Sharma Shrinjay, Baur Richard, Rigutto Marcello, Zuidema Erik, Agarwal Umang, Calero Sofia, Dubbeldam David, Vlugt Thijs J H
Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft, The Netherlands.
Shell Global Solutions International B.V., Grasweg 39, 1031 HW Amsterdam, The Netherlands.
Entropy (Basel). 2024 Dec 21;26(12):1120. doi: 10.3390/e26121120.
Entropies for alkane isomers longer than C are computed using our recently developed linear regression model for thermochemical properties which is based on second-order group contributions. The computed entropies show excellent agreement with experimental data and data from Scott's tables which are obtained from a statistical mechanics-based correlation. Entropy production and heat input are calculated for the hydroisomerization of C isomers in various zeolites (FAU-, ITQ-29-, BEA-, MEL-, MFI-, MTW-, and MRE-types) at 500 K at chemical equilibrium. Small variations in these properties are observed because of the differences in reaction equilibrium distributions for these zeolites. The effect of chain length on heat input and entropy production is also studied for the hydroisomerization of C, C, C, and C isomers in MTW-type zeolite at 500 K. For longer chains, both heat input and entropy production increase. Enthalpies and absolute entropies of C hydroisomerization reaction products in MTW-type zeolite increase with higher temperatures. These findings highlight the accuracy of our linear regression model in computing entropies for alkanes and provide insight for designing and optimizing zeolite-catalyzed hydroisomerization processes.
对于碳原子数多于C的烷烃异构体，其熵值是使用我们最近开发的基于二阶基团贡献的热化学性质线性回归模型来计算的。计算得到的熵值与实验数据以及来自斯科特表格的数据（这些数据是通过基于统计力学的相关性获得的）显示出极好的一致性。在500K的化学平衡条件下，计算了各种沸石（FAU型、ITQ - 29型、BEA型、MEL型、MFI型、MTW型和MRE型）中C异构体加氢异构化反应的熵产生和热输入。由于这些沸石反应平衡分布的差异，观察到这些性质存在微小变化。还研究了在500K下MTW型沸石中C、C、C和C异构体加氢异构化反应中链长对热输入和熵产生的影响。对于较长的链，热输入和熵产生都会增加。MTW型沸石中C加氢异构化反应产物的焓和绝对熵随温度升高而增加。这些发现突出了我们的线性回归模型在计算烷烃熵方面的准确性，并为设计和优化沸石催化的加氢异构化过程提供了见解。
