Laboratory of Molecular Simulation, Institut des Sciences et Ingeénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL) , Rue de l'Industrie 17, CH-1951 Sion, Valais, Switzerland.
Department of Chemical and Biomolecular Engineering, University of California , Berkeley, California 94760, United States.
Langmuir. 2017 Dec 26;33(51):14529-14538. doi: 10.1021/acs.langmuir.7b01682. Epub 2017 Jul 10.
Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accuracy and the discrepancies between the different computational methods which are commonly used for this purpose, i.e, geometric, helium, and probe center pore volumes, by studying a database of more than 5000 frameworks. We developed a new technique to fully characterize the internal void of a microporous material and to compute the probe-accessible and -occupiable pore volume. We show that, unlike the other definitions of pore volume, the occupiable pore volume can be directly related to the experimentally measured pore volumes from nitrogen isotherms.
孔体积是微孔晶体特性描述的主要性质之一。它是可实验测量的，也可以通过多种计算技术从精修的晶胞中获得。在这项工作中，我们评估了常用于此目的的不同计算方法（即几何方法、氦气方法和探针中心孔体积方法）之间的准确性和差异，研究了一个包含 5000 多个骨架的数据库。我们开发了一种新技术，可全面描述微孔材料的内部空隙，并计算探针可及和可占据的孔体积。我们表明，与其他孔体积定义不同，可占据孔体积可直接与从氮气等温线上测量的实验孔体积相关联。
