n and t, represent normal and tangential directions, respectively; kij and dij are the spring constant and displacement between particles i and j, respectively; ni and ti are the unit vectors along the normal and tangential directions for particle i, respectively. If the tangential contact force exceeds a critical value, i.e. 9F ct,ij 9 4 gij 9F cn,ij 9 11

then sliding occurs between particle i and particle j and the Coulomb friction law is used to calculate the magnitude of the tangential force with the sign inherited from Eq. (10) 9F ct,ij 9 gij 9F cn,ij 9 12

where gij represents the coefcient of friction between particles i and j. The normal and tangential displacements involved in Eq. (10) are determined from the motion history of particles. The detailed solving methods can be found elsewhere (Tsuji et al., 1993; Xu and Yu, 1997). The inter-particle normal and tangential viscous damping forces implicated in Eqs. (7) and (8) are, respectively, calculated by
F dn,ij Zn,i vr Uni ni and F dt,ij Zt,i vr Ut i t i xi r i xj r j

13 where Z and vr are the viscous damping coefcient and velocity vector of particle i relative to particle j, respectively; r is a vector which runs from the mass center of the particle to the contact point with a magnitude equal to the particle radius. If sliding occurs, then only friction damping is considered and viscous damping is vanished (Xu and Yu, 1997).

and for the second one, the rate of conductive heat transfer is determined as Qij
2 cTj Ti prc tc 1=2

rpi cp,i lpi 1=2 rpj cp,j lpj 1=2

21

2.3.2. Gasparticle forces The gasparticle drag force Fd is determined on the individual particle basics depending on the gas voidage and on the relative velocity between gas and particle. Many correlations have been well established (Ergun, 1952; Wen and Yu, 1966; Di Felice, 1994; Du et al., 2006). In the present study, Di Felices correction equation is adopted to calculate the gas drag force acting on a single particle: F d F do eg
j

where lp, rc and tc are the particle thermal conductivity, particle particle real contact radius and collision duration, respectively; c is a correction coefcient and can be found in Zhou et al. (2008); rc is obtained from the Hertz elastic contact theory. In order to accurately calculate the conduction heat transfer, the real Youngs modulus instead of the articial modication of Youngs modulus is used to restore the real deformation of the particle. Details of calculation methods have been reported by Zhou et al. (2010). 2.4.2. Convective heat transfer The rate of convective heat transfer between gas and particle i is calculated by Qgi hi,conv Ai Tg,i Ti 22

14

where Fdo and j are the gas drag force on the particle in the absence of other particles and empirical coefcient, respectively F do 0:5Cdo eg rg pr 2 9ug up 9ug up and " # 16 15

j 3:70:65 exp

1:5log10 Rep 2 2

where hi,conv, Ai and Tg,i are the convective heat transfer coefcient between gas and particle, particle surface area and gas temperature in the computational cell where particle i is located, respectively. The convective heat transfer coefcient between gas and particle in uidized beds is based on the following equations proposed by Gunn (1978): hi,conv Nulg =di 23

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Nu 7:010eg 5e2 1 0:7Re0:2 Pr 1=3 1:332:4eg 1:2e2 Re0:7 Pr 1=3 g g i i

24

sand sand sand sand

where Nu, lg and Pr are the Nusselt number, gas thermal conductivity and Prandtl number, respectively. The rate of convective heat transfer between gas and wall is given by Qgw hg,w Ag,w Tg Tw 25

sand sand sand CO sand

CO combustion close to the char sand sand sand Char

sand

where hg,w and Ag,w are the convective heat transfer coefcient and the contact area between gas and wall, respectively. The convective heat transfer coefcient between gas and wall is determined by the equation: Nuw hg,w dh =lg 0:023Re0:8 Pr n 26

sand sand sand sand

sand

where dh is the hydraulic diameter; the exponent n is 0.3 for cooling, and 0.4 for heating (Holman, 1981). 2.4.3. Radiative heat transfer Only the radiative heat transfer between the particle and the bed is considered in the present study, which is written as
4 4 Qi,radi sepi Ai Tb Tp,i

(1-) CO combustion far away from the char

sand

Fig. 1. Char combustion model in uidized beds with inert sand particles.

27

where s and Tb are the StefanBoltzmann constant and bed temperature, respectively; epi is the particle radiation emissivity which is assumed to be 0.7 and 1.0 for sand and graphite particles, respectively. 2.5. Combustion models The combustion of large char particle in uidized beds can be described either with the shrinking particle model or with the shrinking core model, depending on the fuel (Winter et al., 1995). The graphite particle used in this study has a low porosity (7%). Therefore, the shrinking particle model which assumes particle density stays constant while the particle diameter decreases during the combustion process, is adopted to describe char combustion process. 2.5.1. Sand inhibitory effects Up to now, the following two problems are still unsolved for char combustion. One is the identication of the product or products of the oxidation of the solid carbon; the other is the position where CO oxidizes to CO2 nearby or far away from the carbon particle. In uidized beds, each char particle is burnt among abundant moving inert particles. This is a crucial distinction between uidized bed combustion and pulverized coal ame combustion, which leads to different answers to the above problems. In order to accurately simulate the char combustion process in uidized beds of inert sand, the following model proposed by Hayhurst and Parmar is recommended as shown in Fig. 1. It is assumed that CO is the only product of oxidation for char particles burning in uidized bed and the oxidation of the resulting CO is inhibited by the proximity of sand (Hayhurst, 1991; Hayhurst and Parmar, 1998; Dennis et al., 2005, 2006). At lower temperatures CO mainly diffuses away from the original carbon particle before burning, but at higher temperatures sand inhibitory effects seem to be negligible and CO does burn to CO2 close to the carbon (Hayhurst, 1991; Hayhurst and Parmar, 1998; Loefer and Hofbauer, 2002). This model is contrary to the one where the primary CO/CO2 ratio is related to the char particle temperature by an Arrhenius expression: [CO]/[CO2]A exp( B/Tp), which was widely employed in the simulation of pulverized coal combustion before (Arthur, 1951; Phillips et al., 1970; Rajan and Wen, 1980; Smoot, 1993; Linjewile and Agarwal, 1995).

In addition, the presence of inert particles will also inuence the mass transfer process by decreasing the volume available and altering the gas uid dynamics around the char particle. An extensive list of empirical expressions for the Sherwood number applied to a burning particle has been established to take into account these effects (La Nauze et al., 1984; Hayhurst and Parmar, 2002; Dennis et al., 2006; Fabrizio Scala, 2007). In the present study, the following expression proposed by Fabrizio Scala is adopted to calculate the Sherwood number: Sh 2:0emf 0:70Remf =emf 1=2 Sc1=3 28

where emf and Remf are the gas voidage and particle Reynolds number at the minimum uidization condition, respectively; Sc is the Schmidt number. The rst term on the right-hand side represents mass transfer in stagnant conditions, while the second one accounts for the enhancement of mass transfer caused by the gas ow around the particle. 2.5.2. Chemical reaction heat As discussed in the above subsection, the rate of heat release which is derived from char combustion and received by the original char particle can be calculated by Qi,reac dmi DH1 wDH2 DH1 dt 29

where DH1 and DH2 are the enthalpy changes of the reactions (C+1/2O2-CO) and (C+O2-CO2), respectively; w is the fraction of the resulting CO, which is oxidized to CO2 sufciently close to the char particle and so transfers the heat of reaction (CO+1/2O2-CO2) to the carbon particle, thus it follows that a fraction (1w) of the resulting CO diffuses and burns far away from the parent carbon particle which receives none of the heat of combustion of this CO. Currently, there is still no general relationship to calculate the value of w. However, Hayhurst and Parmar (1998) found that w depends upon Tp, the temperature of the burning particle, and Umf, the value of the minimum uidization velocity, which indicates a potential pathway to resolve this problem. In the present study, the following formula can be obtained for the present simulation conditions using $ 0.5 mm bed particles based on the experimental results of Hayhurst and Parmar (1998): 8 >0 < w 2:0 103 Tp 1:866 > :1 Tp r933 K 933 K oTp o 1433K Tp Z1433K 30

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2.5.3. Char combustion rate As we know, char combustion can occur under three different regimes (Basu, 2006; Winter et al., 1997). At the initial time, the char particle fed into the bed is larger and the reaction rate is much higher than the bulk diffusion rate. So char combustion is controlled by bulk diffusion (Regime III). As the combustion proceeds, the char particle diameter will shrink. Once the diffusion rate becomes comparable to the chemical reaction rate, the char combustion rate is determined either by the kinetic rate or by the diffusion rate (Regime II), until the char particle becomes so small that the diffusion rate is much higher than the kinetic rate, then the combustion rate is controlled by the kinetic rate (Regime I). In this study, all these three regimes are considered by using the model of Baum and Street (1971) and Field et al. (1967). The diffusion rate coefcient, Rdiff, is calculated by Rdiff 24ShDoxy dp RTm 31

extended DEMCFD model in the present study are shown as follows: (1) Calculate the void fraction and interphase exchange terms based on the initial values of gas phase and all particles. (2) Calculate all physical coefcients and gas phase reaction rates. (3) Solve gas phase momentum equation for velocities based on the current pressure eld. (4) Solve gas phase pressure correction equation and correct gas phase pressure and velocities. (5) Solve gas phase energy and species equations. (6) Return to the second step and repeat calculations until convergence. (7) Map the mass, momentum and energy related variables to all particles and calculate the interphase exchange terms for particles governing equations. (8) Execute the extended DEM for particles and get new position, velocities, temperature, mass and diameter of each particle. (9) Map back the particle locations to calculate a new void fraction and calculate the interphase exchange terms which go into gas phase continuity, momentum, energy and species equations. (10) Post-processing for calculating all results of interest. (11) Go to (2) for the next time step.

where Doxy, R and Tm are the binary diffusivity for an oxygennitrogen mixture, the universal gas constant and the mean temperature of gas and char particle, respectively. Although many new mechanisms of the carbon combustion under kinetically controlled conditions have been reported recently (Bews et al., 2001), the char combustion reaction rate is still simply assumed to be rst order with respect to oxygen due to its mathematical convenience for the combination of these three regimes in the present study. The kinetic rate coefcient, Rchem, is calculated by   E0 Rchem A0 exp 32 RTp where A0 and E0 are the pre-exponential factor and activation energy, respectively. Combining with the diffusion rate and the reaction kinetic rate, the char combustion rate can be expressed as  1 dmi 1 1 pd2 Pox 33 p,i Rdiff Rchem dt where Pox is the partial pressure of oxygen in the bulk gas. 2.5.4. CO combustion rate The oxidation of CO is another important reaction in uidized beds, and the rate of CO oxidation reaction is calculated by the expression proposed by Dryer and Glassman (1973): ! 1:67 105 COH2 O0:5 O2 0:25 34 RCO 3:98 1014 exp RTg

3.2. Simulation conditions In order to test the prediction capability of the model, two typical conditions are used in the present study as follows: (1) Case 1: A single graphite particle (dp,g 3.0 mm) is combusted in the electrically heated uidized bed with silica sand particles (dp,s 0.5 mm) as shown in Section 4.1. This condition is aimed primarily at studying the combustion characteristics of a single graphite particle in uidized beds and validating the model by quantitative analysis and comparison with the similar experiments in the literature. (2) Case 2: A small batch of smaller graphite particles (dp,g 1.0 mm) are combusted in the same uidized bed as shown in Section 4.3. This condition is aimed primarily at extending the model to study the combustion characteristics of a batch of graphite particles in uidized beds and validating the model by qualitative analysis and comparison with the conclusions in the literature. Due to the limitations of available computers, the sand and graphite particles are treated as spherical particles in a small scale rectangular bed whose dimensions are reduced to 4 cm 16 cm dp,g with its thickness equal to the graphite particle initial diameter. In order to make sure that the simulation results can be used to be compared with the previous experimental results, the most key parameters for a single small graphite particle combustion in the vigorously bubbling uidized bed (i.e. bed temperature, sand diameter, graphite diameter, supercial velocity, gas pressure and gas temperature as shown in Fig. 2) are inherited from the experiment. By detailed investigation of the related literature (Hayhurst and Parmar, 1998, 2002; Bews et al., 2001; Field et al., 1967; Smoot, 1993; Bird et al., 2007), the experimental conditions and material properties can be determined as shown in Table 1. For the purpose of exactly calculating the porosity, an improved pseudo-three-dimensional model is employed to deal with this binary particle system. It is assumed that there is only one layer of graphite particle or n0 (n0 dp,g/dp,s) layers of sand particles in the thin depth direction, where dp,g and dp,s are the graphite particle

3. Numerical implementation 3.1. Numerical method The coupling methodology of DEM and CFD has been well documented by others (Tsuji et al., 1993; Xu and Yu, 1997). This study extends this method to integrate the hydrodynamics, heat and mass transfer and combustion with a computer code developed in FORTRAN language by the authors using the submodels mentioned in Section 2. The numerical treatment method and the main solution procedures are given below. The discretization of the gas phase governing equations is based on the nite volume method employing a staggered grid and solved by the SIMPLE algorithm (Patankar, 1980). The explicit time integration method is used to solve instantaneous mass, momentum and energy conservation equations of discrete particles in the DEM. The main solution procedures of the

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Fig. 2. Calculation domain for the present simulations. Table 1 Summary of parameters used in the present simulations. Parameters Bed dimension, x y z, (mm3) Cell size, Dx Dy Dz (mm3) Bed temperature, Tb (K) Particles number, np Particle initial diameter, dp (mm) Particles density, rp (g/cm3) Spring constant, kn (N/m) Particles friction coefcient, g Particles restitution coefcient, e Particles Youngs modulus, E (kg/(m s2)) Particles Poisson ratio, n Particles initial temperature, Tp (K) Particles thermal conductivity, ls (W/(m K)) Particles specic heat capacity, Cp (J/(kg K)) Pre-exponential factor, A0 (g/ (cm2 s atm)) Activation energy, E0 (cal/mol) Gas initial temperature, Tg (K) Gas density, rg (kg/m3) Gas molecular viscosity, mg (kg/(m s)) Case 1 40 160 3 443 1173 7200/1 0.5/3.0 2.65/2.1 20 0.3 0.8 5.0 109 0.3 1173/300 0.84/150 800/836+ 1.53Tp 8.7 10
3

displacement of the particles and to stably solve the DEM equations. The criterion of the time step can be found in Tsuji et al. (1992). On the basis of the present simplifying approximation, the computation of the solution, carried out by means of a 2.66 GHz Intel Core 2 Duo CPU, requires around 0.6 h per 1 s simulation, and the computation of the solution of the graphite particle complete combustion process (dp,g 3 mm; t $ 600 s) requires around 15 days. At the initial time, the sand particles are randomly scattered into the bed and form a packed bed with a height of $ 5 cm. The gas (air) is introduced at a uniform velocity from the bottom of the bed. The graphite with an initial temperature of 300 K is injected into the surface of the bed either as a single particle (case 1) or as a batch of smaller particles (case 2) from the top of the bed. The initial temperatures of the bed, sand particles and uidized gas are all 1173 K (or 1073 K) in case 1 (or case 2) and the moisture content of air is assumed to be 1% (mass fraction). For the gas velocity, the no-slip boundary condition is applied to the left and right walls (U 0; V 0); zero normal gradient condition is applied to the top exit (@U/@x 0; @V/@y0); a uniform velocity is specied at the bottom inlet. For the gas pressure, the pressure-outlet condition is applied to the top exit. For other scalar variables, F (i.e. Pg, Tg, Xgn), zero normal gradient condition is applied to the top exit (@F/@x 0; @F/@y0). In the discrete element model, the wall is treated as an innitely great particle with the corresponding wall properties. The inter-particle forces and heat transfer models are also applied to the collision and conduction between the particle and the wall. However, it is assumed that collision and conduction have no effect on the displacement or temperature of the wall.

4. Results and discussion

Case 2 40 160 1 441 1073 7200/290 0.5/1.0 2.65/2.1 20 0.3 0.8 5.0 109 0.3 1073/300 0.84/150 800/836 + 1.53Tp 8.7 103

In this section, the developed model is validated by comparing the simulation results with the previous experimental results and conclusions in the literature in terms of the bed hydrodynamics, individual particle temperature, char residence time and concentrations of the products. The effects of key operation conditions on char particle combustion behavior are also examined. 4.1. A particle combustion in the uidized bed 4.1.1. Bed hydrodynamics The model is employed to simulate the bed hydrodynamics at different gas supercial velocities and the results are shown in Fig. 3: (a) when the uidizing air is introduced into the bed at a low velocity (e.g. U 0.05 m/s), no obvious movement of particles is observed and this state is identied as a xed bed. (b) When the gas supercial velocity reaches a critical value, the heterogeneous structure originates from the center of the bed. This will yield an incipient uidization stage which allows the minimum uidization velocity to be determined. A value of $ 0.1 m/s is found in this study, which is close to the value of 0.088 m/s estimated from the well known Wen and Yus (1966) correlation at 1173 K. (c) At an intermediate velocity (e.g. U0.2 m/s), the gas passes through the bed as bubbles and this condition represents a bubbling uidized bed. (d) With still increasing gas supercial velocity, the bubbles grow and appear more frequently until the bed becomes slugging. If the supercial velocity is further increased (e.g. U 0.80 m/s), the particles will be carried out of the bed resulting in the phenomena of pneumatic transport. By comparisons with previous reports (Tsinontides and Jackson, 1993; Basu, 2006; Ravelli et al., 2008), the present model predicts reasonable hydrodynamics results in the uidized bed and the successful prediction of these

3.57 104 3.57 104 1173 1073 Gas state equation 1.7 10 5(Tg/273)1.5 (383/(Tg +110))a Gas thermal conductivity, lg (W/(m K)) 2.52 10 2(Tg/300)0.5a Gas specic heat capacity, Cp,g (J/(kg K)) Thermochemical Databaseb Gas supercial velocity, U (m/s) 0.308 0.308 Gas pressure at outlet, atm 1.0 1.0 5 10 5/ 5 10 5/ Time step, Dtg, Dtp (s) 5 10 6 5 10 6
a b

Bird et al. (2007). Burcat and Ruscic (2005).

initial diameter and sand particle diameter, respectively. The ow of gas is assumed to be two-dimensional. Due to the limitation of the DEM, the time step Dtp must be set small to capture the

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Fig. 3. Snapshots of particle congurations at different supercial velocities: (a) xed bed, (b) incipient uidization stage, (c) bubbling uidized bed and (d) pneumatic transport.

Fig. 4. Graphite particle temperature and diameter vs. the particle residence time in the bed. The symbols represent the experimental results from Hayhurst and Parmar (1998, 2002) and the curve represents the simulation results in this study.

Fig. 5. Concentrations of CO2 in the off-gases vs. the particle residence time in the bed. The symbols represent experimental results from Hayhurst and Parmar (1998, 2002) and the curves represent the simulation results in this study.

features provides an important example to validate the present hydrodynamics model.

4.1.2. Temperature and diameter of a graphite particle Particle temperature is one of the most important parameters in uidized beds, because it inuences the gas diffusion rate around the particle and the char chemical reaction rate. Higher char particle temperature will lead to higher combustion rate and shorter residence time. Based on the detailed investigation of the related literature (Stubington, 1985; Linjewile and Agarwal, 1995; Winter et al., 1997; Ravelli et al., 2008), it can be found that the increase of particle temperature due to char burning varies from 10 to 500 K beyond the bed temperature. Fig. 4 shows the variations of the graphite particle temperature and diameter with the lifetime of the particle. The comparison between the simulation results and the experimental results is also shown in the gure. It can be observed that the graphite particle temperature increases from an initial value of 300 K to a relatively steady temperature that exceeds the bed temperature by $ 150 K, and its size decreases with time until it is burnt out with a time of $ 580 s in the simulation results.

The prediction results are mostly in agreement with the experimental results. However, it can be noticed that there are some deviations, especially when the graphite particle gets smaller. These deviations are mainly due to the fact that the model predicts the whole combustion process of the graphite particle over a wide range of particle sizes and operating conditions, and the mechanism of this process, especially in the Regimes I and II, is still unclear. In addition, these differences also indicate that further improvements of the submodels employed, especially char combustion model, are necessary. 4.1.3. CO2 concentration During the combustion process, CO2 was the only detectable product in the off-gases. Due to the difference between the simulation conditions and the experimental conditions, especially different cross-sections of the beds with the same supercial velocity, the CO2 concentration from the simulation divided by the ratio of the experimental inlet gas ux to the simulation inlet gas ux, is used to compare with the experimental results in quantity. Because only a single smaller graphite particle is combusted in the bed where the concentration of the resulting CO2

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(range 00.0025 mol/m3) are very low at every time step, this treatment is reasonable. Fig. 5 shows the comparison of the simulation results of CO2 concentrations in the off-gases against time and the experimental results. It can be seen clearly that the CO2 concentration has an initial jump during the rst several seconds, and then a subsequent decline follows with oscillations until the combustion is stopped. These oscillations probably result from the graphite particle moving around the bed during the combustion process. Different surrounding environment will lead to different char combustion rates and different concentrations of the resulting CO2. This picture is also similar to that portrayed in another literature (Linjewile et al., 1994), and the simulation results can be considered to be in agreement with the experimental results. 4.2. Effects of operational conditions Operational conditions such as bed temperature, oxygen concentration and supercial velocity have important effects on char combustion behavior in uidized beds. A qualitative as well as quantitative understanding of the effects of key parameters is an important aspect in model validation and application. In order to better understand these effects and further validate the model, a series of new simulations are performed in this subsection. The bed temperature (from 1023 to 1173 K), the concentration of oxygen in the uidizing air (from 10 to 21 mol%) and the supercial gas velocity (from U/Umf 2.0 to 5.0) are all varied independently in the interested range to study their respective importance on char particle temperature and combustion rate. The results are carefully examined and discussed below. 4.2.1. Effect of bed temperature Figs. 6 and 7 show the effects of the variations of the bed temperature on the char particle temperature and combustion rate, respectively. The char particle temperature in the bed is governed by the energy balance between the heat transfer rate and heat generation rate from combustion. It can be observed from these two gures that the bed temperature has a very signicant effect on the char particle temperature and combustion rate just as expected. After the graphite particle is fed into the bed, the particle temperature increases faster in the hotter bed due to the faster heating rate. The char particle temperatures themselves all stay at a quite constant level during combustion in these conditions. However, the char particle temperature is $150 K

Fig. 7. Graphite particle diameter vs. the particle residence time in the bed at different bed temperatures.

Fig. 8. Graphite particle temperature vs. the particle residence time in the bed at different oxygen concentrations in the uidizing air.

above the bed temperature in the hottest uidized bed, only$ 20 K above the bed temperature in the coldest one. This phenomenon can be explained by the effect of w (in Eq. (30)). Higher char particle temperature (rstly obtained from the higher bed temperature) increases the ratio of the resulting CO, which is oxidized to CO2 sufciently close to the char particle and so transfers more heat of combustion to the carbon particle, and ultimately leads to much higher particle temperature and shorter char residence time. The simulation results correctly reect the effects of the variations of this parameter in the bed.

Fig. 6. Graphite particle temperature vs. the particle residence time in the bed at different bed temperatures.

4.2.2. Effect of oxygen concentration Figs. 8 and 9 show the effects of the variations of the oxygen concentration in the uidizing gas on the char particle temperature and combustion rate, respectively. Char combustion rate is limited either by the diffusion rate or by the chemical kinetic rate in oxygen-containing atmospheres where oxygen concentration is one of the most important parameters. The enhancement of the oxygen concentration can promote combustion and raise particle temperature. These two gures illustrate that raising oxygen

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Fig. 9. Graphite particle diameter vs. the particle residence time in the bed at different oxygen concentrations in the uidizing air.

Fig. 11. Graphite particle diameter vs. the particle residence time in the bed at different supercial velocities.

and mass transfer from gas to char particle and chemical reaction heat generated at or near the char particle surface during its combustion.

4.3. Particles combustion in the uidized bed For the combustion of a batch of graphite particles, there is possibility of combustion characteristics from one graphite particle interacting with other graphite particles. In order to study these characteristics and expand the application scope of the developed model, a new simulation is performed in this section, i.e. a batch of smaller graphite particles (dp,g 1.0 mm) which consists of 290 particles are combusted in the uidized bed with inert sand particles (dp,s 0.5 mm). The thermal behavior of the bed and particles are carefully examined and qualitative analyzed by comparing with foregone conclusions from literature.

Fig. 10. Graphite particle temperature vs. the particle residence time in the bed at different supercial velocities.

concentrations in the inlet uidizing air provides necessary conditions for good combustion and leads to higher char combustion rates and char combustion temperatures. These effects are just the same as previous conclusions in the literature.

4.2.3. Effect of supercial velocity Figs. 10 and 11 show the effects of the variations of the gas supercial velocities on char particle temperature and combustion rate, respectively. Supercial velocity controls the entire hydrodynamics of the bed including its heat and mass transfer. Higher supercial velocity can either increase the rate of heat transfer between particle and gas or raise the char combustion rate by increasing mass transfer rate of oxygen to the char particle surface. It can be seen clearly from these two gures that char combustion rate is slightly faster and the char combustion temperature is also slightly higher at higher supercial velocities. This leads to the conclusion that the effects of the supercial velocity on char combustion behavior depend on a complex non-monotonic two-way balance, i.e. the balance of heat

4.3.1. Particles ow structure and temperature The instantaneous position, size and temperature of all particles are shown in Fig. 12. These snapshots illustrate the combustion process of a batch of char particles in the binary uidized bed. As soon as the graphite particles with an initial temperature of 300 K are fed into the hot bed, they sink into the bed and circulate with the hot sand particles. It can be observed that although there is a few bigger graphite particles depositing on the bottom of the bed, mixing dominates segregation due to the higher supercial velocity (U 3.5Umf). Meanwhile, each graphite particle is heated by the hot bed, gas and sand particles until its temperature reaches the ambient temperature. When the graphite particle temperature reaches its ignition point, the particle starts to burn and release heat. Once the graphite particle temperature exceeds the ambient temperature, it is cooled by its surroundings. In addition, a careful inspection of the animations reveals that the graphite particles diameter are shrinking all the time until they are completely burned out. Detailed information of the variations of graphite particles temperature with time is shown in Fig. 13. It can be seen that the temperatures of the graphite particles rise very quickly due to the intense mixing and high heat transfer rate over the rst several seconds, and then tends to stay at a quite constant level ( $ 1173 K) whilst combustion proceeds.

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Fig. 12. Instantaneous particles temperature, position and size in the bed. The contour levels represent particles temperature and the scatters represent particles position and size (temperature unit: K).

4.3.2. Gas temperature and species concentrations Fig. 14 shows the distributions of the gas porosity, temperature and the concentrations of O2, CO and CO2 in the bed at a random time (e.g. t 32 s, the corresponding particles information are also shown in Fig. 12 for comparison). The O2 concentration is higher at the bottom of the bed and it rapidly decreases along the bed height due to the burning of more graphite particles and CO. The CO concentration is high in the regions where are close to the graphite particles due to the char combustion, and CO-rich bubbles are formed because of the inhibitory effects. The resulting CO burns inside these bubbles, and then it decreases due to the reaction of CO and O2. No CO is detected in the off-gasses. Oppositely, the CO2 concentration is low at the bottom of the bed and it increases along the bed height. The way in which combustion evolves inevitably affects the temperature prole along the bed height. In fact, the hottest areas of the bed can be found right where the greater part of

the char is converted to CO. These trends are in good agreement with previous experimental results reported in the literature (Topal, 1999; Sotudeh et al., 2007; Gungor and Eskin, 2008).

4.4. Limitation of the present model While the prediction capability of the extended DEMCFD model is clear from previous sections, the char combustion model in uidized beds is still not completely resolved in the present study. In fact, only a potential and proximal pathway is pointed out. One of the most important factors in the char combustion model is w (in Eq. (29)), which is still a puzzle and cannot be quantitatively determined by a general expression just as in the conventional pulverized coal combustion model. This point limits the extension of this model at the moment and still needs further study.

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It is worth stressing that, Hayhurst and Parmar not only provide an excellent char combustion model in uidized beds but also provide an excellent experiment scheme to obviate those complex effects for the present study. The gas radiation heat transfer is neglected mainly due to the fact that only a single small graphite particle is combusted in the bed. The tri-atom gas (i.e. CO2 and H2O) presented is only a little and the temperature difference is also relatively smaller. However, when the extended DEMCFD model presented in this study is used to simulate a large amount of char particles combustion, especially coal combustion in actual beds, not only the gas radiative heat transfer but also the particleparticle radiative heat transfer must be considered by suitable radiation heat transfer models. In additional, gas turbulent reacting ow and heat transfer also must be considered by a satisfactory turbulence model. These models can be integrated into the models presented in this study. 5. Conclusions In this study, a transient three-phase model has been developed to study the complete combustion process of char in a special

uidized bed combustor. A new char combustion submodel considering sand inhibitory effects is also developed and incorporated into the model. The model is validated by comparing the simulation results with previous experimental results and conclusions in the literature in terms of bed hydrodynamics, individual particle temperature, char residence time and concentrations of the products. The main conclusions of this work can be summarized as follows: (1) The DEMCFD model has been successfully extended to simulate the complete combustion process of char in a uidized bed combustor on the particle scale, and more satisfactory simulation results, compared to the results by the conventional char combustion model, have been obtained. (2) The presence of the inert particles has signicant effects on the process of heat and mass transfer and char combustion in uidized beds and these effects must be considered in the model. The recommended char combustion submodel which considers sand inhibitory effects can be employed to exactly predict the combustion behavior of char in uidized beds with inert sand. (3) The model developed in this study shows good results of describing the effects of the variations of key operation conditions. Higher bed temperatures, higher oxygen concentrations and higher gas supercial velocities, especially the former two, promote the char combustion due to the better heat and mass transfer to the char particle. (4) Not only the gas phase temperature and species concentrations but also the particles temperature and size in the whole combustion process can be correctly achieved by the present extended DEMCFD model.

Nomenclature A A0 Cp Cd surface area pre-exponential factor in Arrhenius equation specic heat uid drag coefcient

Fig. 13. The temperature variations of ve graphite particles selected randomly vs. the particles residence time in the bed.

Fig. 14. The distributions of the gas phase porosity, temperature, mass fraction of O2, CO and CO2 at t 32 s in the bed. (a) Gas porosity; (b) gas temperature/K; (c) O2 concentration; (d) CO concentration and (e) CO2 concentration.

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D d E E0 F g h I m Nu n n P Pr Q R r Re Sh T T t t u V X

diffusivity particle diameter Youngs modulus activation energy force gravity acceleration convective heat transfer coefcient moment of inertia mass Nusselt number number of particles normal unit vector pressure Prandtl number heat transfer rate universal gas constant particle radius Reynolds number Sherwood number temperature torque tangential unit vector time translational velocity volume the mass fraction of species

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Greek letters

a
b

g
G d

e Z k
l

m r s s j w x

volume fraction of particle drag coefcient friction coefcient thermal diffusivity displacement porosity damping coefcient spring constant thermal conductivity viscosity density StefanBoltzmann constant viscous stress tensor empirical coefcient mass fraction of carbon monoxide rotational velocity

Subscripts c d g i ij j n p t contact damping gas phase particle i between particles i and j particle j normal component particle tangential component

Abbreviation chem cond conv diff oxy radi reac chemical reaction conduction convection diffusion oxygen radiation reaction

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