UNIQUAC interaction parameters for molecules with -OH groups on adjacent carbon atoms in aqueous solution determined by molecular mechanics - glycols, glycerol and glucose

Fluid Phase Equilibria

Volumn 132, Issue 1-2, 1997, Pages 117-137

  Jónsdóttir, Svava Ósk ^a,b   Klein, Roger A ^a  

^a UNIVERSITY OF BONN   (Germany)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

Boltzmann jump; Computer simulation; Glucose; Glycerol; Glycol; Hydrogen bonds; Molecular interactions; Molecular mechanics; Polar; Sucrose; Theory; Vapor liquid equilibria

Indexed keywords

ATOMS; CARBON; COMPUTER SIMULATION; GLUCOSE; GLYCEROL; GLYCOLS; MOLECULAR DYNAMICS; MOLECULES; WATER;

BOLTZMANN JUMP PROCEDURE; MOLECULAR INTERACTIONS; MOLECULAR MECHANICS;

PHASE EQUILIBRIA;

EID: 0031141140     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0378-3812(97)00017-4     Document Type: Article

References (36)

1. D.S. Abrams, J.M. Prausnitz, Statistical thermodynamics of liquid mixtures: a new expression for the excess Gibbs energy of partly or completely miscible systems, AIChE J. 21 (1975) 116-128.
2. G. Maurer, J.M. Prausnitz, On the derivation and extension of the UNIQUAC equation, Fluid Phase Equilibria 2 (1978) 91-99.
3. S.Ó. Jónsdóttir, Kj. Rasmussen, Aa. Fredenslund, UNIQUAC parameters determined by molecular mechanics, Fluid Phase Equilibria 100 (1994) 121-138.
4. S.Ó. Jónsdóttir, R.A. Klein, Kj. Rasmussen, UNIQUAC interaction parameters for alkane/amine systems determined by molecular mechanics, Fluid Phase Equilibria 115 (1996) 59-72.
5. Kj. Rasmussen, Potential Energy Functions in Conformational Analysis, Lecture Notes in Chemistry, vol. 37, Springer Verlag, Berlin, Heidelberg, New York, Tokyo, 1985.
6. Kj. Rasmussen, S.B. Engelsen, J. Fabricius, B. Rasmussen, The consistent force field: development of potential energy functions for conformational analysis, in: R. Fausto (Ed.), Recent Experimental and Computational Advances in Molecular Spectroscopy, NATO ASI Ser. C, vol. 406, Kluwer Academic Publishers, Dordrecht, 1993, pp. 381-419.
7. U. Burkert, N.L. Allinger, Molecular Mechanincs, ACS Monograph 177, American Chemical Society, Washington DC, 1982.
8. B.R. Brooks, R.E. Bruccoleri, B.D. Olafson, D.J. States, S. Swaminathan, M. Karplus, CHARMM: a program for macromolecular energy, minimization, and dynamics calculations, J. Comput. Chem. 4 (1983) 187-217.
9. Aa. Fredenslund, J. Gmehling, P. Rasmussen, Vapor-Liquid Equilibria Using UNIFAC, Elsevier, Amsterdam, 1977.
10. Aa. Fredenslund, J.M. Sørensen, Group contribution estimation methods, in: S.I. Sander (Ed.), Models for Thermodynamic and Phase Equilibria Calculations, Chemical Industries, vol. 52, Marcel Dekker, Inc., New York, 1994, pp. 287-361.
11. J.M. Smith, H.C. Van Ness, Introduction to Chemical Engineering Thermodynamics, 4th edition, McGraw-Hill, Inc., Singapore, 1987, pp. 351-356.
12. T.E. Daubert, R.P. Danner, Physical and Thermodynamic Properties of Pure Compounds, Data compilation, Hemisphere, New York, 1989.
13. D.R. Lide, Handbook of Chemistry and Physics, 76nd edn., The Chemical Rubber Company, Boca Raton, FL, 1995.
14. QUANTA 4.0 Manual, Simulation, Search and Analysis, Molecular Simulations, Inc., Burlington, 1994, pp. 66, 86-89.
15. D.A. Cumming, J.P. Carver, Biochemistry 26 (1987) 6664-6676.
16. R.A. Klein, S.Ó. Jónsdóttir, H. Egge, Aspects of conformational mobility in charged oligosaccharides, J. Mol. Struct. THEOCHEM, in press.
17. R.A. Klein, S.Ó. Jónsdóttir, Thermodynamics and conformational mobility in oligosaccharides, to be published.
18. D. Suleiman, C.A. Eckert, Limiting activity coefficients of diol in water by a dew point technique, J. Chem. Eng. Data 39 (1994) 692-696.
19. C. Tanford, The Hydrophobic Effect, 2nd edition, Wiley-Interscience, New York, Chichester, Brisbane and Toronto, 1980.
20. S.Ó. Jónsdóttir, Theoretical Determination of UNIQUAC Interacton Parameters, PhD Thesis, The Technical University of Denmark, 1995.
21. A. Bondi, Physical Properties of Crystals, Liquids and Glasses, John Wiley and Sons, Inc., New York, 1968.
22. S. Skjold-Jørgensen, B. Kolbe, J. Gmehling, P. Rasmussen, Ind. Eng. Chem. Process Des. Dev. 18 (1979) 714.
23. J. Gmehling, P. Rasmussen, Aa. Fredenslund, Vapor-liquid equilibria by UNIFAC group contribution, Revision and Extension. 2, Ind. Eng. Chem. Process. Des. Dev. 21 (1982) 118-127.
24. M. Catté, C. Dussap, C. Achard, J. Gros, Excess properties and solid-liquid equilibria for aqueous solution of sugars using a UNIQUAC model, Fluid Phase Equilibria 96 (1994) 33-50.
25. H.M. Pancost, W.R. Junk, Handbook of Sugars, 2nd edn., AVI Publishing Company Inc., Westport, CT, 1980.
26. M. Catté, C. Dussap, J. Gros, A physical chemical UNIFAC model for aqueous soltions of sugars, Fluid Phase Equilibria 105 (1995) 1-25.
27. J.G. Gmehling, T.F. Anderson, J.M. Prausnitz, Solid-liquid equilibria using UNIFAC, Ind. Eng. Chem. Fundam. 17 (1978) 269-273.
28. J.W. Mullin, Crystallisation, 2nd edn., Butterworth and Co Ltd, London, 1972, p. 425.
29. H. Stephen, T. Stephen, Solubility of Inorganic and Organic Compounds, vol. 1, part 1, Pergamon Press Ltd., London, 1963.
30. F.E. Yong, D-Glucose-water phase diagram, J. Phys. Chem. 61 (1957) 616-619.
31. E and Pure Component Properties of Organic Compounds, Dechema, Germany.
32. C, Gonzales, H.C. Van Ness, J. Chem. Eng. Data 28 (1983) 410.
33. S.K. Ogorodnikov, V.B. Kogan, A.I. Morozova, Zh. Prikl. Khim. 35 (1962) 685.
34. L.T. Chu, W. Hirch, V. Fried, Isothermal vapor-liquid equilibria for the water + 1,2-propanediol system, in: T.T. Shih, D.K. Jones (Eds.), Experimental Results from the Design Institute for Physical Property Data: Phase Equilibria and Pure Component Properties, part II, AIChE Symp. Ser. No. 271, vol. 85, 1989, pp. 6-10.
35. A.N. Kirgentsev, A.V. Lukyanow, Izv. Akad. Nauk. SSSR Otdel Khim. Nauk. 8 (1962) 1479.
36. M.P.I.V. Iyer, F.L. Usher, J. Chem. Soc. 127 (1925) 841.