Chemical reaction kinetics enable predictive scaling studies and process sensitivity analyses that can substantially accelerate commercial deployment of new catalytic transformation technologies. The absence of suitable kinetic parameters for catalytic fast pyrolysis (CFP) of biomass feedstocks has precluded such de-risking simulation activities. In this work we consider ex situ CFP using a Pt/TiO₂ catalyst in a packed bed vapor phase upgrading reactor (VPU) with co-fed H₂. We develop a multiscale simulation framework to de-couple apparent kinetics from both intraparticle and reactor-scale transport phenomena. The transport model is integrated with a kinetic scheme that predicts (1) lumped yields of product partially deoxygenated compounds, hydrocarbons, light gases, water, and coke, as well as (2) active site concentration and deactivation of the catalyst. We employ recent advancements in mathematical treatments of cascading reaction systems in the context of an axial-dispersion packed bed reactor model to achieve a rapidly-solving simulation framework that is amenable to iterative regression for kinetic parameter extraction. Results demonstrate accurate predictions of CFP yields within 5% for a variety of conditions, including different reaction times, Pt loadings, and variations in feedstock attributes.

中文翻译：

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PtTiO2上的热解蒸气的非原位升级：通过分层传输模型提取表观动力学

化学反应动力学可以进行预测性结垢研究和过程敏感性分析，从而可以大大加速新催化转化技术的商业应用。对于生物质原料的催化快速热解（CFP）缺乏合适的动力学参数，已经排除了这种降低风险的模拟活动。在这项工作中，我们考虑易地使用的Pt / CFP的TiO ₂在填充床气相改质反应器（VPU）与催化剂共同进料ħ ₂。我们开发了一种多尺度模拟框架，以将表观动力学与颗粒内和反应堆尺度的运输现象分离。该传输模型与动力学方案集成在一起，该动力学方案可预测（1）部分脱氧的化合物，碳氢化合物，轻质气体，水和焦炭的总收率，以及（2）活性部位的浓度和催化剂的失活。在轴向分散填充床反应器模型的背景下，我们采用了级联反应系统数学处理的最新进展，以实现快速求解的仿真框架，该迭代框架适用于动力学参数提取的迭代回归。结果表明，对于各种条件，包括不同的反应时间，Pt负载量和原料属性的变化，CFP收率的准确预测在5％之内。