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

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

Chemistry (Twin Cities)

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English (US)
Title of host publication	ACS National Meeting Book of Abstracts
Volume	227
Edition	1
State	Published - 2004
Event	227th ACS National Meeting Abstracts of Papers - Anaheim, CA., United States Duration: Mar 28 2004 → Apr 1 2004

Other

Other	227th ACS National Meeting Abstracts of Papers
Country/Territory	United States
City	Anaheim, CA.
Period	3/28/04 → 4/1/04

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title = "Adsorption of water and alcohols on crystalline and amorphous silica surfaces: A computational study",

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).",

author = "Field, {Christopher R.} and Stubbs, {John M.} and Vitha, {Mark F.} and Siepmann, {J. Ilja} and Schure, {Mark R.}",

year = "2004",

language = "English (US)",

volume = "227",

booktitle = "ACS National Meeting Book of Abstracts",

edition = "1",

note = "227th ACS National Meeting Abstracts of Papers ; Conference date: 28-03-2004 Through 01-04-2004",

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T1 - Adsorption of water and alcohols on crystalline and amorphous silica surfaces

T2 - 227th ACS National Meeting Abstracts of Papers

AU - Field, Christopher R.

AU - Stubbs, John M.

AU - Vitha, Mark F.

AU - Siepmann, J. Ilja

AU - Schure, Mark R.

PY - 2004

Y1 - 2004

N2 - 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).

AB - 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).

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M3 - Conference contribution

AN - SCOPUS:2442622354

VL - 227

BT - ACS National Meeting Book of Abstracts

Y2 - 28 March 2004 through 1 April 2004

ER -

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

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