[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to main content

Optimality Criteria for Multiphase Chemical Equilibrium

  • Reference work entry
Encyclopedia of Optimization

Article Outline

Keywords

Problem Formulation

The Special Case of Phase Equilibrium (PEP)

Kuhn–Tucker (KT) Conditions

Alternative Form of KT Conditions

Global Optimality Conditions (Reaction Tangent-Plane Criterion, RTPC)

Chemical Potential Models

Methods of Obtaining

Sensitivity Analysis

Stoichiometric Restrictions

Equilibrium Constraints

Numerical Implementation

See also

References

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Subscribe and save

Springer+ Basic
£29.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or eBook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Chapter
GBP 19.95
Price includes VAT (United Kingdom)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
GBP 1,529.50
Price includes VAT (United Kingdom)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Similar content being viewed by others

References

  1. Alberty RA (1990) Equilibrium distributions of isomer groups in homologous series of hydrocarbons at a specified partial pressure of molecular hydrogen. J Chem Phys 93:5979–5982

    Google Scholar 

  2. Alderight L, Gans P, Ienco A, Peters D, Sabatini A, Vacca A (1999) Hyperquad simulation and speciation (HySS). A utility program for the investigation of equilibria involving soluble and partially soluble species. Coord Chem Rev 184:311–318

    Google Scholar 

  3. Anderson GM, Crerar DA (1993) Thermodynamics in geochemistry: The equilibrium model. Oxford University Press, Oxford

    Google Scholar 

  4. Baker LE, Pierce AC, Luks KD (1982) Gibbs energy analysis of phase equilibria. Soc Petrol Eng 22:731–742

    Google Scholar 

  5. Block U, Hegner B (1976) Development and application of a simulation model for three-phase distillation. AIChE J 22:582

    Google Scholar 

  6. Cheluget EL, Missen RW, Smith WR (1987) Computer calculation of ionic equilibria using species- or reaction-related thermodynamic data. J Phys Chem 91:2428–2432

    Google Scholar 

  7. Harvie CE, Greenberg JP, Weare JH (1987) A chemical equilibrium algorithm for highly non-ideal multiphase systems: Free energy minimization. Geochim Cosmochim Acta 51:1045–1057

    Google Scholar 

  8. Holub R, Vonka P (1976) The equilibrium of gaseous systems. Reidel, London

    Google Scholar 

  9. Jiang Y, Chapman GR, Smith WR (1996) On the geometry of chemical reaction and phase equilibria. Fluid Phase Equilib 118:77–102

    Google Scholar 

  10. Kovitya P (1985) Physical properties of high-temperature plasmas of hydrogen and copper in the temperature range 5000–60000 K. IEEE Trans Plasma Sci PS-13:587–594

    Google Scholar 

  11. Lee YP, Rangaiah GP, Luus R (1999) Phase and chemical equilibrium calculations by direct search optimization. Comput Chem Eng 23:1183–1191

    Google Scholar 

  12. Madeley WD, Toguri JM (1973) Computing chemical equilibrium compositions in multiphase systems. Industr Eng Chem Fundam 12:261–262

    Google Scholar 

  13. McDonald CM, Floudas CA (1997) GLOPEQ: A new computational tool for the phase and chemical equilibrium problem. Comput Chem Eng 21:1–23

    Google Scholar 

  14. McKinnon KIM, Millar C, Mongeau M (1996) Global optimization for the chemical and phase equilibrium problems using interval analysis. State of the Art in Global Optimization. In: Floudas CA, Pardalos PM (eds) Kluwer, Dordrecht, pp 365–381

    Google Scholar 

  15. Michelsen ML (1982) The isothermal flash problem. Part I: Stability. Fluid Phase Equilib 9:1–19

    Google Scholar 

  16. Missen RW, Smith WR (1990) The permanganate-peroxide reaction: Illustration of a stoichiometric restriction. J Chem Educ 67:876–877

    Google Scholar 

  17. Nezbeda I, Kolafa J, Smith WR (1997) Global phase diagrams of binary mixtures: Systematic basis for describing types of phase equilibrium phenomena. J Chem Soc Faraday Trans 93:3073–3080

    Google Scholar 

  18. Nghiem LX, Li YK, Heidemann RA (1985) Application of the tangent plane criterion to saturation pressure and temperature computations. Fluid Phase Equilib 21:39–60

    Google Scholar 

  19. Norval GW, Phillips MJ, Missen RW, Smith WR (1989) Applications of equilibrium sensitivity analysis to aromatization processes. Industr Eng Chem Res 28:1884–1887

    Google Scholar 

  20. Norval GW, Phillips MJ, Missen RW, Smith WR (1991) Constrained chemical equilibrium and incompletely speciied elemental abundance data. Canad J Chem Eng 69:1184–1192

    Google Scholar 

  21. Rao YK (1985) Stoichiometry and thermodynamics of metallurgical processes. Cambridge University Press, Cambridge

    Google Scholar 

  22. Reynolds D, Mulholland AJ, Gomatam J (1997) Calculation of chemical and phase equilibria via simulated annealing. J Math Chem 22:25–37

    Google Scholar 

  23. Royer CA, Smith WR, Beecham JM (1990) Analysis of binding in macromolecular complexes: A generalized approach. Analyt Biochem 191:287–294

    Google Scholar 

  24. Seider WD, Widagdo S (1996) Multiphase equilibria of reactive systems. Fluid Phase Equilib 123:283–303

    Google Scholar 

  25. Smith JV, Missen RW, Smith WR (1993) General optimality criteria for multiphase multireaction chemical equilibrium. AIChE J 39:707–710

    Google Scholar 

  26. Smith WR (1969) The effects of changes in problem parameters on chemical equilibrium calculations. Canad J Chem Eng 47:95–97

    Google Scholar 

  27. Smith WR, Missen RW (1982) Chemical reaction equilibrium analysis: Theory and algorithms. Wiley/Interscience, New York. reprinted with corrections: Krieger, 1991

    Google Scholar 

  28. Smith WR, Missen RW (1988) Strategies for solving the chemical equilibrium problem and an efficient microcomputer-based algorithm. Canad J Chem Eng 66:591–598

    Google Scholar 

  29. Smith WR, Sikaneta I, Missen RW (1998) Chemical reaction stoichiometry (CRS)

    Google Scholar 

  30. Smith WR, Triska B (1994) The reaction ensemble method for the computer simulation of chemical and phase equilibria. I. Theory and basic examples. J Chem Phys 100:3019–3027

    Google Scholar 

  31. Sun AC, Seider WD (1995) Homotopy-continuation method for stability analysis in the global minimization of the Gibbs free energy. Fluid Phase Equilib 103:213–249

    Google Scholar 

  32. Ung S, Doherty MF (1997) Theory of phase equilibria in multireaction systems. Comput Chem Eng 21:1–23

    Google Scholar 

  33. Van Zeggeren F, Storey SH (1970) The computation of chemical equilibria. Cambridge University Press, Cambridge

    Google Scholar 

  34. http://www/uic.edu/~mansoori/_Thermodynamic.Data.and.Property_html. (1999)

Download references

Author information

Authors and Affiliations

Authors

Editor information

Editors and Affiliations

Rights and permissions

Reprints and permissions

Copyright information

© 2008 Springer-Verlag

About this entry

Cite this entry

Smith, W.R., Missen, R.W. (2008). Optimality Criteria for Multiphase Chemical Equilibrium . In: Floudas, C., Pardalos, P. (eds) Encyclopedia of Optimization. Springer, Boston, MA. https://doi.org/10.1007/978-0-387-74759-0_471

Download citation

Publish with us

Policies and ethics