Abstract
The advent of computers in recent years has given considerable impetus to progress in many areas of physical science. This article reviews some aspects of the application of modern computer simulation techniques to studies of the physical chemistry of molten salts.
Keywords
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
Ramsay Memorial (British) Fellow 1971–1973.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
H. Margenau and N. R. Kestner, Theory of Intermolecular Forces, Pergamon Press, Oxford (1971).
S. H. Bauer and R. F. Porter, in: Molten Salt Chemistry (M. Blander, ed.), Interscience Publishers, New York (1964), pp. 607–680.
M. P. Tosi, Advan. Solid State Phys. 16: 1 (1964).
F. H. Stillinger, in: Molten Salt Chemistry (M. Blander, ed.), Interscience Publishers, New York (1964), pp. 1–105.
L. Pauling, J. Am. Chem. Soc. 49: 765 (1927);
see also L. Pauling, Nature of the Chemical Bond, Cornell University Press, Ithaca (1960), Sec. 13.2.
M. Born and J. E. Mayer, Z. Physik 75: 1 (1932).
M. P. Tosi, Advan. Solid State Phys. 16: 1 (1964);
J. C. Slater, Quantum Theory of Solids, McGraw-Hill, New York (1965), Vol. 3, Chap. 9, pp. 206–232;
T. C. Wad-dington, Advan. Inorg. Chem. Radiochem. 1: 157 (1959);
E. A. Guggenheim, Applications of Statistical Mechanics, Clarendon Press, Oxford (1965), Chap. 5.
E. S. Rittner, J. Chem. Phys. 19: 1030(1951).
J. E. Mayer, J. Chem. Phys. 1: 270 (1933).
Y. P. Varshni and R. C. Shukla, J. Chem. Phys. 35: 582 (1961).
A. A. Frost and J. H. Woodson, J. Am. Chem. Soc. 80: 2615 (1958).
F. G. Fumi and M. P. Tosi, J. Phys. Chem. Solids 21: 31 (1964).
M. P. Tosi and F. G. Fumi, J. Phys. Chem. Solids 21: 45 (1964).
L. Pauling, Proc. Roy. Soc. (London) A114: 191 (1927).
J. R. Reitz, R. N. Seitz, and R. W. Genberg, J. Phys. Chem. Solids 19: 73 (1961).
F. A. Cotton and G. Wilkinson, Advanced Inorganic Chemistry, Interscience Publishers, London (1962), pp. 157–159.
A. Rahman, Phys. Rev. 136A: 405 (1964).
L. Verlet, Phys. Rev. 159: 98 (1967).
L. V. Woodcock, Chem. Phys. Lett. 10: 257 (1971).
N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21: 1P87 (1953);
see also W. W. Wood and F. R. Parker, J. Chem. Phys. 27: 720 (1957).
W. W. Wood, J. Chem. Phys. 48: 415 (1968);
also I. R. McDonald, Chem. Phys. Lett. 3: 241 (1969).
H. M. Evjen, Phys. Rev. 39: 675 (1932).
J. Krogh-Moe, J. Østvold, and T. Forland, Acta Chem. Scand. 23: 2421 (1969).
L. V. Woodcock, Ph.D. thesis, University of London (1970).
S. Card and J. P. Valleau, J. Chem. Phys. 52: 6232 (1970).
P. P. Ewald, Ann. Phys. (Paris) 21: 1087 (1921).
A. A. Barker, Australian J. Phys. 18: 119(1965).
S. G. Brush, H. L. Sahlin, and E. Teller, J. Chem. Phys. 45: 2102 (1966).
L. V. Woodcock and K. Singer, Proc. Culham Conf. Computational Physics, Paper No. 25, H.M.S.O. (1969).
L. V. Woodcock and K. Singer, Trans. Faraday Soc. 67: 12 (1971).
M. J. L. Sangster and M. Dixon, to be published.
J. O. Hirchfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids, Wiley, New York (1954), pp. 134–136.
T. L. Hill, Statistical Mechanics, McGraw-Hill, New York (1956), Chap. 4, pp. 97–121.
W. G. Hoover and F. H. Ree, J. Chem. Phys. 49: 3609 (1968).
D. R. Squire and W. G. Hoover, J. Chem. Phys. 50: 701 (1969).
J. G. Kirkwood, J. Chem. Phys. 18: 380(1950).
E. Gosling and K. Singer, J. Chem. Soc. Faraday Trans. Part II 69: 1004 (1973).
J. P. Valleau and W. Whittington, J. Chem. Soc. Faraday Trans. Part II 69: 1009 (1973).
R. Zwanzig, Ann. Rev. Phys. Chem. 16: 67 (1965).
S. Harris, Mol. Phys. 23: 861 (1972).
B. J. Alder, D. M. Gass, and T. E. Wainwright, J. Chem. Phys. 53: 3813 (1970);
L. Verlet in Molecular Motions in Liquids, J. Lascombe, ed., Reidel Publ. Co., Dordrecht, Holland (1973).
R. G. Gordon, J. Chem. Phys. 43: 1307 (1965).
R. G. Gordon, Advan. Mag. Res. 3: 1 (1968).
J. H. R. Clarke, S. Miller, and L. V. Woodcock, Proc. Conf. Molecular Motions in Liquids, University of Paris, Orsay, July 1973 (to be published).
J. W. E. Lewis, K. Singer, and L. V. Woodcock, J. Chem. Soc. Faraday Trans. II (in press).
D. Adams and K. Singer (private communication).
B. Larsen, T. Førland, and K. Singer (in press).
J. W. E. Lewis (unpublished results).
H. A. Levy and M. D. Danford, in: Molten Salt Chemistry (M. Blander, ed.), Inter-science Publishers, New York (1964), pp. 109–125.
L. V. Woodcock, Nature (Phys. Lett.) 232: 63 (1971).
L. V. Woodcock, Proc. Roy. Soc. (London) A328: 83 (1972).
D. I. Page and K. Mika, J. Phys. (C) 4: 3034 (1971).
L. V. Woodcock, Z. Naturforsch. 26a: 287 (1971).
V. A. Maroni, E. J. Hathaway, and E. J. Cairns, J. Chem. Phys. 75: 155 (1971);
V. A. Maroni, J. Chem. Phys. 75: 4789 (1971);
see also M. Bredig, in: Structure and Properties of Molten Salts (G. Mamantov, ed.), Marcel Dekker, New York (1967).
B. R. Sundheim and L. V. Woodcock, Chem. Phys. Lett. 15: 191 (1972).
A. Rahman, R. H. Fowler, and A. H. Narten, J. Chem. Phys. 57: 3010 (1972).
G. E. Blomgren, Ann. N.Y. Acad. Sci. 79: 781 (1960);
D. A. McQuarrie, J. Phys. Chem. 66: 1508 (1962);
H. Bloom and J. O’M. Bockris, in: Fused Salts (B. R. Sundheim, ed.), McGraw-Hill, New York (1964), p. 14.
H. Reiss, S. W. Mayer, and J. L. Katz, J. Chem. Phys. 35: 820 (1961);
M. Blander, Advan. Chem. Phys. 11: 83 (1967).
L. V. Woodcock, Proc. Conf. Computer Simulation, San Diego, 1972, Sec. IV, Physical Science, Vol. 1, pp. 847–852.
T. L. Hill, Statistical Mechanics, McGraw-Hill, New York (1956), Chap. 8, pp. 354–392.
L. V. Woodcock (unpublished results).
J. H. R. Clarke and L. V. Woodcock, J. Chem. Phys. 57: 1006 (1972).
S. Miller, Thesis, University of Southampton (1974).
H. Bloom and J. O’M. Bockris, in: Fused Salts (B. R. Sundheim, ed.), McGraw-Hill, New York (1964), pp. 1–62.
D. A. McQuarrie, J. Phys. Chem. 66: 1508 (1962).
I. G. Mungulesur and G. H. Vasu, Rev. Roumaine Chem. 11: 681 (1966).
G. E. Blomgren, Ann. N.Y. Acad. Sci. 79: 781 (1960).
C. M. Carlson, H. Eyring, and T. Ree, Proc. Nat. Acad. Sci. U.S. 46: 333 (1960).
R. Vilcu and C. Misdolea, J. Chem. Phys. 46: 906 (1967).
J. O’M. Bockris and N. E. Richards, Proc. Roy. Soc. (London) A24a: 44 (1957).
J. O’M. Bockris and G. W. Hooper, Disc. Faraday Soc. 32: 218 (1961).
T. Forland, in: Fused Salts (B. R. Sundheim, ed.), McGraw-Hill, New York (1964), pp. 73–78.
B. R. Sundheim, in: Fused Salts (B. R. Sundheim, ed.), McGraw-Hill, New York (1964), pp. 233–247.
S. A. Rice, Trans. Farad. Soc. 58: 499 (1962).
B. Berne and S. A. Rice, J. Chem. Phys. 40: 1347 (1964).
S. A. Rice and P. Gray, Statistical Mechanics of Simple Liquids, Interscience Publishers, London (1965), Chap. 6.
J. G. Kirkwood, J. Chem. Phys. 14: 180 (1946).
S. E. Smedley and L. V. Woodcock, J. Chem. Soc. Faraday Trans. II 69: 955 (1974).
J. W. Lewis (unpublished data).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1975 Plenum Press, New York
About this chapter
Cite this chapter
Woodcock, L.V. (1975). Molecular Dynamics Calculations on Molten Ionic Salts. In: Braunstein, J., Mamantov, G., Smith, G.P. (eds) Advances in Molten Salt Chemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-8270-0_1
Download citation
DOI: https://doi.org/10.1007/978-1-4615-8270-0_1
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4615-8272-4
Online ISBN: 978-1-4615-8270-0
eBook Packages: Springer Book Archive