Skip to main content

Molecular Dynamics Simulations of Aqueous Ionic Solutions

  • Chapter

Part of the book series: NATO ASI Series ((ASIC,volume 205))

Abstract

The general principles of Molecular Dynamics (MD) computer simulations are briefly sketched. Models used in simulations of aqueous ionic solutions are reviewed and static and dynamic results obtained from such simulations are discussed and compared with experimental ones.

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

Buying options

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

Learn about institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. B.J. Alder and T.E. Wainwright, J.Chem.Phys. 31, 459 (1959)

    Article  CAS  Google Scholar 

  2. N. Metropolis, A.W. Rosenbluth, M.N.Rosenbluth, A.H.Teller and E.Teller, J.Chem.Phys. 21, 1087 (1953)

    Article  CAS  Google Scholar 

  3. E.E. Polymeropoulos, P. Bopp, J.Brickmann, L.Jansen and R.Block, Phys.Rev. A 31, 3565 (1985)

    Google Scholar 

  4. E. Clementi and G. Corongiu, Int.J.Quant.Chem.Symp. 10, 31 (1983)

    CAS  Google Scholar 

  5. J. Detrich, G. Corongiu and E. Clementi, Int.J.Quant.Chem. 18, 701 (1984)

    CAS  Google Scholar 

  6. P. Habitz and E. Clementi, J.Chem.Phys.. 87, 2815 (1983)

    Article  Google Scholar 

  7. P.Habitz, P. Bagus, P. Siegbahn and E. Clementi, Int.J.Quant.Chem. 23, 1803 (1983)

    Article  CAS  Google Scholar 

  8. P. Bopp, G. Jancso and K. Heinzinger, Chem.Phys.Letters 98, 129 (1983)

    Article  CAS  Google Scholar 

  9. P.P. Ewald, Ann.Physik 64, 253 (1921)

    Article  Google Scholar 

  10. J.A. Barker and R.O. Watts, Chem.Phys.Lettres 3, 144 (1969)

    Article  CAS  Google Scholar 

  11. W.B. Street, D.J. Tildesley and G. Saville, ACS Symposion Series, 86, 144 (1978)

    Article  Google Scholar 

  12. D.J. Adams, E.M. Adams and G.J. Hills, Mol.Phys. 38,387 (1979); D. J.Adams, J.Chem.Phys. 78, 2585 (1983)

    Article  Google Scholar 

  13. M. Mezei, Chem.Phys.Letters, 74, 105 (1980)

    Article  CAS  Google Scholar 

  14. L.R. Pratt and S.W. Haan, J.Chem.Phys. 74, 1864 (1981)

    Article  CAS  Google Scholar 

  15. D. Levesque, this volume

    Google Scholar 

  16. A list of available programs and other helpful informations about activities in the field of simulations are found in an informal newslettre ‘Information Quarterly for Com¬puter Simulations of Condensed Phases’ (CCP5 Newslettre) edited by W.Smith and M.Leslie, Science and Engineering Research Council, Daresbury Laboratory, Dares- bury, Warrington WA4 4AD, Great Britain

    Google Scholar 

  17. B. J. Berne and P. Pechukas, J.Chem.Phys. 56, 4213 (1972)

    Article  CAS  Google Scholar 

  18. J.G. Gay and B.J. Berne, J.Chem.Phys. 74, 3316 (1981)

    Article  CAS  Google Scholar 

  19. F.H. Stillinger and A. Rahman, J.Chem.Phys. 60, 1545 (1974)

    Article  CAS  Google Scholar 

  20. O. Matsuoka, E. Clementi, M. Yoshimine, J.Chem.Phys. 64, 1351 (1976)

    Article  CAS  Google Scholar 

  21. W.L. Jorgensen, J. Chandrasekhar, J.D.Madura, R.W.Impey and M.L.Klein, J.Chem.Phys. 79, 926 (1983)

    Article  CAS  Google Scholar 

  22. H.L. Lemberg and F.H. Stillinger, J.Chem.Phys. 62,1677 (1975) F. H.Stillinger and A.Rahman, J.Chem.Phys. 68, 666 (1978)

    Article  CAS  Google Scholar 

  23. J.R. Reimers and R.O. Watts, Chem.Phys. 91,201 (1984); R.O.Watts, Chem.Phys. 26, 367 (1977)

    Article  Google Scholar 

  24. K. Toukan and A. Rahman, Phys.Rev. B 31, 2643 (1985)

    Google Scholar 

  25. G. G. Lie and E. Clementi, Phys.Rev.A, 33, 2679 (1986)

    Article  CAS  Google Scholar 

  26. L.X. Dang and B.M. Pettitt, submitted

    Google Scholar 

  27. P. Bopp, Chem.Phys., 106, 205 (1986)

    Article  CAS  Google Scholar 

  28. C. L. Kong J.Phys.Chem. 59, 2461 (1973)

    Google Scholar 

  29. G. Jancso and P. Bopp, Z.Naturforsch. 38a, 206 (1983)

    Google Scholar 

  30. G. D. Carney, L.A.Curtiss and S.R. Langhoff, J.Mol.Spectry. 61, 371 (1976)

    Article  CAS  Google Scholar 

  31. E. B. Wilson, J.C. Decius and P.C. Cross, Molecular Vibrations, McGraw Hill, New York 1955

    Google Scholar 

  32. P. Demontis, G.B. Suffritti, E.S. Fois and A. Gamba, J.Mol.Struct. THEOCHEM 21,201 (1985); Chem.Phys.Letters 127, 456 (1986)

    Article  Google Scholar 

  33. F. H. Stillinger and C.W. David, J.Chem.Phys. 69, 1473 (1978)

    Article  CAS  Google Scholar 

  34. M.D. Morse and S.A. Rice, J.Chem.Phys. 76, 650 (1982)

    Article  CAS  Google Scholar 

  35. M. Neumann, Mol.Phys. 57,97 (1986) and work in progress

    Article  CAS  Google Scholar 

  36. L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaka 1948

    Google Scholar 

  37. D. G. Bounds and P.J. Bounds, Mol.Phys. 50,25 (1983); ibid 50, 1125 (1983)

    Article  CAS  Google Scholar 

  38. Gy.I. Szász and K. Heinzinger, Z.Naturforsch. 34a, 840 (1979)

    Google Scholar 

  39. H. J. Böhm and I.R. McDonald, J.Chem.Soc., Faraday Trans.2 80, 887 (1984)

    Article  Google Scholar 

  40. G. Heinje, Thesis, Philipps Universität Marburg, 1986

    Google Scholar 

  41. G. Alagona, C. Ghio and P. Kollman, JACS 108, 185 (1986)

    Article  CAS  Google Scholar 

  42. A. Skerra and J. Brickmann, work in progress

    Google Scholar 

  43. K.S. Kim, H.L. Nguyen, P.K. Swaminathan and E. Clementi, J.Chem.Phys. 89, 2870 (1985)

    Article  CAS  Google Scholar 

  44. N. Anastasiou, D. Fincham and K. Singer, J.Chem.Soc., Faraday Trans.2 79, 1639 (1983)

    Article  CAS  Google Scholar 

  45. G. Barabino, C. Gavotti and M. Marchesi, Chem.Phys.Letters 104, 478 (1984)

    Article  CAS  Google Scholar 

  46. N.I. Christou, J.S. Whitehouse, D. Nichols and N.G. Parsonage, Faraday Symp.Chem.Soc. 16, 139 (1981)

    Article  Google Scholar 

  47. B. Joenson, Chem.Phys.Letters 82, 520 (1981)

    Article  Google Scholar 

  48. C. Y. Lee, J.A. McCammon and P.J. Rossky, J.Chem.Phys. 80, 4448 (1984)

    Article  CAS  Google Scholar 

  49. R. Sonnenschein and K. Heinzinger, Chem.Phys.Letters 102, 550 (1983)

    Article  CAS  Google Scholar 

  50. E. Spohr and K. Heinzinger, Chem.Phys.Lettres 123, 218 (1986)

    Article  CAS  Google Scholar 

  51. G. Jancsó, K. Heinzinger and P. Bopp, Z.Naturforsch. 40a, 1235 (1985)

    Google Scholar 

  52. Gy.I. Szász, K. Heinzinger and W.O. Riede, Z.Naturforsch. 36a, 1067 (1981)

    Google Scholar 

  53. Gy.I. Szäsz and K. Heinzinger, Z.Naturforsch. 38a, 214 (1983)

    Google Scholar 

  54. M. Mezei and D.L. Beveridge, J.Chem.Phys. 74, 6902 (1981)

    Article  CAS  Google Scholar 

  55. D.L. Beveridge, M. Mezei, P.K. Mehrota, F.T. Marchese, G.R. Shanker, T. Vasu and S. Swaminathan, in: Molecular-Based Studies of Fluids, ( J.M. Haile and G.A. Mansoori, Eds.) The American Chemical Society, Washington 1983

    Google Scholar 

  56. R.W. Impey, P.A. Madden and I.R. McDonald, J.Phys.Chem. 87, 5071 (1983)

    Article  CAS  Google Scholar 

  57. D.G. Bounds, Mol.Phys. 54, 1335 (1985)

    Article  CAS  Google Scholar 

  58. P. Bopp, W. Dietz and K. Heinzinger, Z.Naturforsch. 34a, 1424 (1979)

    CAS  Google Scholar 

  59. W. Dietz, W.O. Riede and K. Heinzinger, Z.Naturforsch. 37a, 1038 (1982)

    CAS  Google Scholar 

  60. M.M. Probst, T. Radnai, K. Heinzinger, P. Bopp and B.M. Rode, J.Phys.Chem. 89, 753 (1985)

    Article  CAS  Google Scholar 

  61. P. Bopp, I. Okada, H. Ohtaki and K. Heinzinger, Z.Naturforsch. 40a, 116 (1985)

    CAS  Google Scholar 

  62. M.F. Mills, J.R. Reimers and R.O Watts, Mol.Phys. 57, 777 (1986)

    Article  CAS  Google Scholar 

  63. N.A. Hewish, G.W. Neilson and J.E. Enderby, Nature,Lond., 297,138 (1982); G.Neilson and J.E. Enderby, Proc.Royal Soc.A 353, 390 (1983)

    Article  CAS  Google Scholar 

  64. G. Palinkas and K. Heinzinger, Chem.Phys.Letters, 251, 126 (1986)

    Google Scholar 

  65. A. Corrias, A. Musinu and G. Pinna, Chem.Phys.Letters 120, 295 (1985)

    Article  CAS  Google Scholar 

  66. A.P. Copestake, G.W. Neilson and J.E. Enderby, J.Phys. C 18, 4211 (1985)

    Google Scholar 

  67. S. Cummings, J.E. Enderby, G.W. Neilson, J.R. Newsome, R.A. Howe, W.S. Howells and A. K. Soper, Nature 287, 714 (1980)

    Article  CAS  Google Scholar 

  68. Gy.I. Szász, W. Dietz, K. Heinzinger, G. Pálinkas and T. Radnai, Chem.Phys.Letters 92, 388 (1982)

    Article  Google Scholar 

  69. F. Lantelme and P. Turq, J.Chem.Phys. 77, 3177 (1982)

    Article  CAS  Google Scholar 

  70. J.R. Newsome, G.W. Neilson and J.E. Enderby, J.Phys. C 13, L923 (1980)

    Google Scholar 

  71. K. Heinzinger, Pure and Appl.Chem. 57, 1031 (1985)

    Article  CAS  Google Scholar 

  72. G. Janesó, P. Bopp and K. Heinzinger, Chem.Phys. 85, 377 (1984)

    Article  Google Scholar 

  73. R.W. Impey, M. L.Klein and I.R. M.Donald, J.Chem.Phys. 74, 647 (1981)

    Article  CAS  Google Scholar 

  74. C. Pangali, M. Rao and B.J. Berne, Mol.Phys. 40, 661 (1980)

    Article  CAS  Google Scholar 

  75. F.H. Stillinger and A. Rahman, J.Chem.Phys. 61, 4973 (1974)

    Article  CAS  Google Scholar 

  76. H. Kleeberg and W.A. P. Luck, private communication

    Google Scholar 

  77. R.M. Badger and S.H. Bauer, J.Chem.Phys. 5, 839 (1937)

    Article  CAS  Google Scholar 

  78. K. Heinzinger and P.C. Vogel, Z.Naturforsch. 31a, 463 (1976)

    Google Scholar 

  79. L.X. Dang, Thesis, University of California, Irvine, 1985

    Google Scholar 

  80. M. Wolfsberg and M.J. Stern, Pure Appl.Chem. 8, 225 (1964)

    Article  CAS  Google Scholar 

  81. B.B. Benson and C.E. Klotz, J.Chem.Phys. 38,890 (1963); B. B.Benson, D.Kraus and M.A. Peterson, J.Solution Chem. 8,655 (1979); B.B.Benson and D.Kraus, J.Solution Chem. 9, 895 (1980)

    Article  Google Scholar 

  82. J. Mucitelli and W.Y. Wen, J.Solution Chem. 7, 257 (1978)

    Article  Google Scholar 

  83. E. Spohr and K. Heinzinger, J.Chem.Phys. 84, 2304 (1986)

    Article  CAS  Google Scholar 

  84. S. Hollo way and K.H. Bennemann, Surface Science 101, 327 (1980)

    Article  CAS  Google Scholar 

  85. E. Spohr, Thesis, Johannes Gutenberg Universität Mainz, 1986

    Google Scholar 

  86. S.L. Fornili, D.P. Vercauteren and E. Clementi, J.Biomol.Struct.Dyn. 1, 1281 (1984)

    CAS  Google Scholar 

  87. U. Kappas, W. Fischer, E.E. Polymeropoulos and J. Brickmann, J. theor. Biol. 112, 459 (1985)

    Article  CAS  Google Scholar 

  88. D.H.J. Mckay, P.H. Berens, K.R. Wilson and A.T. Hagler, Biophys.J. 46, 229 (1984)

    Article  Google Scholar 

  89. D.W. Urry, Proc.Natl.Acad.Sci. 69, 1610 (1972)

    Article  CAS  Google Scholar 

  90. R.W. Impey, P.A. Madden and I.R. McDonald, Mol.Phys. 46, 513 (1982)

    Article  CAS  Google Scholar 

  91. L. Endom, H.G. Hertz, B. Thuel and M.D. Zeidler, Ber.Bunsen.Phys.Chem. 71, 1008 (1967)

    CAS  Google Scholar 

  92. M.I. Emelyanov, Zhurn.Struct.Khim. 6, 295 (1965)

    CAS  Google Scholar 

  93. D.W. McCall and D.C. Douglas, J.Phys.Chem. 69, 2001 (1965)

    Article  CAS  Google Scholar 

  94. D.W. McCall and D.C. Douglas, J.Phys.Chem. 69, 2001 (1965)

    Article  CAS  Google Scholar 

  95. J.O. Burgman, J. Sciensci and K. Skold, Phys.Rev. 170, 808 (1968)

    Article  CAS  Google Scholar 

  96. G.E. Walrafen, J.Chem.Phys. 40, 3249 (1964)

    Article  CAS  Google Scholar 

  97. B. Curnutte and A. Williams, in: Structure of Water and Aqueous Solutions, edited by W.A.P. Luck, Verlag Chemie, Weinheim 1974

    Google Scholar 

  98. A. J.Dianoux, this volume

    Google Scholar 

  99. M.G. Sceats and S..Rice, J.Chem.Phys. 72, 3236 (1980)

    Article  CAS  Google Scholar 

  100. T. Rádnai, G. Pálinkás, Gy.I. Szász and K. Heinzinger, Z.Naturforsch. 36a, 1076 (1981)

    Google Scholar 

  101. G. Jancsó, P. Bopp and K. Heinzinger, Hungarian Academy of Sciences, Report No. KFKI-1977–101 (1977)

    Google Scholar 

  102. P. Bopp, unpublished results

    Google Scholar 

  103. Gy.I. Szasz, K. Heinzinger and W. O. Riede, Ber.Bunsen.Phys.Chem. 85, 1056 (1981)

    CAS  Google Scholar 

  104. W.A.P. Luck in Structure of Water and Aqueous Solutions, edited by W.A.P. Luck, Verlag Chemie, Weinheim 1974

    Google Scholar 

  105. H. Kleeberg, G. Heinje and W.A.P Luck, J.Phys.Chem, in press

    Google Scholar 

  106. O. Kristiansson, A. Eriksson and J. Lindgren, Acta.Chem.Scand. Ser.A 38,609 (1984) and work in progress

    Article  Google Scholar 

  107. D. Schiöberg and W.A.P. Luck, J.Chem.Soc. Faraday Trans. 75, 762 (1979)

    Article  Google Scholar 

  108. Gy.I. Szász and K. Heinzinger, J.Chem.Phys. 79, 3467 (1983)

    Article  Google Scholar 

  109. J.M. Caillol, D. Levesque and J.J. Weis, preprint ORSAY 86/23

    Google Scholar 

  110. M.M. Probst, P. Bopp, K. Heinzinger and B.M. Rode, Chem.Phys.Letters 106, 317 (1984)

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Editor information

Editors and Affiliations

Rights and permissions

Reprints and permissions

Copyright information

© 1987 D. Reidel Publishing Company

About this chapter

Cite this chapter

Bopp, P. (1987). Molecular Dynamics Simulations of Aqueous Ionic Solutions. In: Bellissent-Funel, MC., Neilson, G.W. (eds) The Physics and Chemistry of Aqueous Ionic Solutions. NATO ASI Series, vol 205. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3911-0_7

Download citation

  • DOI: https://doi.org/10.1007/978-94-009-3911-0_7

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8236-5

  • Online ISBN: 978-94-009-3911-0

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics