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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. 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
  3. Computational study of the bubbling-to-slugging transition in a laboratory-scale fluidized bed

    Here, we report results from a computational study of the transition from bubbling to slugging in a laboratory-scale fluidized-bed reactor with Geldart Group B glass particles. For simulating the three-dimensional fluidized-bed hydrodynamics, we employ MFiX, a widely studied multi-phase flow simulation tool, that uses a two-fluid Eulerian-Eulerian approximation of the particle and gas dynamics over a range of gas flows. We also utilize a previously published algorithm to generate bubble statistics that can be correlated with pressure fluctuations to reveal previously unreported details about the stages through which the hydrodynamics progress during the bubbling-to-slugging transition. We expect this new informationmore » will lead to improved approaches for on-line reactor diagnostics, as well as new approaches for validating the results of computational fluidized-bed simulations with experimental measurements.« less

    The fuel economy and emissions of both conventional and hybrid buses equipped with emissions aftertreatment were evaluated via computational simulation for six representative city bus drive cycles. Both series and parallel configurations for the hybrid case were studied. The simulation results indicate that series hybrid buses have the greatest overall advantage in fuel economy. The series and parallel hybrid buses were predicted to produce similar CO and HC tailpipe emissions but were also predicted to have reduced NOx tailpipe emissions compared to the conventional bus in higher speed cycles. For the New York bus cycle (NYBC), which has the lowestmore » average speed among the cycles evaluated, the series bus tailpipe emissions were somewhat higher than they were for the conventional bus, while the parallel hybrid bus had significantly lower tailpipe emissions. All three bus powertrains were found to require periodic active DPF regeneration to maintain PM control. Plug-in operation of series hybrid buses appears to offer significant fuel economy benefits and is easily employed due to the relatively large battery capacity that is typical of the series hybrid configuration.« less
  5. Application of High Performance Computing for Simulating the Unstable Dynamics of Dilute Spark-Ignited Combustion

    In collaboration with a major automotive manufacturer, we are using computational simulations of in-cylinder combustion to understand the multi-scale nonlinear physics of the dilute stability limit. Because some key features of dilute combustion can take thousands of successive cycles to develop, the computation time involved in using complex models to simulate these effects has limited industrys ability to exploit simulations in optimizing advanced engines. We describe a novel approach for utilizing parallel computations to reveal long-timescale features of dilute combustion without the need to simulate many successive engine cycles in series. Our approach relies on carefully guided, concurrent, single-cycle simulationsmore » to create metamodels that preserve the long-timescale features of interest. We use a simplified combustion model to develop and demonstrate our strategy for adaptively guiding the concurrent simulations to generate metamodels. We next will implement this strategy with higher-fidelity, multi-scale combustion models on large computing facilities to generate more refined metamodels. The refined metamodels can then be used to accelerate engine development because of their efficiency. Similar approaches might also be used for rapidly exploring the dynamics of other complex multi-scale systems that evolve with serial dependency on time.« less
  6. Light-Duty Drive Cycle Simulations of Diesel Engine-Out Exhaust Properties for an RCCI-Enabled Vehicle

    In-cylinder blending of gasoline and diesel fuels to achieve low-temperature reactivity controlled compression ignition (RCCI) can reduce NOx and PM emissions while maintaining or improving brake thermal efficiency compared to conventional diesel combustion (CDC). Moreover, the dual-fueling RCCI is able to achieve these benefits by tailoring combustion reactivity over a wider range of engine operation than is possible with a single fuel. However, the currently demonstrated range of stable RCCI combustion just covers a portion of the engine speed-load range required in several light-duty drive cycles. This means that engines must switch from RCCI to CDC when speed and loadmore » fall outside of the stable RCCI range. In this study we investigated the impact of RCCI as it has recently been demonstrated on practical engine-out exhaust temperature and emissions by simulating a multi-mode RCCI-enabled vehicle operating over two urban and two highway driving cycles. To implement our simulations, we employed experimental engine maps for a multi-mode RCCI/CDC engine combined with a standard mid-size, automatic transmission, passenger vehicle in the Autonomie vehicle simulation platform. Our results include both detailed transient and cycle-averaged engine exhaust temperature and emissions for each case, and we note the potential implications of the modified exhaust properties on catalytic emissions control and utilization of waste heat recovery on future RCCI-enabled vehicles.« less
  7. Comparative urban drive cycle simulations of light-duty hybrid vehicles with gasoline or diesel engines and emissions controls

    Electric hybridization is a very effective approach for reducing fuel consumption in light-duty vehicles. Lean combustion engines (including diesels) have also been shown to be significantly more fuel efficient than stoichiometric gasoline engines. Ideally, the combination of these two technologies would result in even more fuel efficient vehicles. However, one major barrier to achieving this goal is the implementation of lean-exhaust aftertreatment that can meet increasingly stringent emissions regulations without heavily penalizing fuel efficiency. We summarize results from comparative simulations of hybrid electric vehicles with either stoichiometric gasoline or diesel engines that include state-of-the-art aftertreatment emissions controls for both stoichiometricmore » and lean exhaust. Fuel consumption and emissions for comparable gasoline and diesel light-duty hybrid electric vehicles were compared over a standard urban drive cycle and potential benefits for utilizing diesel hybrids were identified. Technical barriers and opportunities for improving the efficiency of diesel hybrids were identified.« less

    We compare the fuel consumption and greenhouse gas emissions of natural gas and diesel heavy-duty (HD) class 8 trucks under consistent simulated drive cycle conditions. Our study included both conventional and hybrid HD trucks operating with either natural gas or diesel engines, and we compare the resulting simulated fuel efficiencies, fuel costs, and payback periods. While trucks powered by natural gas engines have lower fuel economy, their CO2 emissions and costs are lower than comparable diesel trucks. Both diesel and natural gas powered hybrid trucks have significantly improved fuel economy, reasonable cost savings and payback time, and lower CO2 emissionsmore » under city driving conditions. However, under freeway-dominant driving conditions, the overall benefits of hybridization are considerably less. Based on payback period alone, non-hybrid natural gas trucks appear to be the most economic option for both urban and freeway driving environments.« less
  9. Cold-Start Emissions Control in Hybrid Vehicles Equipped with a Passive Hydrocarbon and NOx Adsorber

    We presents a study of the potential for using low-cost sorbent materials (i.e. Ag-Beta-zeolite and Fe-Mn-Zr transition metal oxides) to temporally trap hydrocarbons (HCs) and nitrogen oxides (NOx) emissions during cold-start periods in HEVs and PHEVs over transient driving cycles. The adsorption behavior of the candidate sorbent materials was characterized in our laboratory flow reactor experiments. The parameters were then used to develop a one-dimensional, transient device model which has been implemented in the Powertrain Systems Analysis Toolkit (PSAT) to simulate a passive HC and NOx absorber device. The results show that such an absorber can substantially reduce HC andmore » NOx emissions by storing them when the 3-way catalyst is too cool to function and re-releasing them when the exhaust temperature rises. These improved emission controls do not involve any penalty in fuel consumption or require any change in engine operation. The cost of these sorbent materials is also much less than conventional 3-way catalysts.« less
  10. Simulation of catalytic oxidation and selective catalytic NOx reduction in lean-exhaust hybrid vehicles

    We utilize physically-based models for diesel exhaust catalytic oxidation and urea-based selective catalytic NOx reduction to study their impact on drive cycle performance of hypothetical light-duty diesel powered hybrid vehicles. The models have been implemented as highly flexible SIMULINK block modules that can be used to study multiple engine-aftertreatment system configurations. The parameters of the NOx reduction model have been adjusted to reflect the characteristics of Cu-zeolite catalysts, which are of widespread current interest. We demonstrate application of these models using the Powertrain System Analysis Toolkit (PSAT) software for vehicle simulations, along with a previously published methodology that accounts formore » emissions and temperature transients in the engine exhaust. Our results illustrate the potential impact of DOC and SCR interactions for lean hybrid electric and plug-in hybrid electric vehicles.« less

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