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Volumn 55, Issue 12, 2009, Pages 3298-3300

Group contribution prediction of surface charge density distribution of molecules for COSMO-SAC

Author keywords

Profile; Activity coefficient at infinite dilution; COSMO SAC; Vapor liquid equilibrium

Indexed keywords


EID: 72949113001     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.11933     Document Type: Article
Times cited : (27)

References (16)
  • 1
    • 33751157086 scopus 로고
    • Conductor-like screening model for real solvents-A new approach to the quantitative calculation of solvation phenomena
    • Klamt A. Conductor-like screening model for real solvents-a new approach to the quantitative calculation of solvation phenomena. J Phys Chem. 1995;99:2224-2235.
    • (1995) J Phys Chem. , vol.99 , pp. 2224-2235
    • Klamt, A.1
  • 2
    • 0034725477 scopus 로고    scopus 로고
    • COSMO-RS: A novel and efficient method for the a priori prediction of thermophysical data of liquids
    • Klamt A, Eckert F. COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids. Fluid Phase Equilibr. 2000;172:43-72.
    • (2000) Fluid Phase Equilibr. , vol.172 , pp. 43-72
    • Klamt, A.1    Eckert, F.2
  • 3
    • 84961980743 scopus 로고
    • COSMO-A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
    • Klamt A, Schüürmann G. COSMO-a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc Perkin Trans. 1993;2;799-805.
    • (1993) J Chem Soc Perkin Trans. , vol.2 , pp. 799-805
    • Klamt A1    Schüürmann, G.2
  • 4
    • 84961985847 scopus 로고    scopus 로고
    • Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
    • Barone V, Cossi M. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J Phys Chem A. 1998;102:1995-2001.
    • (1998) J Phys Chem A , vol.102 , pp. 1995-2001
    • Barone, V.1    Cossi, M.2
  • 5
    • 84961974166 scopus 로고
    • A new method for incorporating solvent effect into the classical, ab-initio molecular-orbital and densityfunctional theory frameworks for arbitrary shape cavity
    • Truong TN, Stefanovich EV. A new method for incorporating solvent effect into the classical, ab-initio molecular-orbital and densityfunctional theory frameworks for arbitrary shape cavity. Chem Phys Lett. 1995;240:253-260.
    • (1995) Chem Phys Lett. , vol.240 , pp. 253-260
    • Truong, T.N.1    Stefanovich, E.V.2
  • 6
    • 0034656445 scopus 로고    scopus 로고
    • COSMO implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
    • Schafer A, Klamt A, Sattel D, Lohrenz JCW, Eckert F. COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems. Phys Chem Chem Phys. 2000;2:2187-2193.
    • (2000) Phys Chem Chem Phys. , vol.2 , pp. 2187-2193
    • Schafer, A.1    Klamt, A.2    Sattel, D.3    Lohrenz, J.C.W.4    Eckert, F.5
  • 7
    • 0037028932 scopus 로고    scopus 로고
    • A priori phase equilibrium prediction from a segment contribution solvation model
    • Lin ST, Sandler SI. A priori phase equilibrium prediction from a segment contribution solvation model. Ind Eng Chem Res. 2002;41:899-913.
    • (2002) Ind Eng Chem Res. , vol.41 , pp. 899-913
    • Lin, S.T.1    Sandler, S.I.2
  • 8
    • 14344264157 scopus 로고    scopus 로고
    • Performance of a conductor-like screening model for real solvents model in comparison to classical group contribution methods
    • Grensemann H, Gmehling J. Performance of a conductor-like screening model for real solvents model in comparison to classical group contribution methods. Ind Eng Chem Res. 2005;44:1610-1624.
    • (2005) Ind Eng Chem Res. , vol.44 , pp. 1610-1624
    • Grensemann, H.1    Gmehling, J.2
  • 10
    • 37749044463 scopus 로고    scopus 로고
    • Group contribution prediction of surface charge density profiles for COSMO-RS(OI)
    • Mu TC, Rarey J, Gmehling J. Group contribution prediction of surface charge density profiles for COSMO-RS(OI). AIChE J. 2007;53:3231-3240.
    • (2007) AIChE J. , vol.53 , pp. 3231-3240
    • Mu, T.C.1    Rarey, J.2    Gmehling, J.3
  • 11
    • 70349332565 scopus 로고    scopus 로고
    • GmbH, Oldenburg Germany, HYPERLINK
    • DortmundData Bank and DDB Software Package, DDBST GmbH, Oldenburg, Germany, 2008 (HYPERLINK "http://www.ddbst.de").
    • (2008) DortmundData Bank and DDB Software Package
  • 13
    • 35348954228 scopus 로고    scopus 로고
    • Performance of COSMO-RS with sigma profiles from different model chemistries
    • Mu TC, Rarey J, Gmehling J. Performance of COSMO-RS with sigma profiles from different model chemistries. Ind Eng Chem Res. 2007;46:6612-6629.
    • (2007) Ind Eng Chem Res. , vol.46 , pp. 6612-6629
    • Mu, T.C.1    Rarey, J.2    Gmehling, J.3
  • 14
    • 0016572380 scopus 로고
    • Group contribution estimation of activity coeficients in nonideal liquid mixtures
    • Fredenslund A, Jones RL, Prausnitz JM. Group contribution estimation of activity coeficients in nonideal liquid mixtures. AIChE J. 1975;21:1086-1098.
    • (1975) AIChE J. , vol.21 , pp. 1086-1098
    • Fredenslund, A.1    Jones, R.L.2    Prausnitz, J.M.3
  • 16
    • 0027133251 scopus 로고
    • A modified UNIFAC model. 2. Present parameter matrix and results for different thermodynamic properties
    • Gmehling J, Li JD, Schiller M. A modified UNIFAC model. 2. Present parameter matrix and results for different thermodynamic properties. Ind Eng Chem Res. 1993;32:178-193.
    • (1993) Ind Eng Chem Res. , vol.32 , pp. 178-193
    • Gmehling, J.1    Li, J.D.2    Schiller, M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.