沉淀法制备催化剂中介尺度行为研究及数理模型建立

项目名称： 沉淀法制备催化剂中介尺度行为研究及数理模型建立

项目编号： No.91534113

项目类型： 重大研究计划

立项/批准年度： 2016

项目学科： 有机化学

项目作者： 李小年

作者单位： 浙江工业大学

项目金额： 79万元

中文摘要： 沉淀法是制备工业催化剂的典型方法。对沉淀法制备催化剂而言，如何在介尺度条件下调控原始晶核或纳米簇体以固液界面为起始点的结晶和团聚过程，以及这两种变化单独或共同作用下所形成的一次、二次粒子间的三维空间结构是其面临的共性科学问题。拟开展项目是以具有重要工业应用背景和战略价值的沉淀铁F-T合成催化剂的制备过程为研究目标，以元胞自动机为数理模型，通过多物理建模与多尺度计算方法来研究由沉淀反应所获得的小尺度晶核或分子簇在介尺度条件下的尺寸和结构变化规律，从而明确沉淀法制备催化剂过程中的“黑箱子”（阐释粒子的介尺度行为－非均匀结构的形成机理及其对催化剂最终结构和性质的影响以及各种控制机制及其相互关系），为沉淀铁F-T合成催化剂的制备提供理论指导。因此，拟开展的研究不仅为优化沉淀铁F-T合成催化剂结构和性质提供了新的方法和途径，而且有利于研究者更全面地理解经典沉淀法制备多相催化材料过程中的结构形成机理。

中文关键词： F-T合成；沉淀法；数理模型；介尺度；沉淀铁催化剂

英文摘要： The precipitation is a conventional method for the preparation of industrial catalyst. During the precipitation, either the aggregation or the crystallization of small sized nuclei and nanoclusters takes place from their solid-liquid interfaces. The resultant primary and secondary particles form the three-dimensional framework, which plays a significantly role on the final catalyst’s texture and crystal properties. How to adjust the above mentioned processes and the relevant 3-D framework is a principal scientific problem for the catalyst prepared by the precipitation method. This proposal will focus on the preparative process of the precipitated iron-based Fischer-Tropsch catalyst. By using the Cellular Automata (CA) as a model as well as the Multiphysical Modeling and Multiscale Computation (MMMC), we will study the variation of the precipitation derived small sized nuclei and nanoclusters under the mesoscopic-scale condition in order to clarify the black-box during the precipitation process (explains the behavior of clusters under the mesoscopic-scale condition including the formation mechanism of non-uniform structure and its influence on the properties of catalyst as well as the control mechanism). The obtained results will provide the theoretical information for the precipitated iron-based catalyst. Therefore, this research will provide a new method to optimize the structure and property of the precipitated iron-based catalyst, and will be useful to understand the formation mechanism of structure of the precipitation method derived catalyst.

英文关键词： Fischer-Tropsch synthesis;Precipitation;Mathematical model ;Mesoscopic-scale;Precipitated iron catalyst