On the application of force fields for predicting a wide variety of properties: Ethylene oxide as an example

Fluid Phase Equilibria

Volumn 274, Issue 1-2, 2008, Pages 16-26

  Eckl, Bernhard ^a   Vrabec, Jadran ^a   Hasse, Hans ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

Caloric properties; Critical properties; Ethylene oxide; Molecular modeling and simulation; Surface tension; Transport properties; Vapor liquid equilibrium

Indexed keywords

CAPILLARITY; CONCRETES; ETHYLENE; FORECASTING; HYDROSTATIC PRESSURE; INSECTICIDES; LIQUIDS; MOLECULAR MECHANICS; MOLECULAR MODELING; SURFACE CHEMISTRY; SURFACE PROPERTIES; SURFACE TENSION; SURFACE WAVES; TRANSPORT PROPERTIES; VAPOR PRESSURE; VAPORS; WETTING;

BUBBLE DENSITIES; CALORIC PROPERTIES; CRITICAL PROPERTIES; ENTHALPY OF VAPORIZATIONS; ETHYLENE OXIDE; ETHYLENE OXIDES; EXPERIMENTAL DATUMS; FORCE FIELDS; LENNARD JONESES; MOLECULAR MODELING AND SIMULATION; NEW MODELS; OPTIMIZED USING; STATIC POINTS;

PHASE EQUILIBRIA;

EID: 55549125570     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2008.02.002     Document Type: Article

References (39)

1. Industrial Fluid Properties Simulation Collective, http://www.ifpsc.org.
2. Devanney M.T. Ethylene Oxide, CEH Report (2007), SRI Consulting, Menlo Park
3. Rowley R.L., Wilding W.V., Oscarson J.L., Yang Y., Zundel N.A., Daubert T.E., and Danner R.P. DIPPR® Data Compilation of Pure Compound Properties, Design Institute for Physical Properties (2006), AIChE, New York
4. Ulrich H. Raw Materials for Industrial Polymers (1988), Hanser
5. Stoll J. Molecular Models for the Prediction of Thermophysical Properties of Pure Fluids and Mixtures, Fortschritt-Berichte VDI, Reihe 3, 836 (2005), VDI-Verlag, Düsseldorf
6. McClellan A.L. Tables of Experimental Dipole Moments (1963), W.H. Freeman Pub., San Francisco
7. Towhee Monte Carlo molecular simulation code, http://towhee.sourceforge.net.
8. Wielopolski P.A., and Smith E.R. Mol. Phys. 54 (1985) 467-478
9. R. Lustig, personal communication, 2002.
10. H.A. Lorentz, Ann. Phys. 12 (1881) 127-136.
11. D. Berthelot, Comp. Rend. Acad. Sci. 126 (1889) 1703-1706.
12. Allen M.P., and Tildesley D.J. Computer Simulations of Liquids (1987), Clarendon Press, Oxford
13. Vrabec J., and Hasse H. Mol. Phys. 100 (2002) 3375-3383
14. Lotfi A., Vrabec J., and Fischer J. Mol. Phys. 76 (1992) 1319-1333
15. Gray C.G., and Gubbins K.E. Theory of Molecular Fluids. 1. Fundamentals (1984), Clarendon Press, Oxford
16. Mountain R.D. J. Phys. Chem. B 109 (2005) 13352-13355
17. Lustig R. Mol. Phys. 65 (1988) 175-179
18. Green M.S. J. Chem. Phys. 22 (1954) 398-413
19. Kubo R. J. Phys. Soc. Jpn. 12 (1957) 570-586
20. K.E. Gubbins, in: K. Singer (Ed.), Statistical Mechanics, vol. 1, The Chemical Society, Burlington House, London, 1972.
21. W.A. Steele, in: H.J.M. Hanley (Ed.), Transport Phenomena in Fluids, Marcel Dekker, New York/London, 1969.
22. Evans D.J., and Streett W.B. Mol. Phys. 36 (1978) 161-176
23. Hirschfelder J.O., Curtiss C.F., and Bird R.B. Molecular Theory of Gases and Liquids (1967), John Wiley & Sons., New York
24. Eucken A. Phys. Z. 14 (1913) 324-332
25. J.D. van der Waals, Z. Phys. Chem. 13 (1894) 657-725.
26. Vrabec J., Kedia G.K., Fuchs G., and Hasse H. Mol. Phys. 104 (2006) 1509-1527
27. Rowlinson J.S., and Widom B. Molecular Theory of Capillarity (1982), Oxford University Press, New York
28. Mecke M., Fischer J., and Winkelmann J. J. Chem. Phys. 114 (2001) 5842-5852
29. Brelvi S.W., and O'Connell J.P. AIChE J. 18 (1972) 1239-1243
30. Missenard F.-A. Comp. Rend. 260 (1965) 5521-5523
31. Andersen H.C. J. Chem. Phys. 72 (1980) 2384-2393
32. Widom B. J. Chem. Phys. 39 (1963) 2808-2812
33. Flyvbjerg H., and Petersen H.G. J. Chem. Phys. 91 (1989) 461-466
34. Fincham D., Quirke N., and Tildesley D.J. J. Chem. Phys. 84 (1986) 4535-4546
35. Lotfi A., Vrabec J., and Fischer J. Mol. Simulat. 5 (1990) 233-243
36. Janeček J. J. Phys. Chem. B 110 (2006) 6264-6269
37. Shen V.K., Mountain R.D., and Errington J.R. J. Phys. Chem. B 111 (2007) 6198-6207
38. Mecke M., Winkelmann J., and Fischer J. J. Chem. Phys. 107 (1997) 9264-9270
39. Alani G.H., Kudchadker A.P., and Zwolinski B.J. Chem. Rev. 68 (1968) 659-735