Skip to main content

The Calculation of Free Energies Using Computer Simulation

  • Chapter
The Physics of Superionic Conductors and Electrode Materials

Part of the book series: NATO Advanced Science Institutes Series ((ASIB,volume 92))

Abstract

In the study of the thermodynamics of model systems there are two related questions which are of primary importance,

  1. a)

    what is the equilibrium state of the system given certain constraints for example, that the pressure and temperature be constant, and

  2. b)

    where are the phase transitions, if any, located with respect to the constraints?

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

Access this chapter

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 39.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 54.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. See the lecture by S. de Leeuw, page of these proceedings.

    Google Scholar 

  2. D.J. Adams, page of these proceedings.

    Google Scholar 

  3. J.P. Hansen, L. Verlet, Phys.Rev. 184, (1969) 151.

    Article  ADS  Google Scholar 

  4. J.P. Valleau, G.M. Torrie in Modern Theoretical Chemistry, ed. B.J. Berne, Vo1.5, Chapter 5 (Plenum, 1977) and references therein.

    Google Scholar 

  5. I.R. McDonald, K. Singer, J.Chem.Phys., 50 (1969) 2308.

    Article  ADS  Google Scholar 

  6. G.M. Torrie, J.P. Valleau, Chem.Phys. Letts., 28, (1974) 578.

    Article  ADS  Google Scholar 

  7. G.M. Torrie, J.P. Valleau, J.Comp.Phys., 23 (1977) 187.

    Article  ADS  Google Scholar 

  8. J.P. Valleau, D.M. Card, J.Chem.Phys., 57 (l972) 5457.

    Google Scholar 

  9. G. Jacucci, N. Quirke, Molec.Phys., 40 (1980) 1005.

    Article  ADS  Google Scholar 

  10. N.F. Carnaham, K.E. Starling, J.Chem.Phys., 51 (1969) 635.

    Article  ADS  Google Scholar 

  11. T. Boublik, I. Nezbeda, Cyem.Phys.Letts., 46 (1977) 315.

    Article  ADS  Google Scholar 

  12. P.S.Y. Cheung, J.G. Powles, 30 (1975) 921.

    Google Scholar 

  13. F. Kohler, N. Quirke, J.W. Perram, J.Chem.Phys., 71 (1979) 4128.

    Google Scholar 

  14. J. Fischer, J.Chem.Phys., 72 (1980) 5371.

    Article  ADS  Google Scholar 

  15. N. Quirke, G. Jacucci (unpiE1ished work).

    Google Scholar 

  16. G. Jacucci, M. Ronchetti, Solid.State.Comm. 33 (1980) 35.

    Article  ADS  Google Scholar 

  17. D.R. Squire, W.G. Hoover, J.Chem.Phys.., 50 (1969) 701.

    Google Scholar 

  18. C.H. Bennett, J.Comp.Phys., 22 (1976) 245

    Article  ADS  Google Scholar 

  19. D.J. Adams, Molec.Phys., 29 (1975) 307.

    Article  ADS  Google Scholar 

  20. L.A. Rowley, D. Nicholson, N.G. Parsonage, J.Comp.Phys. 17 (1975) 401.

    Google Scholar 

  21. G.E. Normann, U.S. Filinov, High.Temp. USSR, 7 (1969) 216.

    Google Scholar 

  22. D.J. Adams, Molec.Phys., 32 (1976) 647.

    Article  ADS  Google Scholar 

  23. D.J. Adams, Molec.Phys., 9 (1979) 211.

    Article  ADS  Google Scholar 

  24. M. Mezei, Molec.Phys., 40 (1980) 901.

    Article  ADS  Google Scholar 

  25. B. Widom, J.Chem.Phys., 59 (1963) 2808.

    Article  ADS  Google Scholar 

  26. D.J. Adams, Molec.Phys., 28 (1974) 1241.

    Article  ADS  Google Scholar 

  27. S. Romano, K. Singer, Molec.Phys., 37 (1979) 1765.

    Article  ADS  Google Scholar 

  28. J.G. Powles (1980). Accepted for publication in Molecular Physics.

    Google Scholar 

  29. J.V.L. Singer, K. Singer, Molec.Phys., 24 (1972) 357.

    Article  ADS  Google Scholar 

  30. H.C. Anderson, J.Chem.Phys., 72 (1980) 2384.

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Editor information

Editors and Affiliations

Rights and permissions

Reprints and permissions

Copyright information

© 1983 Plenum Press, New York

About this chapter

Cite this chapter

Quirke, N. (1983). The Calculation of Free Energies Using Computer Simulation. In: Perram, J.W. (eds) The Physics of Superionic Conductors and Electrode Materials. NATO Advanced Science Institutes Series, vol 92. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-4490-2_11

Download citation

  • DOI: https://doi.org/10.1007/978-1-4684-4490-2_11

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4684-4492-6

  • Online ISBN: 978-1-4684-4490-2

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics