메뉴 건너뛰기




Volumn 8, Issue 4, 2011, Pages 429-440

Adsorption of polyaromatic heterocycles on pyrophyllite surface by means of different theoretical approaches

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ATMOSPHERIC POLLUTION; CHEMICAL POLLUTANT; ENTHALPY; PHYLLOSILICATE; SURFACE LAYER; THEORETICAL STUDY; VIBRATION; VOLATILE ORGANIC COMPOUND;

EID: 80051995500     PISSN: 14482517     EISSN: None     Source Type: Journal    
DOI: 10.1071/EN11055     Document Type: Article
Times cited : (20)

References (38)
  • 1
    • 0032834659 scopus 로고    scopus 로고
    • Sorption of heterocyclic compounds on natural clayey till
    • DOI 10.1016/S0169-7722(99)00036-4, PII S0169772299000364
    • M. M. Broholm, K. Broholm, E. Arvin, Sorption of heterocyclic compounds on natural clayey till. J. Contam. Hydrol. 1999, 39, 183. doi:10.1016/S0169- 7722(99)00036-4 (Pubitemid 29491030)
    • (1999) Journal of Contaminant Hydrology , vol.39 , Issue.3-4 , pp. 183-200
    • Broholm, M.M.1    Broholm, K.2    Arvin, E.3
  • 2
    • 0031105227 scopus 로고    scopus 로고
    • Identification of Heteroaromatic and other organic compounds in ground water at creosote-contaminated Sites in Denmark
    • doi:10.1111/J.1745-6592.1997.TB01283.X
    • S. S. Johansen, A. B. Hansen, H. Mosbæk, E. Arvin, Identification of Heteroaromatic and other organic compounds in ground water at creosote-contaminated Sites in Denmark. Ground Water Monit. Remediat 1997,17, 106. doi:10.1111/J.1745-6592.1997.TB01283.X
    • (1997) Ground Water Monit. Remediat , vol.17 , pp. 106
    • Johansen, S.S.1    Hansen, A.B.2    Mosbæk, H.3    Arvin, E.4
  • 3
    • 21544474387 scopus 로고    scopus 로고
    • Infrared characterization of water uptake by low-temperature Na-montmorillonite: Implications for Earth and Mars
    • DOI 10.1029/2004JD005647, D09308
    • E. K. Frinak, C. D. Mashburn, M. A. Tolbert, O. B. Toon, Infrared characterization of water uptake by low temperature Na-montmoril- lonite: implications for earth and mars. J. Geophys. Res. 2005, 110, D09308. doi:10.1029/2004JD005647 (Pubitemid 40923963)
    • (2005) Journal of Geophysical Research D: Atmospheres , vol.110 , Issue.9 , pp. 1-7
    • Frinak, E.K.1    Mashburn, C.D.2    Tolbert, M.A.3    Toon, O.B.4
  • 4
    • 0001499819 scopus 로고
    • Adsorption and surface reactions ofthiophene on ZSM 5 zeolites
    • doi:10.1021/ J100185A050
    • C.I. Garća, J. A. Lercher, Adsorption and surface reactions ofthiophene on ZSM 5 zeolites. J. Phys. Chem. 1992, 96, 2669. doi:10.1021/ J100185A050
    • (1992) J. Phys. Chem. , vol.96 , pp. 2669
    • Garća, C.I.1
  • 5
    • 0031591339 scopus 로고    scopus 로고
    • Origin of the saturation of the third-order optical nonlinear response of one-dimensional conjugated systems
    • doi:10.1016/S0009-2614(97)00385-0
    • Y. Verbandt, H. Thienpont, I. Veretennicoff, P. Geerlings, G. L. J. A. Rikken, Origin of the saturation of the third-order optical nonlinear response of one-dimensional conjugated systems. Chem. Phys. Lett. 1997, 270,471. doi:10.1016/S0009-2614(97)00385-0
    • (1997) Chem. Phys. Lett. , vol.270 , pp. 471
    • Verbandt, Y.1    Thienpont, H.2    Veretennicoff, I.3    Geerlings, P.4    Rikken, G.L.J.A.5
  • 6
    • 0032728916 scopus 로고    scopus 로고
    • Synthesis and luminescence properties of a poly(p-phenylenevinylene)/ montmorillonite layered nanocomposite
    • doi:10.1016/S0169- 1317(99)00018-6
    • C. O. Oriakhi, X. Zhang, M. M. Lerner, Synthesis and luminescence properties of a poly(p-phenylenevinylene)/montmorillonite layered nanocomposite. Appl. ClaySci. 1999, 15, 109. doi:10.1016/S0169- 1317(99)00018-6
    • (1999) Appl. ClaySci. , vol.15 , Issue.109
    • Oriakhi, C.O.1    Zhang, X.2    Lerner, M.M.3
  • 7
    • 34447549236 scopus 로고    scopus 로고
    • Molecular simulations to estimate thermodynamics for adsorption of polar organic solutes to montmorillonite
    • doi:10.1111/J.1365- 2389.2007.00939.X
    • V. Aggarwal, Y.-Y. Chien, B. J. Teppen, Molecular simulations to estimate thermodynamics for adsorption of polar organic solutes to montmorillonite. Eur. J. SoilSci. 2007,58,945. doi:10.1111/J.1365- 2389.2007.00939.X
    • (2007) Eur. J. SoilSci. , vol.58 , pp. 945
    • Aggarwal, V.1    Chien, Y.-Y.2    Teppen, B.J.3
  • 8
    • 42449122782 scopus 로고    scopus 로고
    • Quantum chemistry and computational kinetics of the reaction be- tween OH radicals and formaldehyde adsorbed on small silica aerosol models
    • doi:10.1021/JP077557M
    • C. Iuga, A. Vivier-Bunge, A. Hernández-Laguna, C. I. Sainz-Díaz, Quantum chemistry and computational kinetics of the reaction be- tween OH radicals and formaldehyde adsorbed on small silica aerosol models. J. Phys. Chem. C2008,112, 4590. doi:10.1021/JP077557M
    • (2008) J. Phys. Chem. C , vol.112 , pp. 4590
    • Iuga, C.1    Vivier-Bunge, A.2    Hernández-Laguna, A.3    Sainz-Díaz, C.I.4
  • 9
    • 77952884740 scopus 로고    scopus 로고
    • On the OH initiated oxidation mechanism ofaliphatic aldehydes in the presence ofmineral aerosols
    • doi:10.1016/ J.GCA.2010.01.034
    • C. Iuga, C. I. Sainz-D́az, A. Vivier-Bunge, On the OH initiated oxidation mechanism ofaliphatic aldehydes in the presence ofmineral aerosols. Geochim. Cosmochim. Acta 2010, 74, 3587. doi:10.1016/ J.GCA.2010.01.034
    • (2010) Geochim. Cosmochim. Acta , vol.74 , pp. 3587
    • Iuga, C.1    Sainz-D́az, C.I.2    Vivier-Bunge, A.3
  • 10
    • 0009519869 scopus 로고
    • Ab initio studies of the dipole polarizabilities ofconjugatedmolecules. Part 6. The geometry static dipole polarizability and first hyperpolarizability of benzothiophene
    • doi:10.1016/0166-1280 (94)03952-H
    • A. Hinchliffe, H. J. Soscun-Machado, Ab initio studies of the dipole polarizabilities ofconjugatedmolecules. Part 6. The geometry, static dipole polarizability and first hyperpolarizability of benzothiophene. J. Mol. Struct. THEOCHEM1995, 334, 235. doi:10.1016/0166-1280 (94)03952-H
    • (1995) J. Mol. Struct. THEOCHEM , vol.334 , pp. 235
    • Hinchliffe, A.1    Soscun-Machado, H.J.2
  • 11
    • 0346753913 scopus 로고    scopus 로고
    • Nucleus-independent chemical shift evaluation for benzo- and dibenzo-fused pyrrole furan and thiophene derivatives
    • doi:10.1016/S0166-1280 (03)00562-1
    • M. Zora, I. Ozkan, Nucleus-independent chemical shift evaluation for benzo- and dibenzo-fused pyrrole, furan and thiophene derivatives. J. Mol. Struct. THEOCHEM2003,638,157. doi:10.1016/S0166-1280 (03)00562-1
    • (2003) J. Mol. Struct. THEOCHEM , vol.638 , pp. 157
    • Zora, M.1    Ozkan, I.2
  • 12
    • 73949101098 scopus 로고    scopus 로고
    • Molecular structure and spectroscopic properties of polyaromatic heterocycles by first principle calculations: Spectroscopic shifts with the adsorption ofthiophene on phyllosilicate surface
    • doi:10.1007/S00214-009-0666-1
    • C. I. Sainz-D́az, M. Francisco-Márquez, A. Vivier-Bunge, Molecular structure and spectroscopic properties of polyaromatic heterocycles by first principle calculations: spectroscopic shifts with the adsorption ofthiophene on phyllosilicate surface. Theor. Chem. Acc. 2010,125, 83. doi:10.1007/S00214-009-0666-1
    • (2010) Theor. Chem. Acc. , vol.125 , pp. 83
    • Sainz-D́az, C.I.1    Francisco-Márquez, M.2    Vivier-Bunge, A.3
  • 13
    • 43049100779 scopus 로고    scopus 로고
    • Electrostatic versus polarization effects in the adsorption ofaromatic molecules ofvaried polarity on an insulating hydrophobic surface
    • doi:10.1088/ 0953-8984/20/03/035215
    • K. F. Austen, T. O. H. White, A. Marmier, S. C. Parker, E. Artacho, M. T. Dove, Electrostatic versus polarization effects in the adsorption ofaromatic molecules ofvaried polarity on an insulating hydrophobic surface. J. Phys. Condens. Matter 2008, 20, 035215. doi:10.1088/ 0953-8984/20/03/035215
    • (2008) J. Phys. Condens. Matter , vol.20 , pp. 035215
    • Austen, K.F.1    White, T.O.H.2    Marmier, A.3    Parker, S.C.4    Artacho, E.5    Dove, M.T.6
  • 16
    • 0033197383 scopus 로고    scopus 로고
    • Linear-scaling ab-initio calculations for large and complex systems
    • doi:10.1002/(SICI)1521-3951 (199909)215:1<809:AID-PSSB809>3.0.CO;2- 0
    • E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, J. M. Soler, Linear-scaling ab-initio calculations for large and complex systems. Phys. Status Solidi 1999, 215, 809. doi:10.1002/(SICI)1521-3951 (199909)215:13.0.CO;2-0
    • (1999) Phys. Status Solidi , vol.215 , pp. 809
    • Artacho, E.1    Sánchez-Portal, D.2    Ordejón, P.3    García, A.4    Soler, J.M.5
  • 17
    • 33744691386 scopus 로고
    • Ground state of the electron gas by a stochastic method
    • doi:10.1103/ PHYSREVLETT.45.566
    • D. M. Ceperley, B. J. Alder, Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 1980, 45, 566. doi:10.1103/ PHYSREVLETT.45.566
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566
    • Ceperley, D.M.1    Alder, B.J.2
  • 18
    • 33645426115 scopus 로고
    • Efficient pseudopotentials for plane-wave calculations
    • doi:10.1103/PHYSREVB. 43.1993
    • N. Troullier, J. L. Martins, Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 1991, 43, 1993. doi:10.1103/PHYSREVB. 43.1993
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.L.2
  • 19
    • 4043150269 scopus 로고    scopus 로고
    • Pyrophyl- lite dehydroxylation process by first principles calculations
    • C. I. Sainz-D́az, E. Escamilla-Roa, A. Hernández-Laguna, Pyrophyl- lite dehydroxylation process by first principles calculations. Am. Mineral. 2004, 89, 1092
    • (2004) Am. Mineral. , vol.89 , pp. 1092
    • Sainz-D́az, C.I.1
  • 20
    • 30644468977 scopus 로고    scopus 로고
    • Quantum mechanical calculations of trans-vacant and cis-vacant polymorphism in dioctahedral 2:1 phyllosilicates
    • DOI 10.2138/am.2005.1819
    • C. I. Sainz-D́az, E. Escamilla-Roa, A. Hernández-Laguna, Quantum mechanical calculations oftrans-vacant and cis-vacant polymorphism in dioctahedral 2:1 phyllosilicates. Am. Mineral. 2005, 90, 1827. doi:10.2138/AM.2005.1819 (Pubitemid 43085562)
    • (2005) American Mineralogist , vol.90 , Issue.11-12 , pp. 1827-1834
    • Sainz-Diaz, C.I.1    Escamilla-Roa, E.2    Hernandez-Laguna, A.3
  • 21
    • 28044444552 scopus 로고    scopus 로고
    • Force field for mica-type silicates and dynamics of octadecylammonium chains grafted to montmorillonite
    • DOI 10.1021/cm0509328
    • H. Heinz, H. Koerner, K. L. Anderson, R. A. Vaia, B. L. Farmer, Force field for mica-type silicates and dynamics of octadecylammonium chains grafted to montmorillonite. Chem. Mater. 2005, 17, 5658. doi:10.1021/CM0509328 (Pubitemid 41692219)
    • (2005) Chemistry of Materials , vol.17 , Issue.23 , pp. 5658-5669
    • Heinz, H.1    Koerner, H.2    Anderson, K.L.3    Vaia, R.A.4    Farmer, B.L.5
  • 22
    • 33745167655 scopus 로고    scopus 로고
    • Interaction energy and surface reconstruction between sheets of layered silicates
    • DOI 10.1063/1.2202330
    • H. Heinz, R. A. Vaia, B. L. Farmer, Interaction energy and surface reconstruction between sheets of layered silicates. J. Chem. Phys. 2006,124, 224713. doi:10.1063/1.2202330 (Pubitemid 43893879)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.22 , pp. 224713
    • Heinz, H.1    Vaia, R.A.2    Farmer, B.L.3
  • 23
    • 84986492477 scopus 로고
    • Atomic charges derived from semiempirical methods
    • doi:10.1002/JCC.540110404
    • B. H. Besler, K. M. Merz, Jr, P. A. Kollman, Atomic charges derived from semiempirical methods. J. Comput. Chem. 1990, 11, 431. doi:10.1002/JCC.540110404
    • (1990) J. Comput. Chem. , vol.11 , pp. 431
    • Besler, B.H.1    Merz, K.M.2    Kollman, A.J.P.3
  • 24
    • 33748481964 scopus 로고
    • Charge equilibration for molecular dynamics simulations
    • doi:10.1021/ J100161A070
    • A. K. Rappe, W. A. Goddard, Charge equilibration for molecular dynamics simulations. J. Phys. Chem. 1991, 95, 3358. doi:10.1021/ J100161A070
    • (1991) J. Phys. Chem. , vol.95 , pp. 3358
    • Rappe, A.K.1    Goddard, W.A.2
  • 25
    • 77958536171 scopus 로고    scopus 로고
    • Release 5.0 Accelrys Software Inc.: San Diego, CA)
    • Materials Studio Release Notes, Release 5.0 2009 (Accelrys Software Inc.: San Diego, CA).
    • (2009) Materials Studio Release Notes
  • 26
    • 0001253534 scopus 로고
    • The crystal structures of pyrophyllite, 1Tc, and its dehydroxylate
    • R. Wardle, G W. Brindley, The crystal structures of pyrophyllite, 1Tc, and its dehydroxylate. Am. Mineral. 1972, 57, 732.
    • (1972) Am. Mineral. , vol.57 , pp. 732
    • Wardle, R.1    Brindley, G.W.2
  • 27
    • 0034915435 scopus 로고    scopus 로고
    • Modeling of diotahedral 2:1 phyllosilicates by means of transferable empirical potentials
    • DOI 10.1007/s002690000139
    • C. I. Sainz-D́az, A. Hernández-Laguna, M. Dove, Modelling of dioctahedral 2:1 phyllosilicates by means oftransferable empirical potentials. Phys. Chem. Miner. 2001, 28, 130. doi:10.1007/ S002690000139 (Pubitemid 32682936)
    • (2001) Physics and Chemistry of Minerals , vol.28 , Issue.2 , pp. 130-141
    • Sainz-Diaz, C.I.1    Hernandez-Laguna, A.2    Dove, M.T.3
  • 30
    • 9444251061 scopus 로고    scopus 로고
    • Radical cation of diben- zothiophene fully annelated with bicyclo[2.2.2]octene units: X-ray crystal structure and electronic properties
    • doi:10.1021/OL0483605
    • D. Yamazaki, T. Nishinaga, K. Komatsu, Radical cation of diben- zothiophene fully annelated with bicyclo[2.2.2]octene units: x-ray crystal structure and electronic properties. Org. Lett. 2004, 6, 4179. doi:10.1021/OL0483605
    • (2004) Org. Lett. , vol.6 , pp. 4179
    • Yamazaki, D.1    Nishinaga, T.2    Komatsu, K.3
  • 31
    • 0000509388 scopus 로고
    • Single crystal X-ray refinement of pyrophyllite-1Tc
    • J. H. Lee, S. Guggenheim, Single crystal X-ray refinement of pyrophyllite-1Tc. Am. Mineral. 1981, 66, 350.
    • (1981) Am. Mineral. , vol.66 , pp. 350
    • Lee, J.H.1    Guggenheim, S.2
  • 32
    • 34547237014 scopus 로고    scopus 로고
    • Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory
    • doi:10.1063/1.2189230
    • T. Thonhauser, A. Puzder, D. C. Langreth, Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory.J. Chem. Phys. 2006,124, 164106. doi:10.1063/1.2189230
    • (2006) J. Chem. Phys. , vol.124 , pp. 164106
    • Thonhauser, T.1    Puzder, A.2    Langreth, D.C.3
  • 33
    • 3242718844 scopus 로고    scopus 로고
    • Van der Waals density functional for general geometries
    • doi:10.1103/PHYSREVLETT.92.246401
    • M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, B. I. Lundqvist, Van der Waals density functional for general geometries. Phys. Rev. Lett. 2004, 92, 246401. doi:10.1103/PHYSREVLETT.92.246401
    • (2004) Phys. Rev. Lett. , vol.92 , pp. 246401
    • Dion, M.1    Rydberg, H.2    Schröder, E.3    Langreth, D.C.4    Lundqvist, B.I.5
  • 34
    • 0001446444 scopus 로고
    • Infrared spectra of thiophene adsorbed on H-montmorillonite
    • doi:10.1366/0003702824639259
    • V. Lorprayoon, R. A. Condrate, Infrared spectra of thiophene adsorbed on H-montmorillonite. Appl. Spectrosc. 1982, 36, 696. doi:10.1366/0003702824639259
    • (1982) Appl. Spectrosc. , vol.36 , pp. 696
    • Lorprayoon, V.1    Condrate, R.A.2
  • 35
    • 67650776380 scopus 로고    scopus 로고
    • Theoretical study of benzene interaction on kaolinite
    • doi:10.1007/S10820-006-9003-3
    • E. A. S. Castro, J. B. L. Martins, Theoretical study of benzene interaction on kaolinite. J. Comput. Aided Mater. Des. 2005, 12, 121. doi:10.1007/S10820-006-9003-3
    • (2005) J. Comput. Aided Mater. Des. , vol.12 , pp. 121
    • Castro, E.A.S.1    Martins, J.B.L.2
  • 36
    • 22544470318 scopus 로고    scopus 로고
    • Adsorption of 2,4-dinitrotoluene on dickite: The role of H-bonding
    • DOI 10.1007/s11224-005-4463-8
    • A. Michalkova, J. J. Szymczak, J. Leszczynski, Adsorption of 2,4- dinitrotoluene on dickite: the role ofH-bonding. Struct. Chem. 2005, 16, 325. doi:10.1007/S11224-005-4463-8 (Pubitemid 41016381)
    • (2005) Structural Chemistry , vol.16 , Issue.3 , pp. 325-337
    • Michalkova, A.1    Szymczak, J.J.2    Leszczynski, J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.