CFD analysis of a symmetrical planar SOFC with heterogeneous electrode properties

A comprehensive 2-D CFD model is developed to investigate bi-electrode supported cell (BSC) performance. The model takes into account the coupled complex transport phenomena of mass/heat transfer, charge (electron/ion) transport, and electrochemical reactions. The uniqueness of this modeling work is that heterogeneous electrode properties are taken into account, which includes not only linear functionally graded porosity distribution but also various nonlinear distributions in a general sense according to porous electrode features in BSC design. Extensive numerical analysis is performed to elucidate various heterogeneous porous electrode property effects on cell performance. Results indicate that cell performance is strongly dependent on porous microstructure distributions of electrodes. Among the various porosity distributions, inverse parabolic porosity distribution shows promising effects on cell performance. For a given porosity distribution of electrodes, cell performance is also dependent on operating conditions, typically fuel/gas pressure losses across the electrodes. The mathematical model developed in this paper can be utilized for high performance BSC SOFC design and optimization.     

Numerical Investigation into Thermofluidic and Electrochemical Characteristics of Tubular‐type SOFC

Three‐dimensional simulations based on a multi‐physics model are performed to examine the thermofluidic and electrochemical characteristics of a tubular, anode‐supported solid oxide fuel cell (SOFC). The simulations focus on the local transport characteristics of the cathode and anode gases and the distribution of the temperature field within the fuel cell. In addition, the electrochemical properties of the SOFC are systematically examined for a representative range of inlet gas temperatures and pressures. The validity of the numerical model is confirmed by comparing the results obtained for the correlation between the power density and the current density with the experimental results presented in the literature. Overall, the present results show that the performance of the tubular SOFC is significantly improved under pressurised conditions and a higher operating temperature.     

Isothermal models for anode-supported tubular solid oxide fuel cells

Modeling of solid oxide fuel cells (SOFCs) has gained considerable significance in recent years. A detailed phenomenological model for SOFC can be used to understand performance limitations, optimization, in situ diagnostics and control. In this paper, we study the transport and various electrochemical phenomena in an anode-supported tubular SOFC using a steady-state model. In particular, we discuss the importance of modeling different phenomena vis-a-vis their impact on the prediction capability of the model. It is observed that even a reasonably simple model can be sufficiently predictive in a particular operating range. As the operating range of the cell is increased, the predictive capability of a model validated in a narrow range cannot be guarantied. It has also been observed that neglecting momentum conservation in the model for a tubular SOFC can affect the predictive capability of the model at higher overpotentials. An extensively validated model is used to study the percentage conversion of oxygen and oxygen concentration profile within a cell at different operating conditions. All of the simulation studies are supported by experimental data that spans a wide range of operation in terms of the DC polarization, reactant flow rates and operating temperatures.     

Simulation of UV photoreactor for water disinfection in Eulerian framework

A novel computational fluid dynamic (CFD) modeling procedure was developed in order to simulate ultraviolet (UV) photoreactors in the Eulerian framework. In this procedure, the governing equations of radiation distribution, mass conservation, momentum conservation, and species mass conservation are solved together in order to determine the radiant energy field, velocity field, and the concentration profile of microorganisms at steady state conditions. The general method presented can be employed to derive the volumetric inactivation rate and the theoretical efficiency of a UV photoreactor. The integrated CFD model of UV photoreactor performance was successfully evaluated with experimental biodosimetry results. The verified procedure can be applied to the simulation and design optimization of UV photoreactors with different geometries and operating conditions.     

Simulation of a high temperature electrolyzer

Based on Solid Oxide Fuel Cell (SOFC) technology, Solid Oxide Electrolysis Cell (SOEC) offers an interesting solution for mass hydrogen production. This study proposes a multiphysics model to predict the SOEC behavior, based on similar charge, mass, and heat transport phenomena as for SOFC. However, the mechanism of water steam reduction on Nickel/Yttria-Stabilized Zirconia (Ni/YSZ) cermet is not yet clearly identified. Therefore, a global approach is used for modeling. The simulated results demonstrated that a Butler–Volmer’s equation including concentration overpotential provides an acceptable estimation of the experimental electric performance under some operating conditions. These simulations highlighted three thermal operating modes of SOEC and showed that temperature distribution depends on gas feeding configurations.     

Numerical methodology for proton exchange membrane fuel cell simulation using computational fluid dynamics technique

To analyze the physical phenomena occurring in the Proton Exchange Membrane Fuel Cell (PEMFC) using Computational Fluid Dynamics (CFD) technique under an isothermal operating condition, four major governing equations such as continuity equation, momentum conservation equation, species transport equation and charge conservation equation should be solved. Among these governing equations, using the interfacial boundary condition is necessary for solving the water transport equation properly since the concept of water concentration in membrane/electrode assembly (MEA) and other regions is totally different. It was first attempted to solve the water transport equation directly in the MEA region by using interfacial boundary condition; and physically-meaningful data such as water content, proton conductivity, etc. were successfully obtained. A detailed problem-solving methodology for PEMFC is presented and result comparison with experimental data is also implemented in this paper.     

可溶铅酸液流电池模拟与仿真

可溶铅酸液流电池是一种使用单个容器存储电解液并且不需要微孔隔膜的氧化还原液流电池,这使得电池设计简单并降低了成本。建立二维暂态可溶铅酸液流电池模型,模型基于对质量、电荷以及能量的转移与守恒以及包含铅离子反应的宏观动力学模型为基础,研究了电极间隔、电极形状、电流密度、实验温度、入口电解液流速和电解质初始浓度对电池性能的影响。研究表明：与平板电极相比,弧形电极明显提高了充电时的电池电压。在影响铅酸液流电池性能的诸多条件中,电池温度和电流密度可能是优化电池性能的重要因素。     

管式固体氧化物燃料电池机理模型与性能分析

针对Siemens-Westinghouse公司阴极支撑型(AES)管式固体氧化物燃料电池,耦合电极内部离子传导、电子传导、气体扩散、热量传递及电化学反应过程，建立了全面考虑活化极化、欧姆极化与浓差极化损失的管式SOFC横截面方向二维微观机理模型。模型计算结果与文献中实验数据吻合较好，模拟结果表明：电池横截面方向的组分浓度和电流密度的分布与SOFC的运行工况密切相关。连接器的存在和尺寸对电池工作性能均有较强影响。对于所研究的阴极支撑型SOFC，电池性能会受到氧气在多孔阴极中扩散过程的限制，改善多孔电极的微观结构可有效提高电池运行性能。     

Mathematical modeling of the coupled transport and electrochemical reactions in solid oxide steam electrolyzer for hydrogen production

A mathematical model was developed to simulate the coupled transport/electrochemical reaction phenomena in a solid oxide steam electrolyzer (SOSE) at the micro-scale level. Ohm's law, dusty gas model (DGM), Darcy's law, and the generalized Butler Volmer equation were employed to determine the transport of electronic/ionic charges and gas species as well as the electrochemical reactions. Parametric analyses were performed to investigate the effects of operating parameters and micro-structural parameters on SOSE potential. The results substantiated the fact that SOSE potential could be effectively decreased by increasing the operating temperature. In addition, higher steam molar fraction would enhance the operation of SOSE with lower potential. The effect of particle sizes on SOSE potential was studied with due consideration on the SOSE activation and concentration overpotentials. Optimal particle sizes that could minimize the SOSE potential were obtained. It was also found that decreasing electrode porosity could monotonically decrease the SOSE potential. Besides, optimal values of volumetric fraction of electronic particles were found to minimize electrode total overpotentials. In order to optimize electrode microstructure to minimize SOSE electricity consumption, the concept of “functionally graded materials (FGM)” was introduced to lower the SOSE potential. The advanced design of particle size graded SOSE was found effective for minimizing electrical energy consumption resulting in efficient SOSE hydrogen production. The micro-scale model was capable of predicting SOSE hydrogen production performance and would be a useful tool for design optimization.     

A critical look into effects of electrode pore morphology in solid oxide fuel cells

Knudsen diffusion, an important form of gas transport in sub‐micro/nanoscale porous electrodes of solid oxide fuel cells (SOFCs), is evaluated typically based on the assumption of isotropic cross‐sections of electrode pores. As a consequence, errors are induced in the evaluation of gas transport and polarization loss of SOFCs with irregular, anisotropic pore morphology. Here, a numerical model is derived to investigate the impact of pore morphology on Knudsen diffusivity and effective total diffusivity in porous SOFC electrodes. Based on the model, the correlation between pore morphology and important parameters of SOFCs, including limiting current density (LCD) and concentration polarization (CP), is evaluated. As the aspect ratio of pore cross‐section increases, the gas diffusivity in SOFC electrodes decreases, and then nontrivial variations in LCD and CP are induced. This work facilitates the accurate evaluation of gas transport in SOFCs as well as the rational design of electrode microstructure of SOFCs. © 2016 American Institute of Chemical Engineers AIChE J, 63: 2312–2317, 2017     

Simulation of activity loss of fixed bed catalytic reactor of MTO conversion using percolation theory

In this investigation, a reactor model for prediction of the deactivation behavior of MTO's porous catalyst in a fixed bed reactor is developed. Effect of coking on molecular transport in the porous structure of SAPO-34 has been simulated using the percolation theory. Thermal effects of the reaction were considered in the model and the temperature profile of the gas stream in the reactor was predicted. The predicted loss in catalyst activity with time-on-stream was in very good agreement with the experimental data. The resulting coke deposition and gas temperature profiles along the length of reactor suggested a reaction front moving toward the outlet of the fixed bed reactor at the operating experimental conditions of 1 h⁻¹ and 723 K for methanol space velocity and inlet temperature, respectively. Effects of space time, coordination of Bethe network, and effective diffusivity of component in reaction mixture on the reactor performance are presented.     

Modeling of the Seedless Grape Drying Process using the Generalized Differential Quadrature Method

Mathematical modeling of the grape drying process is important in understanding the transport phenomena involved in the production and processing of dried grapes. Drying models proposed in the literature have simplifying assumptions, and thus ignore important phenomena such as shrinkage and changes in transport properties which occur during the drying process. Consequently, a mathematical model is developed for the seedless grape drying process, which considers the effects neglected in previous models. Since an analytic solution to this nonlinear model is impossible, the generalized differential quadrature method is used to solve the models' equations. The model is validated with experimental data obtained from a laboratory scale convective tray dryer operating at 50–70 °C and an air velocity of 1.5 m/s. Model predictions are in close agreement with experimental data due to the inclusion in the model of shrinkage and variation in moisture diffusivity. Model results can serve as a framework to improve the performance of existing and novel dryers, and also in the design of process simulators for dryers.     

Modeling of transport, chemical and electrochemical phenomena in a cathode-supported SOFC

This paper investigates the performance of a planar cathode-supported solid oxide fuel cell (SOFC) with composite electrodes using a detailed numerical model. The methane reforming reaction is included in the model and takes place mostly in the porous, thin anode at the high operating temperature of 800-1000^°C. A single computational domain comprises the fuel and air channels and the electrodes-electrolyte assembly eliminating the need for internal boundary conditions. The equations governing transport and chemical and electrochemical processes for mass, momentum, chemical and charged species and energy are solved using Star-CD augmented by subroutines written in-house. The operating cell voltage is determined by the potential difference between the cathode and the anode, whose potentials are fixed. Results of temperature, chemical species, current density and electric potential distribution for a co-flow configuration are shown and discussed. It is found that the sub-cooling effect observed in anode-supported cells is almost ameliorated, making the cathode-supported cell favorable from the viewpoint of material stability.     

Optimization of physical parameters of solid oxide fuel cell electrode using electrochemical model

To enhance the performance of anode-supported solid oxide fuel cell (SOFC), an electrochemical model has been developed in this study. The Butler-Volmer equation, Ohm’s law and dusty-gas model are incorporated to predict the activation, ohmic and concentration overpotentials, respectively. The optimal cell microstructure and operating parameters for the best current-voltage (J-V) characteristics have been sought from the information of the exchange current density and gas diffusion coefficients. As the cell temperature rises, the activation and ohmic overpotentials decrease, whereas the concentration overpotential increases due to the considerable reduction of gas density at the elevated temperature despite the increased diffusion coefficient. Also, increasing the hydrogen molar fraction and operating pressure can further augment the maximum cell output. Since there exists an optimum electrode pore size and porosity for maximum cell power density, the graded electrode has newly been designed to effectively reduce both the activation and concentration overpotentials. The results exhibit 70% improved cell performance than the case with a non-graded electrode. This electrochemical model will be useful to simply understand overpotential features and devise the strategy for optimal cell design in SOFC systems.     

Electrochemical Impedance Modeling of a Solid Oxide Fuel Cell Anode

A simulation package for the impedance response of SOFC anodes is presented here. The model couples the gas transport in gas channels and within a porous electrode with the electrochemical kinetics. The gas phase mass transport is modeled using mass conservation equations. A transmission line model (TLM), which is suitably modified to account for the electrode microstructural details, is used for modeling the impedance arising from the electrochemical reactions. In order to solve the system of nonlinear equations, an in‐house code based on the finite difference method was developed. Some of the model constants have been calibrated against experimental data. It is demonstrated that the simulation tool is capable of predicting the impedance response of an experimental data set obtained on symmetrical cells with Ni/ScYSZ SOFC anodes. A parametric study is also carried out using the developed simulation tool and the results are further discussed.     

Modelling mass transport in solid oxide fuel cell anodes: a case for a multidimensional dusty gas-based model

In this work the mass transport phenomena taking place in the fuel channel and the porous electrode of the anode of planar solid oxide fuel cells (SOFCs) are discussed. A comprehensive review of SOFC mass transport models in the literature is given and a new multidimensional, multicomponent, isothermal, dynamic model of the mass transport phenomena taking place in the fuel channel and the porous electrode of the anode of planar SOFCs is presented. The model can be used to predict species composition profiles and is based on the dusty-gas model (DGM) [Mason, E.A., Malinauskas, A.P., 1983. Gas Transport in Porous Media: The Dusty-Gas Model: Elsevier; Jackson, R., 1977. Transport in Porous Catalysts: Elsevier], which is considered to be the most accurate of the existing mass transfer models in porous media [Suwanwarangkul, R., Croiset, E., Fowler, M.W., Douglas, P.L., Entchev, E., Douglas, M.A., 2003. Performance comparison of Fick's, dusty-gas and Stefan-Maxwell models to predict the concentration overpotential of a SOFC anode. Journal of Power Sources 122, 9-18]. Our two-dimensional DGM is validated using experimental data [Yakabe, H., Hishinuma, M., Uratani, M., Matsuzaki, Y., Yasuda, I., 2000. Evaluation and modeling of performance of anode-supported solid oxide fuel cell. Journal of Power Sources 86, 423-431] and it is tested against a two-dimensional Stefan-Maxwell model (SMM) and against one-dimensional models (Fick's model, SMM and DGM) reported in the literature. It is shown that a detailed model is essential for the accurate prediction of concentration overpotentials especially at high fuel utilisation conditions, which are typical operating conditions for fuel cells [Hernández-Pacheco, E., Singh, D., Hutton, P.N., Patel, N., Mann, M.D., 2004. A macro-level model for determining the performance characteristics of solid oxide fuel cells. Journal of Power Sources 138, 174-186].     

An adaptable steady state Aspen Hysys model for the methane fuelled solid oxide fuel cell

An adaptable model for the methane fed internal reforming SOFC using the in built features of Aspen Hysys is presented in this paper. The model includes the electrochemistry, the diffusion phenomena and the reforming kinetics in detail. Three potential methods for representing the SOFC are investigated out of which the recycled reforming model is found to be capable of providing reasonable results over a wide range of operating conditions. The electrochemical model that gives good agreement with experimental data is also identified. From the simulations, it is concluded that the developed model is reasonably accurate over a wide operating range and can be used for steady state analysis. The computational challenges in the modelling are discussed. The model will be used for system level optimisation studies of the SOFC system especially in conjuncture with gas turbines and steam turbines.     

Three‐Dimensional Computational Fluid Dynamics Modeling of a Planar Solid Oxide Fuel Cell

A three‐dimensional computational fluid dynamics model was developed to study the performance of a planar solid oxide fuel cell (SOFC). The governing equations were solved with the finite volume method. The model was validated by comparing the simulation results with data from literature. Parametric simulations were performed to investigate the coupled heat/mass transfer and electrochemical reactions in a planar SOFC. Different from previous two‐dimensional studies the present three‐dimensional analyses revealed that the current density was higher at the center along the flow channel while lower under the interconnect ribs, due to slower diffusion of gas species under the ribs. The effects of inlet gas flow rate and electrode porosity on SOFC performance were examined as well. The analyses provide a better understanding of the working mechanisms of SOFCs. The model can serve as a useful tool for SOFC design optimization.     

PEM燃料电池中质子交换膜内水和质子的迁移特性

质子交换膜的水含量及水和质子的迁移对PEM燃料电池的性能具有重要影响.提出了一个稳态两相流数学模型,用以研究质子交换膜中的水迁移和水含量及其与质子传递阻力的关系.模型耦合了连续方程、动量守恒方程、物料守恒方程和水在质子交换膜中的传递方程.通过与实验数据对比,验证了模型的有效性.分析模拟结果发现,当电流密度相同时,沿气体流动方向,质子交换膜中水的电渗拉力系数、反扩散系数和水力渗透系数逐步增大,而水的净迁移系数逐步减小;同时,质子交换膜的含水量增加,质子传递阻力逐步下降;增大电池的操作压力,电渗拉力系数、反扩散系数、水力渗透系数、水净迁移系数和质子膜的含水量增加,而质子传递阻力下降,使燃料电池的性能得到了提高.