Adsorption of water and alcohols on crystalline and amorphous silica surfaces: A computational study

Christopher R. Field, John M. Stubbs, Mark F. Vitha, J. Ilja Siepmann, Mark R. Schure

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Gibbs Ensemble Monte-Carlo simulations were performed to study the absorption of water and 1-butanol on the (111)-face of β-crystobalite and on a model amorphous silica surface to gain information on the differences in the adsorptive properties of ordered and disordered silica surfaces and to evaluate their contribution to retention in gas-liquid chromatography. Both crystalline and amorphous silica were very favorable substrates for water and 1-butanol and the adsorption led to the formation of multiple hydrogen bonds in all cases. A moderate preference for adsorption on crystobalite was observed. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).

Original languageEnglish (US)
Title of host publicationACS National Meeting Book of Abstracts
Volume227
Edition1
StatePublished - 2004
Event227th ACS National Meeting Abstracts of Papers - Anaheim, CA., United States
Duration: Mar 28 2004Apr 1 2004

Other

Other227th ACS National Meeting Abstracts of Papers
CountryUnited States
CityAnaheim, CA.
Period3/28/044/1/04

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    Field, C. R., Stubbs, J. M., Vitha, M. F., Siepmann, J. I., & Schure, M. R. (2004). Adsorption of water and alcohols on crystalline and amorphous silica surfaces: A computational study. In ACS National Meeting Book of Abstracts (1 ed., Vol. 227)