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Volumn 251, Issue 2, 2007, Pages 128-136

Effect of bromine substitution on the solubility of gases in hydrocarbons and fluorocarbons

Author keywords

1 Bromooctane; 1 Bromoperfluorooctane; Carbon dioxide; Force field; Molecular simulation; Octane; Oxygen; Perfluorooctane; Solubility; Solvation

Indexed keywords

BROMINE; CARBON DIOXIDE; COMPUTER SIMULATION; HYDROCARBONS; MATHEMATICAL MODELS; SOLUBILITY; SUBSTITUTION REACTIONS; THERMAL EFFECTS;

EID: 33846103789     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2006.11.013     Document Type: Article
Times cited : (8)

References (26)
  • 1
    • 0035465476 scopus 로고    scopus 로고
    • Oxygen carriers ("blood substitutes")-raison d'tre, chemistry, and some physiology
    • Riess J.G. Oxygen carriers ("blood substitutes")-raison d'tre, chemistry, and some physiology. Chem. Rev. 101 (2001) 2797-2919
    • (2001) Chem. Rev. , vol.101 , pp. 2797-2919
    • Riess, J.G.1
  • 2
    • 4444363249 scopus 로고    scopus 로고
    • Solubility of dioxygen in seven fluorinated liquids
    • Costa Gomes M.F., Deschamps J., and Menz D.H. Solubility of dioxygen in seven fluorinated liquids. J. Fluorine Chem. 125 (2004) 1325-1329
    • (2004) J. Fluorine Chem. , vol.125 , pp. 1325-1329
    • Costa Gomes, M.F.1    Deschamps, J.2    Menz, D.H.3
  • 3
    • 33846107232 scopus 로고    scopus 로고
    • J. Deschamps, D.H. Menz, A.A.H. Pádua, M.F. Costa Gomes, Low pressure solubility and thermodynamics of solvation of carbon dioxide and calbon monoxide in fluorinated liquids, J. Chem. Thermodyn., accepted for publication.
  • 4
    • 0029912748 scopus 로고    scopus 로고
    • Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
    • Jorgensen W.L., Maxwell D.S., and Tirado-Rives J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc. 118 (1996) 11225-11236
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 11225-11236
    • Jorgensen, W.L.1    Maxwell, D.S.2    Tirado-Rives, J.3
  • 5
    • 0000843589 scopus 로고    scopus 로고
    • Performance of the amber94, mmff94, and OPLS-AA force field for modeling organic liquids
    • Kaminski G., and Jorgensen W.L. Performance of the amber94, mmff94, and OPLS-AA force field for modeling organic liquids. J. Phys. Chem. 100 (1996) 18010-18013
    • (1996) J. Phys. Chem. , vol.100 , pp. 18010-18013
    • Kaminski, G.1    Jorgensen, W.L.2
  • 6
    • 0037206818 scopus 로고    scopus 로고
    • Force fields and torsion potentials for the simulation of hydrocarbon-fluorocarbon diblocks and perfluoroalkylbromides
    • Pádua A.A.H. Force fields and torsion potentials for the simulation of hydrocarbon-fluorocarbon diblocks and perfluoroalkylbromides. J. Phys. Chem. A 106 (2002) 10116-10123
    • (2002) J. Phys. Chem. A , vol.106 , pp. 10116-10123
    • Pádua, A.A.H.1
  • 7
    • 84986513567 scopus 로고
    • Determining atom-centered monopoles from molecular electrostatic potentials-the ned for high sampling density in formamide conformational analysis
    • Breneman C.M., and Wiberg K.B. Determining atom-centered monopoles from molecular electrostatic potentials-the ned for high sampling density in formamide conformational analysis. J. Comp. Chem. 11 (1990) 361-373
    • (1990) J. Comp. Chem. , vol.11 , pp. 361-373
    • Breneman, C.M.1    Wiberg, K.B.2
  • 8
    • 33846092141 scopus 로고    scopus 로고
    • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.05, Gaussian Inc., Wallingford, CT, 2004.
  • 9
    • 11944251068 scopus 로고
    • Maximally diagonal force constants in dependent angle-bending coordinates. 2. Implications for the design of empirical force fields
    • Halgren T.A. Maximally diagonal force constants in dependent angle-bending coordinates. 2. Implications for the design of empirical force fields. J. Am. Chem. Soc. 112 (1990) 4710-4723
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 4710-4723
    • Halgren, T.A.1
  • 11
    • 33846106770 scopus 로고    scopus 로고
    • TRC Thermodynamic Tables-Non-hydrocarbons, NIST, Boulder, 2005.
  • 12
    • 0037246918 scopus 로고    scopus 로고
    • Solubility of oxygen in n-hexane and in n-perfluorohexane. Experimental determination and prediciton by molecular simulation
    • Dias A.M.A., Bonifácio R.P., Marrucho I.M., Pádua A.A.H., and Costa Gomes M.F. Solubility of oxygen in n-hexane and in n-perfluorohexane. Experimental determination and prediciton by molecular simulation. Phys. Chem. Chem. Phys. 5 (2003) 543-549
    • (2003) Phys. Chem. Chem. Phys. , vol.5 , pp. 543-549
    • Dias, A.M.A.1    Bonifácio, R.P.2    Marrucho, I.M.3    Pádua, A.A.H.4    Costa Gomes, M.F.5
  • 16
    • 0000757177 scopus 로고
    • The preparation and properties of a double series of aliphatic mercaptans
    • Ellis L.M., and Reid E.E. The preparation and properties of a double series of aliphatic mercaptans. J. Am. Chem. Soc. 54 (1932) 1674-1687
    • (1932) J. Am. Chem. Soc. , vol.54 , pp. 1674-1687
    • Ellis, L.M.1    Reid, E.E.2
  • 18
    • 33748478406 scopus 로고
    • Vapor pressure of normal paraffins ethane through n-decane from their tripple points to about 10 mmHg
    • Carruth G.F., and Kobayashi R. Vapor pressure of normal paraffins ethane through n-decane from their tripple points to about 10 mmHg. J. Chem. Eng. Data 18 (1973) 115-126
    • (1973) J. Chem. Eng. Data , vol.18 , pp. 115-126
    • Carruth, G.F.1    Kobayashi, R.2
  • 19
    • 33846087310 scopus 로고    scopus 로고
    • http://www.cheric.org/ (accessed 08.06.2006).
  • 21
    • 33846061160 scopus 로고    scopus 로고
    • W. Smith, T.R. Forester, The DL_POLY Package of Molecular Simulation Routines, Version 2.13, The Council for the Central Laboratory of Research Councils, Daresbury Laboratory, Warrington, UK, 1999.
  • 23
    • 0033150535 scopus 로고    scopus 로고
    • Molecular simulation with an EOS algorithm for vapor-liquid equilibria of oxygen and ethane
    • Miyano Y. Molecular simulation with an EOS algorithm for vapor-liquid equilibria of oxygen and ethane. Fluid Phase Equilibria 158-160 (1999) 29-35
    • (1999) Fluid Phase Equilibria , vol.158-160 , pp. 29-35
    • Miyano, Y.1
  • 24
    • 13444281787 scopus 로고
    • Carbon dioxide's liquid-vapor cohexistence curve and critical properties as predicted by a simple molecular model
    • Harris J.G., and Yung K.H. Carbon dioxide's liquid-vapor cohexistence curve and critical properties as predicted by a simple molecular model. J. Phys. Chem. 99 (1995) 12021-12024
    • (1995) J. Phys. Chem. , vol.99 , pp. 12021-12024
    • Harris, J.G.1    Yung, K.H.2
  • 25
    • 0001233606 scopus 로고    scopus 로고
    • Roles of hydrogen bonding and the hard core of water on hydrophobic hydration
    • Ikegushi M., Shimizu S., Nakamura S., and Shimitzu K. Roles of hydrogen bonding and the hard core of water on hydrophobic hydration. J. Phys. Chem. B 102 (1998) 5891-5898
    • (1998) J. Phys. Chem. B , vol.102 , pp. 5891-5898
    • Ikegushi, M.1    Shimizu, S.2    Nakamura, S.3    Shimitzu, K.4
  • 26
    • 0345763584 scopus 로고    scopus 로고
    • Interactions of carbon dioxide with liquid fluorocarbons
    • Costa Gomes M.F., and Padua A.A.H. Interactions of carbon dioxide with liquid fluorocarbons. J. Phys. Chem. B 107 (2003) 14020-14024
    • (2003) J. Phys. Chem. B , vol.107 , pp. 14020-14024
    • Costa Gomes, M.F.1    Padua, A.A.H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.