Sample simulation files underlying the publication: "Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model"

Sample simulation files for "Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model". Please read the README file for more information, and refer to the main manuscript for more details.<br>The file Dataset-Reaction_equilibrium_distribution_of_hydroisomerization_of_C7_and_C8_isomers.xlsx contains data for the gas phase distribution of C7 and C8 isomers at reaction equilibrium for MTW, MRE, FAU, MEL, BEA, MFI, ITQ-29 zeolites at 400 K, 500 K, 600 K, and 700 K. Additionally, the Henry coefficients, gas phase selectivity, adsorbed phase selectivity data at infinite dilution, the pure component fugacity coefficients, and the gas phase distribution at finite loadings for these isomers are included in this file. The nomenclature for all of these isomers is listed in the worksheet Intro of this file.

本文件为《基于反应平衡模型理解加氢异构化的形状选择性效应》（Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model）的配套模拟样本文件。如需获取更多信息，请参阅README文件；详细研究背景请参见主文稿。文件Dataset-Reaction_equilibrium_distribution_of_hydroisomerization_of_C7_and_C8_isomers.xlsx包含MTW、MRE、FAU、MEL、BEA、MFI、ITQ-29沸石在400 K、500 K、600 K与700 K下，C7与C8异构体反应平衡时的气相分布数据。此外，该文件还收录了上述异构体的亨利系数（Henry coefficients）、无限稀释条件下的气相选择性与吸附相选择性数据、纯组分逸度系数（fugacity coefficients），以及有限负载量下的气相分布数据。所有上述异构体的命名规则均列于该文件的Intro工作表中。