Validation of the COSMO-RS electrostatics by Monte-Carlo simulations

Fluid Phase Equilibria

Volumn 261, Issue 1-2, 2007, Pages 162-167

  Klamt, Andreas ^a,b   Leonhard, Kai ^c  

^a COSMOlogic GmbH and CoKG ^*  (Germany)

^b UNIVERSITY OF REGENSBURG   (Germany)

^c RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

COSMO RS; Molecular simulation; Monte Carlo simulation; Vapour liquid equilibria

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; ELECTROSTATICS; MOLECULAR INTERACTIONS; POLARIZATION; QUANTUM CHEMISTRY; SOLVENTS; THERMODYNAMICS;

MOLECULAR SIMULATION; SCREENING MODEL; VAPOUR PRESSURES;

PHASE EQUILIBRIA;

ALGORITHMS; COMPUTER SIMULATION; ELECTROSTATICS; MOLECULAR INTERACTIONS; PHASE EQUILIBRIA; POLARIZATION; QUANTUM CHEMISTRY; SOLVENTS; THERMODYNAMICS;

EID: 35348887692     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2007.06.027     Document Type: Article

References (19)

1. Klamt A. J. Phys. Chem. 99 (1995) 2224
2. Eckert F., and Klamt A. AIChE J. 48 (2002) 369-385
3. Klamt A., Jonas V., Buerger T., and Lohrenz J.C.W. J. Phys. Chem. 102 (1998) 5074-5085
4. In: Klamt A. (Ed). COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design (2005), Elsevier, Amsterdam
5. Klamt A., and Schüürmann G. J. Chem. Soc. Perkin Trans. 2 (1993) 799
6. Tomasi J., and Persico M. Chem. Rev. 94 (1994) 2027
7. Cramer C.J., and Truhlar D.G. In: Lipkowitz K.B., and Boyd D.B. (Eds). Reviews in Computational Chemistry 6 (1995), VCH Publishers, New York
8. Cramer C.J., and Truhlar D.G. Chem. Rev. 99 (1999) 2161-2200
9. Eckert F., and Klamt A. COSMOtherm Version C2.1-Revision 01.05 COSMOlogic GmbH & Co KG (2005), Leverkusen, Germany
10. Lin S.T., and Sandler S.I. Ind. Eng. Chem. Res. 41 (2002) 899
11. Grensemann H., and Gmehling J. Ind. Eng. Chem. Res. 44 (2005) 1610-1624
12. Banerjee T., Singh M.K., and Khanna A. Ind. Eng. Chem. Res. 45 (2006) 3207-3219
13. Stoll J., Vrabec J., and Hasse H. AIChE J. 49 (2003) 2187-2981
14. Panagiotopoulos A.Z. Mol. Phys. 61 (1987) 813-826
15. Panagiotopoulos A.Z. Mol. Phys. 63 (1988) 527-545
16. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1987), Oxford Science Publications
17. Widom B. J. Chem. Phys. 39 (1963) 2808-2812
18. Smit B., and Frenkel D. Mol. Phys. 68 (1989) 951-958
19. Barker J.A., and Watts R.O. Mol. Phys. 26 (1973) 789-792