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Title: Computer simulations of benzene in faujasite-type zeolites

Abstract

The exact nature of the cation-benzene ring interaction is not yet known. In order to remedy this, energy minimization and Monte Carlo methods were used to probe the location and energetics of benzene in sodium zeolite-X and -Y. Sorption energies for the six-ring binding site in each of the zeolite models with the two forcefields (cff91 and cvff) are tabulated as function of Si/Al ratio. Both forcefields predict similar binding sites for each system; however, the final energies are sensitive to form and parameterization of the forcefield. Further work is needed to refine the forcefield for zeolite-sorbate interactions. 5 figs, 21 refs, 2 tabs.

Authors:
;  [1];  [2]; ;  [3]
  1. California Univ., Santa Barbara, CA (United States). Dept. of Materials
  2. Los Alamos National Lab., NM (United States)
  3. Biosym Technologies Inc., San Diego, CA (United States)
Publication Date:
Research Org.:
Los Alamos National Lab., NM (United States)
Sponsoring Org.:
USDOE, Washington, DC (United States); Science and Engineering Research Council, Swindon (United Kingdom); National Science Foundation, Washington, DC (United States)
OSTI Identifier:
10129274
Report Number(s):
LA-UR-94-491; CONF-940744-2
ON: DE94007533; CNN: Grant DMR-9123048
DOE Contract Number:  
W-7405-ENG-36
Resource Type:
Conference
Resource Relation:
Conference: 10. international zeolite conference,Garmish-Partenkirchen (Germany),17-22 Jul 1994; Other Information: PBD: [1994]
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; BENZENE; ADSORPTION; ZEOLITES; SORPTIVE PROPERTIES; FAUJASITE; COMPUTERIZED SIMULATION; CONCENTRATION RATIO; SILICON; ALUMINIUM; 400201; 360606; CHEMICAL AND PHYSICOCHEMICAL PROPERTIES; PHYSICAL PROPERTIES

Citation Formats

Henson, N.J., Cheetham, A.K., Redondo, A., Levine, S.M., and Newsam, J.M. Computer simulations of benzene in faujasite-type zeolites. United States: N. p., 1994. Web.
Henson, N.J., Cheetham, A.K., Redondo, A., Levine, S.M., & Newsam, J.M. Computer simulations of benzene in faujasite-type zeolites. United States.
Henson, N.J., Cheetham, A.K., Redondo, A., Levine, S.M., and Newsam, J.M. Tue . "Computer simulations of benzene in faujasite-type zeolites". United States. https://www.osti.gov/servlets/purl/10129274.
@article{osti_10129274,
title = {Computer simulations of benzene in faujasite-type zeolites},
author = {Henson, N.J. and Cheetham, A.K. and Redondo, A. and Levine, S.M. and Newsam, J.M.},
abstractNote = {The exact nature of the cation-benzene ring interaction is not yet known. In order to remedy this, energy minimization and Monte Carlo methods were used to probe the location and energetics of benzene in sodium zeolite-X and -Y. Sorption energies for the six-ring binding site in each of the zeolite models with the two forcefields (cff91 and cvff) are tabulated as function of Si/Al ratio. Both forcefields predict similar binding sites for each system; however, the final energies are sensitive to form and parameterization of the forcefield. Further work is needed to refine the forcefield for zeolite-sorbate interactions. 5 figs, 21 refs, 2 tabs.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {1994},
month = {3}
}

Conference:
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