Pore Structure of Imogolite Computer Models

• Published in: Langmuir 1996-09, Vol.12 (18), p.4463-4468
• Main Authors: Pohl, Phillip I, Faulon, Jean-Loup, Smith, Douglas M
• Format: Article
• Language: English
• Subjects: Chemistry; Colloidal state and disperse state; Exact sciences and technology; General and physical chemistry; Porous materials
• ISSN: 0743-7463; 1520-5827
• DOI: 10.1021/la9600715

This study analyzes computer models of the microporous material imogolite. The purpose of this work is to validate computational methods developed for extracting pore size, pore volume, and surface area measurement of molecular level computer models. We accomplished this by comparing model properties with experimental data derived from N2 adsorption isotherms and by simulating CH4 and N2 adsorption and He/SF6 diffusion. Pore volume and pore size are easily determined and fit experimental data within reason for validation purposes. Surface area calculations are at first greater than those determined experimentally. Correcting for the curvature of the pore enables duplication of experimental data within the combined error of both methods. Simulations of adsorption and diffusion fit available experimental results reasonably well and along with previous conclusions allow identification of the most probable model structures. The computer-based method studied should be adequate for analyzing other silicate models such as sol−gel derived microporous membranes, aerogels, and zeolites.