Numerical simulation of a structured catalytic methane reformer by DUO: The new computational interface for OpenFOAM® and DETCHEM™

Hettel, Matthias; Diehm, Claudia; Bonart, Henning; Deutschmann, Olaf

doi:10.1016/j.cattod.2015.02.011

Cited by 35 publications

(24 citation statements)

References 28 publications

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“…A brief summary of the S2S model, the basic formulation, as well as an exploratory calculation example is given in the Supporting Information Material. The emissivity of the particle surface was set constant to

ɛ_{p} = 0.85

, which is lower than the ideal black body (

ɛ

= 1) and between values of unglazed silica (

ɛ = 0.8

) and white ceramic (

ɛ = 0.9

) . This assumption simplifies the fact that emissivity varies with surface temperature and surface condition, for example, surface coverage by coke, carbonaceous structures, and so on.…”

Section: Cfd Simulationsmentioning

confidence: 99%

Investigating dry reforming of methane with spatial reactor profiles and particle‐resolved CFD simulations

et al. 2016

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Dry reforming of methane (DRM) over nickel in a fixed-bed reactor of spheres was studied experimentally and with CFD simulations. Temperature and mole fraction profiles were measured in a dedicated profile reactor as function of axial coordinate. Particle-resolved CFD simulations took into account conjugate heat transfer, surface-to-surface radiation, and surface reactions described by microkinetics. Energy transport of CFD simulations were verified by studying heat transfer without chemical reactions. DRM experiments could not be reproduced with the original microkinetics formulation, even with the axial temperature profile applied. A detailed analysis of the microkinetics showed that thermodynamic inconsistencies are present, which are amplified by high surface coverage of CO*. After modifying the mechanism the experiments could be reproduced. This study shows how complex interactions between local transport phenomena and local kinetics can be quantified without relying on transport correlations

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ɛ_{p} = 0.85

, which is lower than the ideal black body (

ɛ

= 1) and between values of unglazed silica (

ɛ = 0.8

) and white ceramic (

ɛ = 0.9

) . This assumption simplifies the fact that emissivity varies with surface temperature and surface condition, for example, surface coverage by coke, carbonaceous structures, and so on.…”

Section: Cfd Simulationsmentioning

confidence: 99%

Investigating dry reforming of methane with spatial reactor profiles and particle‐resolved CFD simulations

et al. 2016

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“…In Fig. 20, the measured data for CPOX of CH 4 at C/O = 1.0 (square symbols) is plotted together with the calculated mole fraction profiles starting in front of the catalyst at z = −2.5 mm [11,28]. For this reason, no stand-alone discussion for the experimental results is given herein.…”

Section: Comparison Of Experiments and Calculation (Cpox)mentioning

confidence: 99%

CFD Evaluation of In Situ Probe Techniques for Catalytic Honeycomb Monoliths

Hettel

Antinori

Deutschmann

2016

Emiss. Control Sci. Technol.

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Collecting spatially resolved gas phase concentration profiles in catalytic monoliths by applying suction probe techniques has become an important tool for understanding the reaction sequence and for optimizing the design of structured catalysts. The impact of the capillary on the data is investigated by means of computational fluid dynamics (CFD) simulations using the exemplary cases of catalytic partial oxidation of methane over rhodium and oxidation of carbon monoxide over palladium. The influence of a suction probe inside a rectangular channel of a monolith on flow field and concentration profiles are discussed. Four different configurations were investigated: probe in center or corner of the channel with insertion from upstream or downstream in each case. If the capillary is located in the corner of the channel, the influence on the data is negligible. For a position in the center, a noticeable impact was observed. A simple analytical model can predict the reduction of the mass flux due to the insertion of the probe. The worst case exhibits a reduction >50 %. The measuring error is dependent on the direction of insertion of the capillary into the channel (upstream or downstream). Additionally, axial diffusion plays a significant role. For any interpretation of the data, the influence of the probe on the measured data has to be considered. The quantification of the error requires threedimensional CFD simulations.

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“…Applying the chain rule yields: (13) At convergence the residual and therefore the total differential are zero, that is 0, and therefore the above may be solved for the sensitivity of the conserved variables as: 12 (14) In this linear system the Jacobian and sensitivity matrices, ∂R/∂Q and ∂R/∂β, are evaluated using the CTSE method. Applying the chain rule to the cost function, assuming in general that this function has both explicit and implicit dependencies on the design variables, yields: (15) The linearization of the cost function can be evaluated analytically or using the CTSE method.…”

Section: Sensitivity Derivativesmentioning

confidence: 99%

“…Honeycomb-structured reactors are widely used in many engineering applications such as fuel reformers, catalytic converters, and gas turbine combustors. The experimental study conducted by Hettel et al [13] is selected for validation purposes. In the experimental study the reactor is a 2 cm diameter cylinder, with 260 channels, and a channel density of 600 cpsi (channels per square inch).…”

Section: Validation For the Catalytic Partial Oxidation Of Methanementioning

confidence: 99%

“…Maestri and Cuoci (2013) [11] have used the open-source CFD solver OpenFOAM [12] to simulate heterogeneous catalytic systems three-dimensionally with the detailed kinetics schemes. The catalytic partial oxidation (CPOX) of methane over a honeycomb reactor was numerically studied by Hettel et al (2015) [13], where OpenFOAM and DETCHEM [14] where coupled to model a large-scale COPX reactor. Raoufi et al (2016) [15] developed a fully coupled numerical model to investigate the catalytic partial oxidation of methane over a honeycomb-structured Rh/Al2O3 coated catalyst.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Computational optimization and sensitivity analysis of fuel reformer

Raoufi

Kapadia

Newman

2016

Computers & Chemical Engineering

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In this study, the catalytic partial oxidation of methane is numerically investigated using an unstructured, implicit, fully coupled finite volume approach. The nonlinear system of equations is solved by Newton's method. The catalytic partial oxidation of methane over rhodium catalyst in a coated honeycomb reactor is studied three-dimensionally, and eight gas-phase species (CH4, CO2, H2O, N2, O2, CO, OH and H2) are considered for the simulation. Surface chemistry is modeled by detailed reaction mechanism including 38 heterogeneous reactions with 20 surfaceadsorbed species for the Rh catalyst. The numerical results are compared with experimental data and good agreement is observed. Effects of the design variables, which include the inlet velocity, methane/oxygen ratio, catalytic wall temperature, and catalyst loading on the cost functions representing methane conversion and hydrogen production, are numerically investigated. The sensitivity analysis for the reactor is performed using three different approaches: finite difference, direct differentiation and an adjoint method. Two gradient-based design optimization algorithms are utilized to improve the reactor performance. 1

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Numerical simulation of a structured catalytic methane reformer by DUO: The new computational interface for OpenFOAM® and DETCHEM™

Cited by 35 publications

References 28 publications

Investigating dry reforming of methane with spatial reactor profiles and particle‐resolved CFD simulations

Investigating dry reforming of methane with spatial reactor profiles and particle‐resolved CFD simulations

CFD Evaluation of In Situ Probe Techniques for Catalytic Honeycomb Monoliths

Computational optimization and sensitivity analysis of fuel reformer

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