Self-consistent-field calculation of structures and static properties of the solid-fluid interface: Paraffinlike molecule systems

Xiang-Yang Liu; P. Bennema

doi:10.1103/PhysRevE.48.2006

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Self-consistent-field calculation of structures and static properties of the solid-fluid interface: Paraffinlike molecule systems

Xiang-Yang Liu and P. Bennema

Research Institute for Materials, Laboratory of Solid State Chemistry, Faculty of Science, University of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands

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Phys. Rev. E 48, 2006 – Published 1 September, 1993

DOI: https://doi.org/10.1103/PhysRevE.48.2006

Abstract

The interfacial structure and interfacial properties were investigated within the framework of an inhomogeneous cell model, using self-consistent-field calculations. For interfacial systems consisting of completely flexible chain molecules, profiles of the segment density of fluid molecules vanish exponentially versus distance z from the solid surface. It can be shown that the structure of the solid-fluid interface can be characterized by two key factors: the surface scaling factor $C_{l}^{*}$ and the characteristic thickness of the interface $n^{*}$ . In contrast, the exponential law cannot be applied to interfacial systems consisting of molecules with somewhat rigid chains. For those systems, the ordering and the layering of chain molecules occur at the solid-fluid interface, due to the energy and the entropy effect. In addition to the factor $C_{l}^{*}$ , the structure of the solid-fluid interface of the system may qualitatively be related to half of the chain length of solute molecules and of solvent molecules. Finally, the calculated values of $C_{l}^{*}$ are compared with the experimental ones for a variety of n-paraffin systems. The results are very satisfactory.

References (29)

X. Y. Liu and P. Bennema, J. Chem. Phys. 97, 3600 (1992).
X. Y. Liu and P. Bennema, J. Chem. Phys. 98, 5863 (1993).
X. Y. Liu, Surf. Sci. 290, 403 (1993).
X. Y. Liu, J. Chem. Phys. 98, 8154 (1993).
P. Bennema, X. Y. Liu, K. Lewtas, R. D. Tack, J. J. M. Rijpkema and K. J. Roberts, J. Cryst. Growth 121, 679 (1992).
P. Bennema, in Handbook on Crystal Growth, edited by D. T. J. Hurle (North-Holland, Amsterdam, in press).
X. Y. Liu, P. Bennema, and J. P. van der Eerden, Nature (London) 356, 778 (1992).
X. Y. Liu, Phys. Rev. B 48, 1825 (1993).
X. Y. Liu, P. van Hoof and P. Bennema, Phys. Rev. Lett. 71, 109 (1993).
J. Q. Broughton and F. F. Abraham, Chem. Phys. Lett. 71, 456 (1980).
J. Q. Broughton and G. H. Gilmer, J. Chem. Phys. 79, 5095 (1983); ibid. 79, 5105 (1983); ibid. 79, 5119 (1983); ibid. 84, 5741 (1986); ibid. 84, 5749 (1986); ibid. 84, 5759 (1986).
A. Bonissent, in Interfacial Aspects of Phase Transformation, edited by B. Mutaftschiev (Reidel, Dordrecht, 1982).
U. Landman, C. S. Brown and C. L. Cleveland, Phys. Rev. Lett. 45, 2032 (1980).
E. T. Chen, R. N. Barnett and U. Landman, Phys. Rev. B 40, 924 (1989).
J. D. Weeks, J. Chem. Phys. 67, 3106 (1977).
O. Guiselin, L. T. Lee, B. Farnoux and A. Lapp, J. Chem. Phys. 95, 4632 (1991).
H. K. Christenson, W. R. Gruen, R. G. Horn and J. N. Israelachvili, J. Chem. Phys. 87, 1834 (1987).
(a) T. Pakula, J. Chem. Phys. 95, 4685 (1991); (b) T. Pakula and E. B. Zhulina, ibid. 95, 4691 (1991).
T. K. Xia, Jia Ouyang, M. W. Ribarsky and U. Landman, Phys. Rev. Lett. 69, 1967 (1992).
J. M. H. M. Scheutjens and G. J. Fleer, J. Phys. Chem. 83, 1619 (1979); ibid. 84, 178 (1979).
O. A. Evers, J. M. H. M. Scheutjens and G. J. Fleer, Macromolecules 23, 5221 (1990); J. M. ibid. 24, 5558 (1991).
J. M. H. M. Scheutjens and G. J. Fleer, Macromolecules 18, 1882 (1985).
F. A. M. Leermakers and J. M. H. M. Scheutjens, J. Chem. Phys. 89, 3264 (1988); J. M. ibid. 89, 6912 (1988); J. M. ibid. 93, 7417 (1989).
S. R. Fowler and E. A. Guggenheim, Statistical Thermodynamics (Cambridge University Press, London, 1960).
P. Bennema and J. P. van der Eerden, in Morphology of Crystals, Part A, edited by I. Sunagawa (Terra Scientific, Tokyo, 1987), p. 1.
M. G. Broadhurst, J. Res. Natl. Bur. Stand. A 66, 241 (1962).
A. S. Wingrove and R. L. Caret, Organic Chemistry (Harper & Row, New York, 1981).
M. Couto, X. Y. Liu, H. Meekes, and P. Bennema (unpublished).
B. Simon, A. Grassi and R. Boistelle, J. Cryst. Growth 26, 77 (1974).

[c1] X. Y. Liu and P. Bennema, J. Chem. Phys. 97, 3600 (1992).

[c2] X. Y. Liu and P. Bennema, J. Chem. Phys. 98, 5863 (1993).

[c3] X. Y. Liu, Surf. Sci. 290, 403 (1993).

[c4] X. Y. Liu, J. Chem. Phys. 98, 8154 (1993).

[c5] P. Bennema, X. Y. Liu, K. Lewtas, R. D. Tack, J. J. M. Rijpkema and K. J. Roberts, J. Cryst. Growth 121, 679 (1992).

[c6] P. Bennema, in Handbook on Crystal Growth, edited by D. T. J. Hurle (North-Holland, Amsterdam, in press).

[c7] X. Y. Liu, P. Bennema, and J. P. van der Eerden, Nature (London) 356, 778 (1992).

[c8] X. Y. Liu, Phys. Rev. B 48, 1825 (1993).

[c9] X. Y. Liu, P. van Hoof and P. Bennema, Phys. Rev. Lett. 71, 109 (1993).

[c10] J. Q. Broughton and F. F. Abraham, Chem. Phys. Lett. 71, 456 (1980).

[c11] J. Q. Broughton and G. H. Gilmer, J. Chem. Phys. 79, 5095 (1983); ibid. 79, 5105 (1983); ibid. 79, 5119 (1983); ibid. 84, 5741 (1986); ibid. 84, 5749 (1986); ibid. 84, 5759 (1986).

[c12] A. Bonissent, in Interfacial Aspects of Phase Transformation, edited by B. Mutaftschiev (Reidel, Dordrecht, 1982).

[c13] U. Landman, C. S. Brown and C. L. Cleveland, Phys. Rev. Lett. 45, 2032 (1980).

[c14] E. T. Chen, R. N. Barnett and U. Landman, Phys. Rev. B 40, 924 (1989).

[c15] J. D. Weeks, J. Chem. Phys. 67, 3106 (1977).

[c16] O. Guiselin, L. T. Lee, B. Farnoux and A. Lapp, J. Chem. Phys. 95, 4632 (1991).

[c17] H. K. Christenson, W. R. Gruen, R. G. Horn and J. N. Israelachvili, J. Chem. Phys. 87, 1834 (1987).

[c18] (a) T. Pakula, J. Chem. Phys. 95, 4685 (1991); (b) T. Pakula and E. B. Zhulina, ibid. 95, 4691 (1991).

[c19] T. K. Xia, Jia Ouyang, M. W. Ribarsky and U. Landman, Phys. Rev. Lett. 69, 1967 (1992).

[c20] J. M. H. M. Scheutjens and G. J. Fleer, J. Phys. Chem. 83, 1619 (1979); ibid. 84, 178 (1979).

[c21] O. A. Evers, J. M. H. M. Scheutjens and G. J. Fleer, Macromolecules 23, 5221 (1990); J. M. ibid. 24, 5558 (1991).

[c22] J. M. H. M. Scheutjens and G. J. Fleer, Macromolecules 18, 1882 (1985).

[c23] F. A. M. Leermakers and J. M. H. M. Scheutjens, J. Chem. Phys. 89, 3264 (1988); J. M. ibid. 89, 6912 (1988); J. M. ibid. 93, 7417 (1989).

[c24] S. R. Fowler and E. A. Guggenheim, Statistical Thermodynamics (Cambridge University Press, London, 1960).

[c25] P. Bennema and J. P. van der Eerden, in Morphology of Crystals, Part A, edited by I. Sunagawa (Terra Scientific, Tokyo, 1987), p. 1.

[c26] M. G. Broadhurst, J. Res. Natl. Bur. Stand. A 66, 241 (1962).

[c27] A. S. Wingrove and R. L. Caret, Organic Chemistry (Harper & Row, New York, 1981).

[c28] M. Couto, X. Y. Liu, H. Meekes, and P. Bennema (unpublished).

[c29] B. Simon, A. Grassi and R. Boistelle, J. Cryst. Growth 26, 77 (1974).

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Self-consistent-field calculation of structures and static properties of the solid-fluid interface: Paraffinlike molecule systems

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