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Volumn 41, Issue 2, 2006, Pages 261-281

Molecular modeling of thiophene in the vapor-liquid equilibrium

Author keywords

Molecular modeling; Thiophene; Vapor liquid equilibrium

Indexed keywords

COMPUTER SIMULATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PHASE EQUILIBRIA; SURFACE TENSION; VAPOR PRESSURE;

EID: 33244472589     PISSN: 01496395     EISSN: None     Source Type: Journal    
DOI: 10.1080/01496390500446129     Document Type: Article
Times cited : (16)

References (49)
  • 1
    • 0032485823 scopus 로고    scopus 로고
    • Influence of maturity on distributions of benzo- And dibenzothiophenes in Tithonian source rocks and crude oils, Sonda de Campeche, Mexico
    • Santamaria-Orozco, D., Horsfield, B., Di Primio, R., and Weite, D.H. (1998) Influence of maturity on distributions of benzo- and dibenzothiophenes in Tithonian source rocks and crude oils, Sonda de Campeche, Mexico. Org. Geochem., 28 (7-8): 423.
    • (1998) Org. Geochem. , vol.28 , Issue.7-8 , pp. 423
    • Santamaria-Orozco, D.1    Horsfield, B.2    Di Primio, R.3    Weite, D.H.4
  • 3
    • 0035476066 scopus 로고    scopus 로고
    • Petroleum solid adherence on tubing surface
    • Cosultchi, A., Garciafigueroa, E., Garcia-Borquez, A., et al. (2001) Petroleum solid adherence on tubing surface. Fuel, 80 (13): 1963.
    • (2001) Fuel , vol.80 , Issue.13 , pp. 1963
    • Cosultchi, A.1    Garciafigueroa, E.2    Garcia-Borquez, A.3
  • 4
    • 1642537671 scopus 로고    scopus 로고
    • 2 catalysts prepared by ex situ in situ activation of ammonium and tetraalkylammonium thiomolybdates
    • 2 catalysts prepared by ex situ in situ activation of ammonium and tetraalkylammonium thiomolybdates. J. Molec. Catal. A, 210 (1-2): 105.
    • (2004) J. Molec. Catal. A , vol.210 , Issue.1-2 , pp. 105
    • Alvarez, L.1    Espino, J.2    Ornelas, C.3
  • 5
    • 1242298746 scopus 로고    scopus 로고
    • 2 HDS catalysts prepared by ex situ/in situ activation of ammonium thiotungstate
    • 2 HDS catalysts prepared by ex situ/in situ activation of ammonium thiotungstate. Catal. Lett., 90 (1-2): 71.
    • (2003) Catal. Lett. , vol.90 , Issue.1-2 , pp. 71
    • Espino, J.1    Alvarez, L.2    Ornelas, C.3
  • 6
    • 0141988541 scopus 로고    scopus 로고
    • An overview of new approaches to deep desulfurization for ultraclean gasoline, diesel fuel and jet fuel
    • Song, C. (2003) An overview of new approaches to deep desulfurization for ultraclean gasoline, diesel fuel and jet fuel. Catal. Today, 86 (1-4): 211.
    • (2003) Catal. Today , vol.86 , Issue.1-4 , pp. 211
    • Song, C.1
  • 8
    • 8644250928 scopus 로고    scopus 로고
    • US Environmental Protection Agency
    • EPA. (April, 2003) Reducing air pollution from nonroad engines, US Environmental Protection Agency. http://www.epa.gov/otaq/cleaner-nonroad/f03011. pdf.
    • (2003) Reducing Air Pollution from Nonroad Engines
  • 9
    • 0037167480 scopus 로고    scopus 로고
    • Sulfur-selective desulfurization of dibenzothiophene and diesel oil by newly isolated Rhodococcus sp strains
    • Castorena, G., Suarez, C., Valdez, I., et al. (2002) Sulfur-selective desulfurization of dibenzothiophene and diesel oil by newly isolated Rhodococcus sp strains. FEMS Micmbiol. Lett., 215 (1): 157.
    • (2002) FEMS Micmbiol. Lett. , vol.215 , Issue.1 , pp. 157
    • Castorena, G.1    Suarez, C.2    Valdez, I.3
  • 10
    • 0037004549 scopus 로고    scopus 로고
    • Biodesulfurization of dibenzothiophene with Rhodococcus erythropoli ATCC 53968 and its mutant in an interface bioreactor
    • Oda, S. and Ohta, H. (2002) Biodesulfurization of dibenzothiophene with Rhodococcus erythropoli ATCC 53968 and its mutant in an interface bioreactor. J. Biosci. Bioeng., 94: 474.
    • (2002) J. Biosci. Bioeng. , vol.94 , pp. 474
    • Oda, S.1    Ohta, H.2
  • 11
    • 0037332345 scopus 로고    scopus 로고
    • A new method for obtaining ultra-low sulfur diesel fuel via ultrasound assisted oxidative desulfurization
    • Mei, H., Mei, B.W., and Yen, T.F. (2003) A new method for obtaining ultra-low sulfur diesel fuel via ultrasound assisted oxidative desulfurization. Fuel, 82 (4): 405.
    • (2003) Fuel , vol.82 , Issue.4 , pp. 405
    • Mei, H.1    Mei, B.W.2    Yen, T.F.3
  • 12
    • 0034755520 scopus 로고    scopus 로고
    • Sonochemical decomposition of dibenzothiophene in aqueous solution
    • Kirn, I.K., Huang, C.P., and Chiu, P.C. (2001) Sonochemical decomposition of dibenzothiophene in aqueous solution. Wat. Res., 35 (18): 4370.
    • (2001) Wat. Res. , vol.35 , Issue.18 , pp. 4370
    • Kirn, I.K.1    Huang, C.P.2    Chiu, P.C.3
  • 13
    • 0036501288 scopus 로고    scopus 로고
    • Sulfur removal from diesel fuelcontaminated methanol
    • Lee, S.H.D., Kumar, R., and Krumpelt, M. (2002) Sulfur removal from diesel fuelcontaminated methanol. Sep. Purificat. Technol., 26 (2-3): 247.
    • (2002) Sep. Purificat. Technol. , vol.26 , Issue.2-3 , pp. 247
    • Lee, S.H.D.1    Kumar, R.2    Krumpelt, M.3
  • 14
    • 2342560535 scopus 로고    scopus 로고
    • Selective adsorption of dibenzothiophene sulfone by an imprinted and stimuli-responsive chitosan hydrogel
    • Aburto, J. and Le Borgne, S. (2004) Selective adsorption of dibenzothiophene sulfone by an imprinted and stimuli-responsive chitosan hydrogel. Macromolecules, 37 (8): 2938.
    • (2004) Macromolecules , vol.37 , Issue.8 , pp. 2938
    • Aburto, J.1    Le Borgne, S.2
  • 15
    • 17344393490 scopus 로고    scopus 로고
    • Pilot-scale extraction and fractional separation of onion oleoresin using supercritical carbon dioxide
    • Simandi, B., Sass-Kiss, A., Czukor, B., et al. (2000) Pilot-scale extraction and fractional separation of onion oleoresin using supercritical carbon dioxide. J. Food Eng., 46 (3): 183.
    • (2000) J. Food Eng. , vol.46 , Issue.3 , pp. 183
    • Simandi, B.1    Sass-Kiss, A.2    Czukor, B.3
  • 16
    • 0036785475 scopus 로고    scopus 로고
    • Theoretical DFT and experimental Raman and NMR studies on thiophene, 3-methylthiophene and selenophene
    • Kupka, T., Wrzalik, R., Pasterna, G., and Pasterny, K. (2002) Theoretical DFT and experimental Raman and NMR studies on thiophene, 3-methylthiophene and selenophene. J. Molec. Struct., 616 (1-3): 17.
    • (2002) J. Molec. Struct. , vol.616 , Issue.1-3 , pp. 17
    • Kupka, T.1    Wrzalik, R.2    Pasterna, G.3    Pasterny, K.4
  • 17
    • 0037009303 scopus 로고    scopus 로고
    • Theoretical and experimental vibrational studies on liquid thiophene and its acetonitrile solution
    • Pasterny, K., Wrzalik, R., Kupka, T., and Pasterna, G. (2002) Theoretical and experimental vibrational studies on liquid thiophene and its acetonitrile solution. J. Molec. Struct., 614 (1-3): 297.
    • (2002) J. Molec. Struct. , vol.614 , Issue.1-3 , pp. 297
    • Pasterny, K.1    Wrzalik, R.2    Kupka, T.3    Pasterna, G.4
  • 18
    • 0035853908 scopus 로고    scopus 로고
    • The equilibrium structure of thiophene by the combined use of electron diffraction, vibrational spectroscopy and microwave spectroscopy guided by theoretical calculations
    • Kochikov, I.V., Tarasov, Y.I., Spiridonov, V.P., et al. (2001) The equilibrium structure of thiophene by the combined use of electron diffraction, vibrational spectroscopy and microwave spectroscopy guided by theoretical calculations. J. Molec. Struct., 567 (SI): 29.
    • (2001) J. Molec. Struct. , vol.567 , Issue.SI , pp. 29
    • Kochikov, I.V.1    Tarasov, Y.I.2    Spiridonov, V.P.3
  • 19
    • 0035473525 scopus 로고    scopus 로고
    • Experimental and theoretical determination of the dipole polarizability of dibenzothiophene
    • Soscun, H., Alvarado, Y., Hernandez, J., et al. (2001) Experimental and theoretical determination of the dipole polarizability of dibenzothiophene. J. Phys. Org. Chem., 14 (10): 709.
    • (2001) J. Phys. Org. Chem. , vol.14 , Issue.10 , pp. 709
    • Soscun, H.1    Alvarado, Y.2    Hernandez, J.3
  • 20
    • 0037120835 scopus 로고    scopus 로고
    • Model chemistry calculations of thiophene dimer interactions: Origin of pi-stacking
    • Tsuzuki, S., Honda, K., and Azumi, R. (2002) Model chemistry calculations of thiophene dimer interactions: Origin of pi-stacking. J. Am. Chem. Soc., 124 (41): 12200.
    • (2002) J. Am. Chem. Soc. , vol.124 , Issue.41 , pp. 12200
    • Tsuzuki, S.1    Honda, K.2    Azumi, R.3
  • 23
    • 0344043395 scopus 로고    scopus 로고
    • Molecular structure and infrared spectra of furan, thiophene, selenophene and their 2,5-N and 3,4-N derivatives: Density functional theory and conventional post-Hartree-Fock MP2 studies
    • Kwiatkowski, J.S., Leszczynski, J., and Teca, I. (1997) Molecular structure and infrared spectra of furan, thiophene, selenophene and their 2,5-N and 3,4-N derivatives: density functional theory and conventional post-Hartree-Fock MP2 studies. J. Molec. Struct., 437 (SI): 451.
    • (1997) J. Molec. Struct. , vol.437 , Issue.SI , pp. 451
    • Kwiatkowski, J.S.1    Leszczynski, J.2    Teca, I.3
  • 24
    • 0000415550 scopus 로고    scopus 로고
    • Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers
    • 111
    • Trokhymchuk, A. and Alejandre, J. (1999) Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers. J. Chem. Phys., 111(18): 8510.
    • (1999) J. Chem. Phys. , Issue.18 , pp. 8510
    • Trokhymchuk, A.1    Alejandre, J.2
  • 25
    • 0042041206 scopus 로고
    • UFF, a full periodic-table force-field for molecular mechanics and molecular-dynamics simulations
    • Rappe, A.K., Casewit, C.J., Colwell, K.S., et al. (1992) UFF, a full periodic-table force-field for molecular mechanics and molecular-dynamics simulations. J. Am. Chem. Soc., 114 (25): 10024.
    • (1992) J. Am. Chem. Soc. , vol.114 , Issue.25 , pp. 10024
    • Rappe, A.K.1    Casewit, C.J.2    Colwell, K.S.3
  • 26
    • 11644266970 scopus 로고
    • Electronic population analysis of LCAO-MO molecular wave functions
    • Mulliken, R.S. (1955) Electronic population analysis of LCAO-MO molecular wave functions. J. Chem. Phys., 23 (10): 1833.
    • (1955) J. Chem. Phys. , vol.23 , Issue.10 , pp. 1833
    • Mulliken, R.S.1
  • 27
    • 84986492477 scopus 로고
    • Atomic charges derived from semiempirical methods
    • Besler, B.H., Merz, K.M., and Kollman, P.A. (1990) Atomic charges derived from semiempirical methods. J. Comp. Chem., 11 (4): 431.
    • (1990) J. Comp. Chem. , vol.11 , Issue.4 , pp. 431
    • Besler, B.H.1    Merz, K.M.2    Kollman, P.A.3
  • 28
    • 0034682263 scopus 로고    scopus 로고
    • Derivation of an optimized potential model for phase equilibria (OPPE) for Sulfides and thiols
    • Delhommelle, J., Tschirwitz, C, Ungerer, P., et al. (2000) Derivation of an optimized potential model for phase equilibria (OPPE) for Sulfides and thiols. J. Phys. Chem. B, 104 (19): 4745.
    • (2000) J. Phys. Chem. B , vol.104 , Issue.19 , pp. 4745
    • Delhommelle, J.1    Tschirwitz, C.2    Ungerer, P.3
  • 29
    • 0037199474 scopus 로고    scopus 로고
    • Vapor-liquid equilibrium simulations of nitrogen and n-alkane binary mixtures
    • Rivera, J.L. and Alejandre, J. (2002) Vapor-liquid equilibrium simulations of nitrogen and n-alkane binary mixtures. Coll. Surf A, 207 (1-3): 223.
    • (2002) Coll. Surf A , vol.207 , Issue.1-3 , pp. 223
    • Rivera, J.L.1    Alejandre, J.2
  • 30
    • 0035974294 scopus 로고    scopus 로고
    • Transport properties of nitrogen and n-alkane binary mixtures
    • Rivera, J.L. and Alejandre, J. (2001) Transport properties of nitrogen and n-alkane binary mixtures. Fluid Phase Equilib., 185 (1-2): 389.
    • (2001) Fluid Phase Equilib. , vol.185 , Issue.1-2 , pp. 389
    • Rivera, J.L.1    Alejandre, J.2
  • 31
    • 0037052508 scopus 로고    scopus 로고
    • Vapor-liquid equilibrium simulations of the SCPDP model of water
    • Rivera, J.L., Predota, M., Chialvo, A.A., and Cummings, P.T. (2002) Vapor-liquid equilibrium simulations of the SCPDP model of water. Chem. Phys. Lett., 357(3-4): 189.
    • (2002) Chem. Phys. Lett. , vol.357 , Issue.3-4 , pp. 189
    • Rivera, J.L.1    Predota, M.2    Chialvo, A.A.3    Cummings, P.T.4
  • 32
    • 0037717101 scopus 로고    scopus 로고
    • Molecular simulations of liquid-liquid interfacial properties: Water-n-alkane and water-methanol-nalkane systems
    • Rivera, J.L., McCabe, M., and Cummings, P.T. (2003) Molecular simulations of liquid-liquid interfacial properties: Water-n-alkane and water-methanol-nalkane systems. Phys. Rev. E, 67 (1): 011603.
    • (2003) Phys. Rev. e , vol.67 , Issue.1 , pp. 011603
    • Rivera, J.L.1    McCabe, M.2    Cummings, P.T.3
  • 33
    • 0346742485 scopus 로고    scopus 로고
    • Layering behavior and axial phase equilibria of pure water and water plus carbon dioxide inside single wall carbon nanotubes
    • Rivera, J.L., McCabe, M., and Cummings, P.T. (2002) Layering behavior and axial phase equilibria of pure water and water plus carbon dioxide inside single wall carbon nanotubes. Nano Lett., 2 (12): 1427.
    • (2002) Nano Lett. , vol.2 , Issue.12 , pp. 1427
    • Rivera, J.L.1    McCabe, M.2    Cummings, P.T.3
  • 34
    • 33646650705 scopus 로고
    • Reversible multimple time scale molecular-dynamics
    • Tuckerman, M., Berne, B.J., and Martyna, G.J. (1992) Reversible multimple time scale molecular-dynamics. J. Chem. Phys., 97 (3): 1990.
    • (1992) J. Chem. Phys. , vol.97 , Issue.3 , pp. 1990
    • Tuckerman, M.1    Berne, B.J.2    Martyna, G.J.3
  • 35
    • 36449008627 scopus 로고
    • Molecular-dynamics simulation of the orthobaric densities and surface tension of water
    • Alejandre, J., Tildesley, D.J., and Chapela, G.A. (1995) Molecular-dynamics simulation of the orthobaric densities and surface tension of water. J. Chem. Phys., 102 (11): 4574.
    • (1995) J. Chem. Phys. , vol.102 , Issue.11 , pp. 4574
    • Alejandre, J.1    Tildesley, D.J.2    Chapela, G.A.3
  • 36
    • 0036500361 scopus 로고    scopus 로고
    • Densities of 1-propanol and 2-propanol via a vibrating tube densimeter from 313 to 363 K and up to 25 MPa
    • Zdniga-Moreno, A. and Galicia-Luna, L.A. (2002) Densities of 1-propanol and 2-propanol via a vibrating tube densimeter from 313 to 363 K and up to 25 MPa. J. Chem. Eng. Data, 47 (2): 155.
    • (2002) J. Chem. Eng. Data , vol.47 , Issue.2 , pp. 155
    • Zdniga-Moreno, A.1    Galicia-Luna, L.A.2
  • 37
    • 0036489233 scopus 로고    scopus 로고
    • Compressed liquid densities of carbon dioxide plus ethanol mixtures at four compositions via a vibrating tube densimeter up to 363 K and 25 MPa
    • Zúñiga-Moreno, A. and Galicia-Luna, L.A. (2002) Compressed liquid densities of carbon dioxide plus ethanol mixtures at four compositions via a vibrating tube densimeter up to 363 K and 25 MPa. J. Chem. Eng. Data, 47 (2): 149.
    • (2002) J. Chem. Eng. Data , vol.47 , Issue.2 , pp. 149
    • Zúñiga-Moreno, A.1    Galicia-Luna, L.A.2
  • 38
    • 0028465776 scopus 로고
    • New loading technique for a vibrating tube densimeter and measurements of liquid densities up to 39.5 MPa for binary and ternary mixtures of the carbon-dioxide methanol propane system
    • GaliciaLuna, L.A., Richon, D., and Renon, H. (1994) New loading technique for a vibrating tube densimeter and measurements of liquid densities up to 39.5 MPa for binary and ternary mixtures of the carbon-dioxide methanol propane system. J. Chem. Eng. Data, 39 (3): 424.
    • (1994) J. Chem. Eng. Data , vol.39 , Issue.3 , pp. 424
    • Galicialuna, L.A.1    Richon, D.2    Renon, H.3
  • 40
  • 41
    • 9444283142 scopus 로고
    • Physical properties of thiophene
    • Fawcett, P.S. and Rasmussen, H.E. (1945) Physical properties of thiophene. J. Am. Chem. Soc., 67 (10): 1705.
    • (1945) J. Am. Chem. Soc. , vol.67 , Issue.10 , pp. 1705
    • Fawcett, P.S.1    Rasmussen, H.E.2
  • 42
    • 5244233670 scopus 로고
    • Vapor-liquid equlibria for the system benzene thiophene methanol
    • Triday, J.O. and Rodriguez, P. (1985) Vapor-liquid equlibria for the system benzene thiophene methanol. J, Chem. Eng. Data., 30 (1): 112.
    • (1985) J, Chem. Eng. Data. , vol.30 , Issue.1 , pp. 112
    • Triday, J.O.1    Rodriguez, P.2
  • 43
    • 0032155936 scopus 로고    scopus 로고
    • DIPPR (R) Project 801 evaluated process design data
    • Wilding, W.V., Rowley, R.L., and Oscarson, J.L. (1998) DIPPR (R) Project 801 evaluated process design data. Fluid Phase Equilib., 150-151: 413.
    • (1998) Fluid Phase Equilib. , vol.150-151 , pp. 413
    • Wilding, W.V.1    Rowley, R.L.2    Oscarson, J.L.3
  • 44
    • 0016917018 scopus 로고
    • New 2-constant equation of state
    • Peng, D. and Robinson, D.B. (1976) New 2-constant equation of state. Ind. Eng. Chem. Fundam., 15 (1): 59.
    • (1976) Ind. Eng. Chem. Fundam. , vol.15 , Issue.1 , pp. 59
    • Peng, D.1    Robinson, D.B.2
  • 45
    • 0003131921 scopus 로고
    • Critical properties and vapor pressures of some ethers and heterocyclic compounds
    • Kobe, K.A., Ravicz, A.E., and Vohra, S.P. (1956) Critical properties and vapor pressures of some ethers and heterocyclic compounds. Ind. Eng. Chem., Chem. Eng. Data Series, 1 (1): 50.
    • (1956) Ind. Eng. Chem., Chem. Eng. Data Series , vol.1 , Issue.1 , pp. 50
    • Kobe, K.A.1    Ravicz, A.E.2    Vohra, S.P.3
  • 46
    • 0020829657 scopus 로고
    • The calculation of critical-points of fluid mixtures-effect of improved pure component critical-point representation
    • Teja, A.S., Smith, R.L., and Sandier, S.I. (1983) The calculation of critical-points of fluid mixtures-effect of improved pure component critical-point representation. Fluid Phase Equilib., 14: 265.
    • (1983) Fluid Phase Equilib. , vol.14 , pp. 265
    • Teja, A.S.1    Smith, R.L.2    Sandier, S.I.3
  • 48
    • 84923644539 scopus 로고
    • The surface tension of pure liquid compounds
    • Jasper, J.J. (1972) The surface tension of pure liquid compounds. J. Phys. Chem. Ref. Data, 1 (4): 841.
    • (1972) J. Phys. Chem. Ref. Data , vol.1 , Issue.4 , pp. 841
    • Jasper, J.J.1


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