ThermoData Engine (TDE): Software implementation of the dynamic data evaluation concept. 3. Binary mixtures

Journal of Chemical Information and Modeling

Volumn 49, Issue 2, 2009, Pages 503-517

  Diky, Vladimir ^a   Chirico, Robert D ^a   Kazakov, Andrei F ^a   Muzny, Chris D ^a   Frenkel, Michael ^a  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENGINES; ENTHALPY; LIQUIDS; THERMAL CONDUCTIVITY;

ACTIVITY COEFFICIENT MODEL; CRITICAL TEMPERATURES; DYNAMIC DATA EVALUATION; ENTHALPIES OF FORMATION; PHASE EQUILIBRIUM DATA; PURE-COMPONENT PROPERTIES; SOFTWARE IMPLEMENTATION; SOLID LIQUID EQUILIBRIUM;

BINARY MIXTURES;

EID: 65249101664     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci800345e     Document Type: Article

References (45)

1. Frenkel, M.; Chirico, R. D.; Diky, V. V.; Yan, X.; Dong, Q.; Muzny, C. ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. J. Chem. Inf. Model. 2005, 45, 816-838.
2. Diky, V.; Muzny, C. D.; Lemmon, E. W.; Chirico, R. D.; Frenkel, M. ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 2: Equations of State on Demand and Dynamic Updates over the Web. J. Chem. Inf. Model. 2007, 47, 1713-1725.
3. (a) Wilhoit, R. C.; Marsh, K. N. Future Directions for Data Compilation. Int. J. Thermophys. 1999, 20, 247-255.
4. (b) Frenkel, M. Dynamic Compilation: A Key Concept for Future Thermophysical Data Evaluation. In Forum 2000: Fluid Properties for New Technologies-Connecting Virtual Design with Physical Reality; Rainwater, J. C., Friend, D. G., Hanley, H. J. M.,Harvey, A. H., Holcomb, C. D., Laesecke, A., Magee, J. W., Muzny, C., Eds.;NIST Special Publication 975, Gaithersburg, MD, 2001; pp 83-84.
5. Frenkel, M. Global Communications and Expert Systems in Thermodynamics: Connecting Property Measurement and Chemical Process Design. Pure Appl. Chem. 2005, 77, 1349-1367.
6. Frenkel, M.; Chirico, R. D.; Diky, V. V.; Yan, X.; Dong, Q.; Muzny, C. NIST ThermoData Engine, NIST Standard Reference Database 103, Version 1.0; National Institute of Standards and Technology, Standard Reference Data Program: Gaithersburg, MD, 2004.
7. Frenkel, M.; Chirico, R. D.; Diky, V. V.; Muzny, C.; Lemmon, E. W.; Yan, X.; Dong, Q. NIST ThermoData Engine, NIST Standard Reference Database 103, Version 2.0; National Institute of Standards and Technology, Standard Reference Data Program: Gaithersburg, MD, 2006.
8. Peng, D.-Y.; Robinson, D. B. A New Two-Constant Equation of State. Ind. Eng. Chem., Fundam. 1976, 15, 59-64.
9. Gross, J.; Sadowski, G. Perturbed-Chain SAFT: An Equation of State Based on a Perturbation Theory for Chain Molecules. Ind. Eng. Chem. Res. 2001, 40, 1244-1260.
10. Koak, N.; Heidemann, R. A. Polymer-Solvent Phase Behavior near the Solvent Vapor Pressure. Ind. Eng. Chem. Res. 1996, 35, 4301-4309.
11. Krenz, R. A. Correlating the Fluid Phase Behavior of Polydisperse Polyethylene Solutions using the Modified Sanchez-Lacombe Equation of State, Ph.D. Thesis, University of Calgary, Alberta, CA, 2005.
12. Lemmon, E. W.; Jacobsen, R. T. A New Functional Form and New Fitting Techniques for Equations of State with Application to Pentafluoroethane (HFC-125). J. Phys. Chem. Ref Data 2005, 34, 69-108.
13. (a) Span, R.; Wagner, W. Equations of State for Technical Applications. I. Simultaneously Optimized Functional Forms for Nonpolar and Polar Fluids. Int. J. Thermophys. 2003, 24, 1-39.
14. (b) Span, R.; Wagner, W. Equations of State for Technical Applications. II. Results for Nonpolar Fluids. Int. J. Thermophys. 2003, 24, 41-109.
15. (c) Span, R.; Wagner, W. Equations of State for Technical Applications. III. Results for polar Fluids. Int. J. Thermophys. 2003, 24, 111-161.
16. Roy-Faderman, A.; Koletzke, P.; Dorsey, P. Oracle JDeveloper 10g Handbook; McGraw-Hill: New York, 2004; pp 184-186.
17. NIST Ionic Liquids Database, ILThermo. NIST Standard Reference Database 147; National Institute of Standards and Technology, Standard Reference Data Program: Gaithersburg, MD, 2006. http:// ilthermo.boulder.nist. gov/ILThermo/ (accessed Jan 20, 2009).
18. (a) Web Thermo Tables (Lite Edition) Standard Reference Subscription Database 2. http://www.nist.gov/srd/nistwebsub2.htm (accessed Jan 20, 2009).
19. (b) Web Thermo Tables (Professional Edition) Standard Reference Subscription Database 3. http://www.nist.gov/srd/ nistwebsub3.htm (accessed Jan 20, 2009).
20. Frenkel, M.; Chirico, R. D.; Diky, V. V.; Muzny, C.; Kazakov, A.; Lemmon, E. W.; Yan, X.; Dong, Q. NIST ThermoData Engine, NIST Standard Reference Database 103a -Pure Compounds, Version 2.1; National Institute of Standards and Technology, Standard Reference Data Program: Gaithersburg, MD, 2008.http://www.nist.gov/srd/ nistl03a.htm (accessed Jan 20, 2009).
21. Frenkel, M.; Dong, Q.; Wilhoit, R. C.; Hall, K. R. TRC SOURCE Database: A Unique Tool for Automatic Production of Data Compilations. Int. J. Thermophys. 2001, 22, 215-226.
22. Diky, V. V.; Chirico, R. D.; Wilhoit, R. C.; Dong, Q.; Frenkel, M. Windows-Based Guided Data Capture Software for Mass-Scale Thermophysical and Thermochemical Property Data Collection. J. Chem. Inf. Comput. Sci. 2003, 43, 15-24. See http://www.trc.nist. gov/GDChtml (accessed Jan 20, 2009).
23. Frenkel, M.; Chirico, R. D.; Diky, V. V.; Muzny, C.; Kazakov, A. Lemmon, E. W. NIST ThermoData Engine, NIST Standard Reference Database 103b -Pure Compounds and Binary Mixtures, Version 3.0; National Institute of Standards and Technology, Standard Reference Data Program: Gaithersburg, MD, 2008.http://www.nist.gov/srd/ nistl03b.htm (accessed Jan 20, 2009).
24. Lemmon, E. W.; Huber, M. L.; McLinden, M. O. NIST Standard Reference Database 23: Reference Fluid Thermodynamic and Transport Properties-REFPROP, Version 8.0; National Institute of Standards and Technology, Standard Reference Data Program: Gaithersburg, MD, 2007.
25. Frenkel, M.; Chirico, R. D.; Diky, V. V.; Marsh, K. N.; Dymond, J. H.; Wakeham, W. A.; Stein, S. E.; Königsberger, E.; Goodwin, A. R. H. XML-based IUPAC Standard for Experimental, Predicted, and Critically Evaluated Thermodynamic Property Data Storage and Capture (ThermoML): IUPAC Recommendations 2006. Pure Appl. Chem. 2006, 78, 541-612.
26. Poling, B. E.; Prausnitz, J. M.; O'Connell, J. P. The Properties of Gases and liquids, 5th ed.; McGraw Hill: New York, 2001.
27. Margules, M. Über die Zusammensetzung der gesättigten Dampfe von Mischungen. Sitzungsber. Akad. Wiss. Vienna 1895, 104, 1243-1278. The form of the equation used in TDE is from ref 22, p 8.16.
28. Renon, H.; Prausnitz, J. M. Local Compositions in Thermodynamic Excess Functions for Liquid Mixtures. AIChE J. 1968, 14 (1), 135-144.
29. Redlich, O.; Kister, A. T. Thermodynamics of Nonelectrolyte Solutions - x-y-t relations in a Binary System. Ind. Eng. Chem. 1948, 40, 341-345.
30. Abrams, D. S.; Prausnitz, J. M. Statistical Thermodynamics of Liquid Mixtures: A New Expression for the Excess Gibbs Energy of Partly or Completely Miscible Systems. AIChE J. 1975, 21 (1), 116-128. The form of the equation used in TDE is from ref 22, p. 8.16.
31. Van Laar, J. J. The Vapor Pressure of Binary Mixtures. Z. Phys. Chem. 1910, 72, 723-751.
32. Wilson, G. M. Vapor-Liquid Equilibrium. XI. A New Expression for the Excess Free Energy of Mixing. J. Am. Chem. Soc. 1964, 86, 127-130.
33. Fredenslund, A.; Jones, R. L.; Prausnitz, J. M. Group-contribution estimation of activity coefficients in nonideal liquid mixtures. AIChE J. 1975, 21, 1086-1099.
34. Fredenslund, A., Gmehling, J; Rasmussen, P. Vapor Liquid Equilibrium Using UNIFAC; Elsevier: Amsterdam, 1977.
35. Herington, E. F. G. A thermodynamic test for the internal consistency of experimental data on volatility ratios. Nature 1947, 160, 610-611.
36. Herington, E. F. G. Tests for the consistency of experimental isobaric vapour-liquid equilibrium data. J. Inst. Petrol. 1951, 37, 457-170.
37. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes in C: The Art of Scientific Computing; Cambridge University Press: New York, 1992.
38. Poling, B. E.; Prausnitz, J. M.; O'Connell, J. P. The Properties of Gases and Liquids, 5th ed.; McGraw Hill: New York, 2001; p 6. 28.
39. Redlich, O.; Kwong, J. N. S. On the thermodynamics of solutions. V. An equation of state. Fugacities of gaseous solutions. Chem. Rev. 1949, 44, 233-244.
40. CODATA Key Values for Thermodynamics; Cox, J. D., Wagman, D. D., Medvedev, V. A., Eds.; Hemisphere: New York, 1989.
41. Benson, S. W. Thermochemical Kinetics; Wiley: New York, 1976.
42. Cohen, N.; Benson, S. W. Estimation of heats of formation of organic compounds by additivity methods. Chem. Rev. 1993, 93, 2419-2438.
43. Cohen, N. Revised Group Additivity Values for Enthalpies of Formation (at 298 K) of Carbon-Hydrogen and Carbon-Hydrogen-Oxygen Compounds. J. Phys. Chem. Ref. Data 1996, 25, 1411-1481.
44. Roganov, G. N.; Pisarev, P. N.; Emel'yanenko, V. N.; Verevkin, S. P. Measurement and Prediction of Thermochemical Properties. Improved Benson-type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols. J. Chem. Eng. Data 2005, 50, 1114-1124.
45. Poling, B. E.; Prausnitz, J. M.; O'Connell, J. P. The Properties of Gases and Liquids, 5th ed.; McGraw Hill: New York, 2001; pp 8.73-8.111.