Computational studies on the design of synthetic sorbents for selective adsorption of molecules

R. Vetrivel, H. Takaba, M. Katagiri, M. Kubo, A. Miyamoto

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


The contents of the above reports could be summarized to conclude that the computational studies are having a substantial impact on our understanding of synthetic sorbents at present and will have enormous predicting power in the not too distant future. The tactics needed to attack the problems lie in judicial use of different combination of computational techniques. In this chapter, it has only been possible to highlight the studies on a few specific synthetic sorbents. The reader can find a comprehensive survey of the application of computational methods for zeolite studies in the book edited by Catlow[42]. All those methodologies are essentially applicable to any other synthetic sorbents and essentially reminds us that a great deal remains to be done. Future explorations should deal with the elimination of some of the approximations that are often being made, such as semi-empirical QC methods. Particularly with the advent of limitless computing power, more accurate QC and MD calculations will become feasible in the foreseeable future. Thus the computational methods are poised to make a strong impact in the design of sorbents for selective adsorption and separation technology.

Original languageEnglish
Pages (from-to)3-30
Number of pages28
JournalStudies in Surface Science and Catalysis
Publication statusPublished - 1996


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