Flexible or rigid molecular models? A study on vapour-liquid equilibrium properties of ammonia

Molecular Physics

Volumn 109, Issue 4, 2011, Pages 619-624

  Engin, Cemal ^a   Merker, Thorsten ^a   Vrabec, Jadran ^b   Hasse, Hans ^a  

^a Rheinland Pfälzische Technische Universität Kaiserslautern Landau   (Germany)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

molecular modelling; polar fluids; vapour liquid equilibrium

Indexed keywords

CONDENSED PHASE; DEGREES OF FREEDOM; ENTHALPY OF VAPORIZATION; FORCE FIELDS; MOLECULAR DIPOLE MOMENT; MOLECULAR FORCE FIELD; MOLECULAR MODELLING; MOLECULAR MODELS; PHASE ENVELOPE; POLAR FLUIDS; SATURATED DENSITIES; VAPOUR PRESSURES; VAPOUR-LIQUID EQUILIBRIUM;

AMMONIA; MECHANICS; MOLECULAR MODELING;

LIQUIDS;

EID: 79951859745     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.542894     Document Type: Article

References (20)

1. W.L. Jorgensen and M. Ibrahim, J. Am. Chem. Soc. 102, 3309 (1980).
2. A. Hinchliffe, D.G. Bounds, M.L. Klein, I.R. McDonald and R. Righini, J. Chem. Phys. 74, 1211 (1981).
3. R.W. Impey and M.L. Klein, Chem. Phys. Lett. 104, 579 (1984).
4. J. Gao, X. Xia and T.F. George, J. Phys. Chem. 97, 9241 (1993).
5. T. Kristof, J. Vorholz, J. Liszi, B. Rumpf and G. Maurer, Mol. Phys. 97, 1129 (1999).
6. B. Eckl, J. Vrabec and H. Hasse, Mol. Phys. 106, 1039 (2008).
7. L. Zhang and S.I. Siepmann, Collect. Czech. Chem. Commun. 75, 577 (2010).
8. W. Shi and E.J. Maginn, AlChE J. 55, 2414 (2009).
9. L.D. Landau and E.M. Lifschitz, Lehrbuch der theoretischen Physik, Band I (Akademie Verlag, Berlin, 1981).
10. O. Ermer and S. Lifson, J. Am. Chem. Soc. 95, 4121 (1973).
11. D.R. Lide editor, CRC Handbook of Chemistry and Physics (CRC Press, Boca Raton, 1994).
12. Errington Monte Carlo Molecular Simulation Code, http://kea.princeton. edu/jerring/gibbs/index.html.
13. National Institute of Standards and Technology, http:// www.nist.gov
14. J.M. Prausnitz, Molecular Thermodynamics of Fluid-Phase Equilibria (Prentice-Hall, Englewood Cliffs, 1969).
15. Towhee Monte Carlo Molecular Simulation Code, http://towhee.sourceforge. net .
16. N.G. Fuller and R.L. Rowley, Int. J. Thermophys. 21, 45 (2000).
17. A.Z. Panagiotopoulos, Mol. Phys. 61, 813 (1987).
18. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, San Diego, 2002).
19. M.P. Allen and D.J. Tildesley, Computer Simulations of Liquids (Clarendon Press, Oxford, 1987).
20. T.R. Rosch and E.J. Maginn, AIChE J. accepted (2011).