Abstract
We discuss the feasibility of a hierarchical protocol whereby the description and prediction of adsorbed fluids in confined systems at the mesoscopic scale is achieved by use of interface potentials that are obtained from raw molecular simulation data. Starting from a microscopic description of a fluid’s interface on a flat substrate, we attempt to extract the minimum information that is required in order to predict the behavior of that fluid at larger length scales from coarse grained surface Hamiltonians. A critical assessment of this procedure hinges on controversial aspects of wetting behavior and more generally on the meaning of metastability and instability of thermodynamic systems.
Similar content being viewed by others
References
J.W. King, L.L. Williams, Current Op. Solid State Mat. Sci. 7, 413 (2003)
K. Motesharei, D.C. Myles, J. Am. Chem. Soc 120, 7328 (1998)
G. Lindenblatt, W. Schartl, T. Pakula, M. Schmidt, Macromolecules 34, 1730 (2001)
S. Daniel, K. Chaudhury, J.C. Chen, Science 291, 633 (2001)
M. Grunze, Science 283, 41 (1999)
M.A. Burns, C.H. Mastrangelo, T.S. Sammarco, F.P. Man, J.R. Webster, B.N. Johnson, B. Foerster, D. Jones, Y. Fields, A.R. Kaiser et al., Proc. Nat. Acad. Sci. 93, 5556 (1996)
A. Cabañas, D.P. Long, J.J. Watkins, Chem. Materials 16, 2028 (2004)
R. Seemann, M. Brinkmann, E.J. Kramer, F.F. Lange, R. Lipowsky, Proc. Nat. Acad. Sci. 102, 1848 (2005)
R. Evans, in Fundamentals of Inhomogenous Fluids, edited by D. Henderson (Marcel Dekker, New York, 1992), chap. 3, p. 85
P. Tarazona, R. Evans, Mol. Phys. 48, 799 (1983)
S. Dietrich, M. Napiórkowski, Phys. Rev. A 43, 1861 (1991)
V.M. Starov, M.G. Velarde, J. Phys.: Condens. Matter 21 (2009)
F.P. Buff, R.A. Lovett, F.H. Stillinger, Phys. Rev. Lett. 15, 621 (1965)
D.S. Fisher, D.A. Huse, Phys. Rev. B 32, 247 (1985)
P.G. de Gennes, F. Brochard-Wyart, D. Quéré, Capillarity and Wetting Phenomena (Springer, New York, 2004)
H.T. Dobbs, J.O. Indekeu, Physica A 201, 457 (1993)
C. Bauer, S. Dietrich, A.O. Parry, Europhys. Lett 47, 474 (1999)
A. Vrij, Discuss. Faraday Soc. 42, 23 (1966)
S.A. Safran, Statistical Thermodynamics of Surfaces, Interfaces and Membranes, 1st edn. (Addison-Wesley, Reading, 1994)
J. Rowlinson, B. Widom, Molecular Theory of Capillarity (Clarendon, Oxford, 1982)
K.R. Mecke, S. Dietrich, Phys. Rev. E 59, 6766 (1999)
P. Tarazona, R. Checa, E. Chacon, Phys. Rev. Lett. 99, 196101 (2007)
A.J. Jin, M.E. Fisher, Phys. Rev. B 47, 7365 (1993)
A.O. Parry, C. Rascón, N.R. Bernardino, J.M. Romero-Enrique, J. Phys.: Condens. Matter 18, 6433 (2006)
M. Schick, in Les Houches lectures on “Liquids at Interfaces” (Elsevier Science Publishers, Amsterdam, 1990), p.1
J.R. Henderson, Eur. Phys. J. Special Topics 197, 115 (2011)
C. Carelli, R.A.L. Jones, R.N. Young, R. Cubitt, R. Dalgliesh, F. Schmid, M. Sferrazza, Phys. Rev. E 72, 031807 (2005)
M. Müller, L.G. MacDowell, Macromolecules 33, 3902 (2000)
E. Chacon, P. Tarazona, J. Phys.: Condens. Matter 17, S3493 (2005)
U. Thiele, M.G. Velarde, K. Neuffer, Phys. Rev. Lett. 87, 016104 (2001)
R. Seemann, S. Herminghaus, K. Jacobs, Phys. Rev. Lett. 86, 5534 (2001)
J.N. Israelachvili, Intermolecular and Surfaces Forces, 2nd edn. (Academic Press, London, 1991)
T.D. Blake, J. Chem. Soc., Faraday Trans. 1 71, 192 (1975)
C. Ebner, W.F. Saam, Phys. Rev. Lett. 38, 1486 (1977)
J.W. Cahn, J. Chem. Phys. 66, 367 (1977)
J.E. Rutledge, P. Taborek, Phys. Rev. Lett. 69, 937 (1992)
E. Cheng, G. Mistura, H.C. Lee, M.H.W. Chan, M.W. Cole, C. Carraro, W.F. Saam, F. Toigo, Phys. Rev. Lett. 70, 1854 (1993)
K. Binder, Rep. Prog. Phys. 50, 783 (1987)
P.G. Debenedetti, Metastable Liquids: Concepts and Principles (Princeton University Press, Princeton, 1996)
D. Bonn, D. Ross, RPP 64, 1085 (2001)
M. Schick, P. Taborek, Phys. Rev. B 46, 7312 (1992)
K. Binder, Phys. Rev. A 29, 341 (1984)
V. Privman, L.S. Schulman, J. Stat. Phys. 29, 205 (1982)
L.G. MacDowell, V.K. Shen, J.R. Errington, J. Chem. Phys. 125, 034705 (2006)
M. Biskup, L. Chayes, R. Kotecky, Europhys. Lett 60, 21 (2002)
K. Binder, Physica. A 319, 99 (2003)
L.G. MacDowell, P. Virnau, M. Müller, K. Binder, J. Chem. Phys. 120, 5293 (2004)
D. Winter, P. Virnau, K. Binder, J. Phys.: Condens. Matter 21, 464118 (2009)
L.S. Schulman, J. Phys. A 13, 237 (1980)
K. Binder, Z. Phys. B 43, 119 (1981)
B.A. Berg, T. Neuhaus, Phys. Rev. Lett. 68, 9 (1992)
M. Fitzgerald, R.R. Picard, R.N. Silver, Europhysics Lett. 46, 282 (1999)
L.G. MacDowell, M. Müller, J. Phys.: Condens. Matter 17, S3523 (2005)
L.G. MacDowell, M. Müller, J. Chem. Phys. 124, 084907 (2006)
E.M. Grzelak, J.R. Errington, J. Chem. Phys. 128, 014710 (2008)
G. Navascues, P. Tarazona, J. Chem. Phys. 75, 2441 (1981)
R.D. Gretz, J. Chem. Phys. 45, 3160 (1966)
A.A. Chernov, L.V. Mikheev, Phys. Rev. Lett. 60, 2488 (1988)
R. Evans, R.J.F.L. de Carvalho, J.R. Henderson, D.C. Hoyle, J. Chem. Phys. 100, 591 (1994)
J.R. Henderson, Phys. Rev. E 50, 4836 (1994)
R.G. Horn, J.N. Israelachvili, J. Chem. Phys. 75, 1400 (1981)
J.R. Henderson, Phys. Rev. E 72, 051602 (2005)
S.H.L. Klapp, S. Grandner, Y. Zeng, R. von Klitzing, J. Phys.: Cond. Matter 20, 494232 (2008)
M. Müller, M. Schick, J. Chem. Phys. 105, 8885 (1996)
E. Chacon, P. Tarazona, Phys. Rev. Lett. 91, 166103 (2003)
F.B. Usabiaga, D. Duque, Phys. Rev. E 79, 046709 (2009)
A.R. Herring, J.R. Henderson, J. Chem. Phys. 132, 084702 (2010)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
MacDowell, L.G. Computer simulation of interface potentials: Towards a first principle description of complex interfaces?. Eur. Phys. J. Spec. Top. 197, 131 (2011). https://doi.org/10.1140/epjst/e2011-01447-6
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjst/e2011-01447-6