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  1. Chemics-Reactors: A Preliminary Python Program for Implementing Network Models of Multiphase Reactors

    We discuss the design and implementation of a preliminary software package written in Python 3 that is intended to represent complex multiphase reactors as networks of ideal continuous stirred tank reactors. This software also implements statistical design of experiments, uncertainty quantification, and global sensitivity analysis. These advanced features can provide important qualitative and quantitative insights into the effect of operating conditions and model parameters on predicted reactor performance. We demonstrate the utility of the program by modeling the vapor phase catalytic upgrading of bio-oil in a bubbling fluidized bed reactor.
  2. Low-Order Modeling of Internal Heat Transfer in Biomass Particle Pyrolysis

    We present a computationally efficient, one-dimensional simulation methodology for biomass particle heating under conditions typical of fast pyrolysis. Our methodology is based on identifying the rate limiting geometric and structural factors for conductive heat transport in biomass particle models with realistic morphology to develop low-order approximations that behave appropriately. Comparisons of transient temperature trends predicted by our one-dimensional method with three-dimensional simulations of woody biomass particles reveal good agreement, if the appropriate equivalent spherical diameter and bulk thermal properties are used. We conclude that, for particle sizes and heating regimes typical of fast pyrolysis, it is possible to simulate biomassmore » particle heating with reasonable accuracy and minimal computational overhead, even when variable size, aspherical shape, anisotropic conductivity, and complex, species-specific internal pore geometry are incorporated.« less
  3. Integrated Particle- and Reactor-Scale Simulation of Pine Pyrolysis in a Fluidized Bed

    We report results from a multiscale computational modeling study of biomass fast pyrolysis in an experimental laboratory reactor that combined the hydrodynamics predicted by a two-fluid model (TFM) with predictions from a finite element model (FEM) of heat and mass transfer and chemical reactions within biomass particles. The experimental pyrolyzer consisted of a 2-inch (5.1 cm)-diameter bubbling fluidized bed reactor (FBR) fed with milled pine pellets. The predicted FBR hydrodynamics included estimates of the residence times that the gas and biomass particles spend in the reactor before they exit. A single-particle FEM model was constructed based on geometry and heatmore » transfer properties determined from optical and X-ray Computed Tomography (XCT) measurements of wood and char particles collected from the experimental FBR, along with previously proposed pyrolysis reaction kinetics. Taken together, the combined TFM and FEM simulation results predicted net bio-oil yields at the reactor exit that agree well with experimental observations, without any arbitrary fitting parameters. The combined computational models also provided practical information about the most important reactor and feedstock parameters.« less
  4. Simulating Biomass Fast Pyrolysis at the Single Particle Scale

    Simulating fast pyrolysis at the scale of single particles allows for the investigation of the impacts of feedstock-specific parameters such as particle size, shape, and species of origin. For this reason particle-scale modeling has emerged as an important tool for understanding how variations in feedstock properties affect the outcomes of pyrolysis processes. The origins of feedstock properties are largely dictated by the composition and hierarchical structure of biomass, from the microstructural porosity to the external morphology of milled particles. These properties may be accounted for in simulations of fast pyrolysis by several different computational approaches depending on the level ofmore » structural and chemical complexity included in the model. The predictive utility of particle-scale simulations of fast pyrolysis can still be enhanced substantially by advancements in several areas. Most notably, considerable progress would be facilitated by the development of pyrolysis kinetic schemes that are decoupled from transport phenomena, predict product evolution from whole-biomass with increased chemical speciation, and are still tractable with present-day computational resources.« less
  5. Low-order modeling of internal heat transfer in biomass particle pyrolysis

    We present a computationally efficient, one-dimensional simulation methodology for biomass particle heating under conditions typical of fast pyrolysis. Our methodology is based on identifying the rate limiting geometric and structural factors for conductive heat transport in biomass particle models with realistic morphology to develop low-order approximations that behave appropriately. Comparisons of transient temperature trends predicted by our one-dimensional method with three-dimensional simulations of woody biomass particles reveal good agreement, if the appropriate equivalent spherical diameter and bulk thermal properties are used. Here, we conclude that, for particle sizes and heating regimes typical of fast pyrolysis, it is possible to simulatemore » biomass particle heating with reasonable accuracy and minimal computational overhead, even when variable size, aspherical shape, anisotropic conductivity, and complex, species-specific internal pore geometry are incorporated.« less
  6. Coupling DAEM and CFD for simulating biomass fast pyrolysis in fluidized beds

    We report results from computational simulations of an experimental, lab-scale bubbling bed biomass pyrolysis reactor that include a distributed activation energy model (DAEM) for the kinetics. In this study, we utilized multiphase computational fluid dynamics (CFD) to account for the turbulent hydrodynamics, and this was combined with the DAEM kinetics in a multi-component, multi-step reaction network. Our results indicate that it is possible to numerically integrate the coupled CFD–DAEM system without significantly increasing computational overhead. It is also clear, however, that reactor operating conditions, reaction kinetics, and multiphase flow dynamics all have major impacts on the pyrolysis products exiting themore » reactor. We find that, with the same pre-exponential factors and mean activation energies, inclusion of distributed activation energies in the kinetics can shift the predicted average value of the exit vapor-phase tar flux and its statistical distribution, compared to single-valued activation-energy kinetics. Perhaps the most interesting observed trend is that increasing the diversity of the DAEM activation energies appears to increase the mean tar yield, all else being equal. As a result, these findings imply that accurate resolution of the reaction activation energy distributions will be important for optimizing biomass pyrolysis processes.« less
  7. System Modeling of ORNL s 20 MW(t) Wood-fired Gasifying Boiler

    We present an overview of the new 20 MW(t) wood-fired steam plant currently under construction by Johnson Controls, Inc. at the Oak Ridge National Laboratory in Tennessee. The new plant will utilize a low-temperature air-blown gasifier system developed by the Nexterra Systems Corporation to generate low-heating value syngas (producer gas), which will then be burned in a staged combustion chamber to produce heat for the boiler. This is considered a showcase project for demonstrating the benefits of clean, bio-based energy, and thus there is considerable interest in monitoring and modeling the energy efficiency and environmental footprint of this technology relativemore » to conventional steam generation with petroleum-based fuels. In preparation for system startup in 2012, we are developing steady-state and dynamic models of the major process components, including the gasifiers and combustor. These tools are intended to assist in tracking and optimizing system performance and for carrying out future conceptual studies of process changes that might improve the overall energy efficiency and sustainability. In this paper we describe the status of our steady-state gasifier and combustor models and illustrate preliminary results from limited parametric studies.« less
  8. Biomass particle models with realistic morphology and resolved microstructure for simulations of intraparticle transport phenomena

    Biomass exhibits a complex microstructure of directional pores that impact how heat and mass are transferred within biomass particles during conversion processes. However, models of biomass particles used in simulations of conversion processes typically employ oversimplified geometries such as spheres and cylinders and neglect intraparticle microstructure. In this study, we develop 3D models of biomass particles with size, morphology, and microstructure based on parameters obtained from quantitative image analysis. We obtain measurements of particle size and morphology by analyzing large ensembles of particles that result from typical size reduction methods, and we delineate several representative size classes. Microstructural parameters, includingmore » cell wall thickness and cell lumen dimensions, are measured directly from micrographs of sectioned biomass. A general constructive solid geometry algorithm is presented that produces models of biomass particles based on these measurements. Next, we employ the parameters obtained from image analysis to construct models of three different particle size classes from two different feedstocks representing a hardwood poplar species ( Populus tremuloides, quaking aspen) and a softwood pine ( Pinus taeda, loblolly pine). Finally, we demonstrate the utility of the models and the effects explicit microstructure by performing finite-element simulations of intraparticle heat and mass transfer, and the results are compared to similar simulations using traditional simplified geometries. In conclusion, we show how the behavior of particle models with more realistic morphology and explicit microstructure departs from that of spherical models in simulations of transport phenomena and that species-dependent differences in microstructure impact simulation results in some cases.« less

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