Data for Doctoral thesis'Towards realistic large-scale simulations of fixed bed chemical reactors: Bridging the gap between discrete element and porous media computational fluid dynamics models'

Data submitted for doctoral thesis 1) filename: Chapter_3_Fig_Data -> Excel file, with the data for Figure A.10 presented in Appendix C 2) Chapter_4_Fig_Data -> Excel file, data for all figures in Chapter 4 of the thesis. 3) Chapter_5_Fig_Data -> Excel file, data for all figures in Chapter 5 of the thesis. 4) 5S_beds_analysis_Avizo_method -> Excel file, containing all data of the 5S 100-300, 300-500, and 500-700 particles. 5) Bed_Characteristics_Avizo_method_v4 -> Excel file, containing all data of the 1S 100-300, 300-500, and 500-700 particles. 6) Chapter_6_Fig_Data -> Excel file, kinetic data derivation for the Ethanol dehydration reaction used in Chapter 6, shown in Appendix B7. 7) Profiles_Comparison_DEM_SR -> Excel file, containing all data for the radial profiles of all parameters of Chapter 6, for all three DEM, PM, and SR models. 8) Parallel_Profiles_Comparison_DEM_SR -> Excel file, containing all data for the axial profiles of all parameters of Chapter 6, for all three DEM, PM, and SR models. 9) Parametric_Studies -> Excel file, containing all data for the parametric studies related to Chapter 6, i.e., mesh independency study (Sheet "Mesh"), intraparticle porosity (Sheet "Porosity"), temperature (Sheet "Temperature" and "Bed-Temperature" for the 1- and 27-particle cases, respectively), WHSV (Sheet "WHSV" and "Bed - WHSV" for the 1- and 27-particle cases, respectively), and exothermicity (Sheet "Exothermicity"). 10) Comp_time_Complete -> Excel file, data for the computational resources of all cases of Chapter 6, i.e., Table 6.2, Figure 6.30, and section F.9 11) Final_cases_DEM_vs_SR -> PowerPoint presentation containing all contour plots of figure 6 Associated publications: The data of Chapter 4 has been published in the paper: DOI: 10.1039/D0FD00136H The data of Chapter 5 has been published in the paper: DOI: 10.1016/j.apt.2022.103932 Contributors for data collection: 1) Matthew E. Potter, Orchid ID: 0000-0001-9849-3306, for help with the 5S catalytic beds of Chapter 5 2) Katy Rankin, Orchid ID: 0000-0002-8458-1038, for doing the Computed Tomography (CT) scans of the catalytic beds of Chapter 5.本数据集为博士学位论文提交配套数据，具体如下： 1) 文件名：Chapter_3_Fig_Data → Excel文件，包含附录C中图A.10的原始绘图数据 2) Chapter_4_Fig_Data → Excel文件，包含论文第4章所有配图的原始数据 3) Chapter_5_Fig_Data → Excel文件，包含论文第5章所有配图的原始数据 4) 5S_beds_analysis_Avizo_method → Excel文件，包含采用Avizo分析法（Avizo method）得到的5S催化床100~300μm、300~500μm及500~700μm粒径区间颗粒的全部实验数据 5) Bed_Characteristics_Avizo_method_v4 → Excel文件，包含采用Avizo分析法（Avizo method）得到的1S催化床100~300μm、300~500μm及500~700μm粒径区间颗粒的全部特征数据 6) Chapter_6_Fig_Data → Excel文件，包含第6章所用乙醇脱水反应的动力学数据推导结果，详见附录B7 7) Profiles_Comparison_DEM_SR → Excel文件，包含第6章所有参数的径向分布曲线原始数据，覆盖DEM、PM及SR三种模型 8) Parallel_Profiles_Comparison_DEM_SR → Excel文件，包含第6章所有参数的轴向分布曲线原始数据，覆盖DEM、PM及SR三种模型 9) Parametric_Studies → Excel文件，包含第6章相关参数敏感性研究的全部数据，具体包括：网格独立性验证（工作表"Mesh"）、颗粒内孔隙率（工作表"Porosity"）、温度（工作表"Temperature"对应1颗粒体系，"Bed-Temperature"对应27颗粒体系）、重量时空速度（Weight Hourly Space Velocity, WHSV）（工作表"WHSV"对应1颗粒体系，"Bed - WHSV"对应27颗粒体系）以及反应放热性（工作表"Exothermicity"） 10) Comp_time_Complete → Excel文件，包含第6章所有算例的计算资源消耗数据，对应表6.2、图6.30及附录F.9章节内容 11) Final_cases_DEM_vs_SR → PowerPoint演示文稿，包含第6章所有配图的等值线云图 关联出版物： - 第4章数据已发表于论文：DOI: 10.1039/D0FD00136H - 第5章数据已发表于论文：DOI: 10.1016/j.apt.2022.103932 数据收集贡献者： 1) Matthew E. Potter，ORCID（Open Researcher and Contributor ID）编号：0000-0001-9849-3306，协助完成第5章5S催化床相关实验工作 2) Katy Rankin，ORCID（Open Researcher and Contributor ID）编号：0000-0002-8458-1038，负责完成第5章催化床的计算机断层扫描（Computed Tomography, CT）实验