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Volumn 26, Issue 2, 2009, Pages 297-304

Computing Adsorbate/Adsorbent Binding Energies and Henry's Law Constants from Molecular Simulations

Author keywords

adsorption; analytical methods; biological treatment processes; chemical organic; drinking water quality; environmental microbiology; gas phase reactions; sorption

Indexed keywords


EID: 77149155458     PISSN: 10928758     EISSN: 15579018     Source Type: Journal    
DOI: 10.1089/ees.2008.0025     Document Type: Article
Times cited : (7)

References (35)
  • 1
    • 85018897211 scopus 로고
    • Toxicological Profile for 1,1-Dichloroethene. (Update). Public Health Service
    • Atlanta, GA
    • Agency for Toxic Substances and Disease Registry (ATSDR). Toxicological Profile for 1,1-Dichloroethene. (Update). Public Health Service, U. S. Department of Health and Human Services, Atlanta, GA. 1994.
    • (1994) U. S. Department of Health and Human Services
  • 6
    • 24044531284 scopus 로고    scopus 로고
    • Water condensation in hydrophobic nanopores.
    • Ed.
    • Desbiens N., Demachy I., and Fuchs A. H. (2005) Water condensation in hydrophobic nanopores. Ang. Chem. Int. Ed. 44 (33), 5310.
    • (2005) Ang. Chem. Int. , vol.44 , Issue.33 , pp. 5310
    • Desbiens, N.1    Demachy, I.2    Fuchs, A.H.3
  • 7
  • 9
    • 0034324853 scopus 로고    scopus 로고
    • Liquid and vapor phase adsorption of chlorinated volatile compounds on hydrophobic molecular sieves
    • Giaya, A., Thompson, R. W., and Denkewicz, R. (2000). Liquid and vapor phase adsorption of chlorinated volatile compounds on hydrophobic molecular sieves. Micropor. Mesopor. Mater. 40, 205–218.
    • (2000) Micropor. Mesopor. Mater. , vol.40 , pp. 205-218
    • Giaya, A.1    Thompson, R.W.2    Denkewicz, R.3
  • 10
    • 0037103794 scopus 로고    scopus 로고
    • Water confined in cylindrical micropores
    • Giaya, A. and Thompson, R. W. (2002). Water confined in cylindrical micropores. J. Chem. Phys. 117, 3464–3475.
    • (2002) J. Chem. Phys. , vol.117 , pp. 3464-3475
    • Giaya, A.1    Thompson, R.W.2
  • 11
    • 85018920387 scopus 로고
    • Ph. D. Thesis, ETH, Zürich, Switzerland
    • Gramlich, V. (1971) Ph. D. Thesis, ETH, Zürich, Switzerland.
    • (1971)
    • Gramlich, V.1
  • 13
    • 0035857223 scopus 로고    scopus 로고
    • Molecular dynamics studies of hydrofluorocarbons in faujasite-type zeolites: modeling guest-induced cation migration in dry zeolites
    • Jaramillo, E., Grey, C. P., and Auerbach, S. M. (2001) Molecular dynamics studies of hydrofluorocarbons in faujasite-type zeolites: modeling guest-induced cation migration in dry zeolites. J. Phys. Chem. B. 105, 12319.
    • (2001) J. Phys. Chem. B. , vol.105 , pp. 12319
    • Jaramillo, E.1    Grey, C.P.2    Auerbach, S.M.3
  • 14
    • 0037180678 scopus 로고    scopus 로고
    • Simulation study of the effect of the chemical heterogeneity of activated carbon on water adsorption.
    • Jorge, M., Schumaher, C., and Seaton, N. A. (2002) Simulation study of the effect of the chemical heterogeneity of activated carbon on water adsorption. Langmuir, 18, 9296.
    • (2002) Langmuir , vol.18 , pp. 9296
    • Jorge, M.1    Schumaher, C.2    Seaton, N.A.3
  • 17
    • 0035913529 scopus 로고    scopus 로고
    • Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides
    • Kamisnki, G. A., Friesner, R. A. J., Tirado-Rivers J.W.L. and Jorgensen, W. L. (2001) Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides. J. Phys. Chem. B. 105, 6474.
    • (2001) J. Phys. Chem. B. , vol.105 , pp. 6474
    • Kamisnki, G.A.1    Friesner, R.A.J.2    Tirado-Rivers, J.W.L.3    Jorgensen, W.L.4
  • 19
    • 33847317619 scopus 로고    scopus 로고
    • Molecular simulation studies on the adsorption of mercuric chloride
    • Kotdawala, R. R., Kazantzis, N., and Thompson, R. W. (2007). Molecular simulation studies on the adsorption of mercuric chloride. Environ. Chem. 4, 55.
    • (2007) Environ. Chem. , vol.4 , pp. 55
    • Kotdawala, R.R.1    Kazantzis, N.2    Thompson, R.W.3
  • 20
    • 33748615445 scopus 로고
    • Dynamics of long n-alkanes in silicalite: a hierarchical simulation approach
    • Maginn, J. E., Bell, A. T., and Theodorou, D. N. (1995) Dynamics of long n-alkanes in silicalite: a hierarchical simulation approach. J. Phys. Chem. 100, 7155.
    • (1995) J. Phys. Chem. , vol.100 , pp. 7155
    • Maginn, J.E.1    Bell, A.T.2    Theodorou, D.N.3
  • 21
    • 0141704453 scopus 로고
    • Bioassay of 1,4-Dioxane for Possible Carcinogenicity, CAS No. 123–91–1
    • National Institutes of Health, Bethesda, MD
    • National Cancer Institute (NCI). (1978). Bioassay of 1,4-Dioxane for Possible Carcinogenicity, CAS No. 123–91–1. NCI Carcino-genesis Technical Report Series No. 80. NCI-CG-TR80. National Institutes of Health, Bethesda, MD.
    • (1978) NCI Carcino-genesis Technical Report Series No. 80. NCI-CG-TR80.
  • 23
    • 33751158666 scopus 로고
    • Computer simulations of the energetics and siting of n-alkanes in zeolites
    • Smit, B., and Siepmann, J. I., (1994) Computer simulations of the energetics and siting of n-alkanes in zeolites. J. Phys. Chem. 98, 8442.
    • (1994) J. Phys. Chem. , vol.98 , pp. 8442
    • Smit, B.1    Siepmann, J.I.2
  • 24
    • 0027810974 scopus 로고
    • Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions
    • Snurr, R. Q., Bell, A. T., and Theodorou, D. N. (1993) Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions. J. Phys. Chem. 97, 13742.
    • (1993) J. Phys. Chem. , vol.97 , pp. 13742
    • Snurr, R.Q.1    Bell, A.T.2    Theodorou, D.N.3
  • 29
    • 85018868165 scopus 로고    scopus 로고
    • Measurement and Monitoring Technologies for the 21st Century
    • 1,4-Dioxane, N-Nitrosodimethylamine, Perchlorate, Perfluorooctane Sulfonate, Perfluorooctanoic Acid, Polybromated Biphenyls, Polybrominated Diphenyl Ethers, and 1,2,3-Trichloropropane
    • U. S. Environmental Protection Agency. (2005) Measurement and Monitoring Technologies for the 21st Century, Measurement and Monitoring of Emerging Contaminants: 1,4-Dioxane, N-Nitrosodimethylamine, Perchlorate, Perfluorooctane Sulfonate, Perfluorooctanoic Acid, Polybromated Biphenyls, Polybrominated Diphenyl Ethers, and 1,2,3-Trichloropropane.
    • (2005) Measurement and Monitoring of Emerging Contaminants
  • 33
    • 16644401328 scopus 로고    scopus 로고
    • Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite. J. Phys. Chem.
    • Vlugt, T. J. H., Krishna, N., and Smit, B. (1999) Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite. J. Phys. Chem. B 103, 1102.
    • (1999) B , vol.103 , pp. 1102
    • Vlugt, T.J.H.1    Krishna, N.2    Smit, B.3
  • 34
    • 33748859885 scopus 로고    scopus 로고
    • Simulating the vapour-liquid equilibria of 1,4-Dioxane
    • Yazaydin A. O. and Thompson, R. W. (2006). Simulating the vapour-liquid equilibria of 1,4-Dioxane. Mol. Sim., 32, 657.
    • (2006) Mol. Sim. , vol.32 , pp. 657
    • Yazaydin, A.O.1    Thompson, R.W.2
  • 35
    • 0141828352 scopus 로고    scopus 로고
    • Occurrence and treatment of 1,4-dioxane in aqueous environments
    • Zenker, J. M., Borden, and R. C., Barlaz, M. A. (2003). Occurrence and treatment of 1,4-dioxane in aqueous environments. Env. Eng. Sci. 20, 423.
    • (2003) Env. Eng. Sci. , vol.20 , pp. 423
    • Zenker, J.M.1    Borden, R.C.2    Barlaz, M.A.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.