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Molecular orbital calculations for modeling acetate-aluminosilicate adsorption and dissolution reaction

Kubicki, J. D. and Blake, G. A. and Apitz, S. E. (1997) Molecular orbital calculations for modeling acetate-aluminosilicate adsorption and dissolution reaction. Geochimica et Cosmochimica Acta, 61 (5). pp. 1031-1046. ISSN 0016-7037. http://resolver.caltech.edu/CaltechAUTHORS:20120912-103855537

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Abstract

Possible molecular configurations of acetic acid and acetate adsorbed onto aluminosilicate minerals are examined. Molecular orbital calculations were performed on molecules and dimers that are intended to mimic inner sphere and outer sphere adsorption complexes on mineral surfaces. The results predict the structure, energetics, and vibrational spectra of the acetic acid and acetate bonded to aluminosilicate groups. The most likely surface complexes are determined by reaction energetics and comparison of theoretical to experimental vibrational spectra. In addition, a reaction pathway of Si-0-AI cleavage by acetic acid and chemisorption of acetate with tetrahedral Al^(3+) is predicted. An activation energy for this reaction is estimated from constrained energy minimizations of the reactants along a reaction pathway.


Item Type:Article
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http://dx.doi.org/10.1016/S0016-7037(96)00399-7DOIUNSPECIFIED
http://www.sciencedirect.com/science/article/pii/S0016703796003997PublisherUNSPECIFIED
Additional Information:© 1997 Elsevier Science Ltd. Received November 6, 1995; accepted in revised form November 21, 1996. The authors appreciate the thorough and helpful reviews of Neal Skipper and two anonymous reviewers. We also thank Lynette M. Schroeter for collecting infrared spectra of acetic acid and acetate in solution and adsorbed onto quartz and albite. JDK acknowledges the National Research Council Research Associateship program. SEA and JDK acknowledge the financial support of ONT and ONR. GAB acknowledges NSF Grant EAR-9316432. Computer resources were supplied by the Jet Propulsion Laboratory, Pasadena CA, and this work was supported in part by grants HPC time from the DoD HPC Centers CEWES on the Cray C-90 and NCCOSC on the Convex Exemplar. Editorial handling: G. Sposito
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Funding AgencyGrant Number
ONTUNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
NSFEAR-9316432
HPCUNSPECIFIED
DoD/HPC centers UNSPECIFIED
NCCOSC UNSPECIFIED
Record Number:CaltechAUTHORS:20120912-103855537
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120912-103855537
Official Citation:J.D. Kubicki, G.A. Blake, S.E. Apitz, Molecular orbital calculations for modeling acetate-aluminosilicate adsorption and dissolution reactions, Geochimica et Cosmochimica Acta, Volume 61, Issue 5, March 1997, Pages 1031-1046, ISSN 0016-7037, 10.1016/S0016-7037(96)00399-7. (http://www.sciencedirect.com/science/article/pii/S0016703796003997)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:34021
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:12 Sep 2012 18:15
Last Modified:12 Sep 2012 18:15

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