Multiscale modelling of heterogeneously catalysed transesterification reaction process: an overview
Multiscale modelling of heterogeneously catalysed transesterification reaction process: an overview
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DOI：
10.1039/c2ra23371a
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发表时间：
2013-04
期刊：
影响因子：
3.9
通讯作者：
Thomas Davison;Chinedu Okoli;K. Wilson;A. Lee;A. Harvey;J. Woodford;J. Sadhukhan
中科院分区：
文献类型：
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作者：
Thomas Davison;Chinedu Okoli;K. Wilson;A. Lee;A. Harvey;J. Woodford;J. Sadhukhan
随着世界各国努力减少碳足迹，寻找可行的石油衍生燃料替代品，生物柴油正迅速成为关键的运输燃料之一。该领域的研究目前集中在更有效地生产生物柴油的方法上，最有前途的研究途径是利用多相催化。本文提出了一个动力学框架和扩散运输模型的多相催化酯交换转化成脂肪酸甲酯（FAMEs），揭示了在MgO催化剂存在下的三丁酸酯酯交换模型系统。特别是，本文对多组分扩散计算提出了建议，如使用Wilke和Chang相关法从无限稀释扩散系数中计算扩散系数和摩尔通量，使用以甲醇吸附为速率决定步骤的Eley-Rideal动力学机制进行本征反应动力学研究，以及在催化多孔反应器和本体反应器尺度之间进行多尺度反应扩散过程模拟。
Biodiesel is fast becoming one of the key transport fuels as the world endeavours to reduce its carbon footprint and find viable alternatives to oil derived fuels. Research in the field is currently focusing on more efficient ways to produce biodiesel, with the most promising avenue of research looking into the use of heterogeneous catalysis. This article presents a framework for kinetic reaction and diffusive transport modelling of the heterogeneously catalysed transesterification of triglycerides into fatty acid methyl esters (FAMEs), unveiled by a model system of tributyrin transesterification in the presence of MgO catalysts. In particular, the paper makes recommendations on multicomponent diffusion calculations such as the diffusion coefficients and molar fluxes from infinite dilution diffusion coefficients using the Wilke and Chang correlation, intrinsic reaction kinetic studies using the Eley–Rideal kinetic mechanism with methanol adsorption as the rate determining steps and multiscale reaction-diffusion process simulation between catalytic porous and bulk reactor scales.