Abstract
In this paper we show recent results on how molecular dynamics simulations can be used to quantitatively map out a mesoscopic continuum model for binary fluids. We map not only the order parameter profile, but also the density and the stress. These are essential details in order to be able to fully describe the dynamics. The boundary conditions for a miscible binary fluid are also described. The molecular dynamics reveals unexpected terms in the boundary conditions, information which cannot be obtained by any other method
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.-P. Deutsch and K. Binder: Macromolecules 25, 6214 (1992); and references therein
G.S. Grest, M.-D. Lacasse, K. Kremer, and A.M. Gupta: J. Chem. Phys. 105, 10583 (1996)
M.-D. Lacasse, G.S. Grest, and A.J. Levine: Phys. Rev. Lett. 80, 309 (1998). Although not explicitly noted, a clear systematic difference in the surface tension measured by capillary waves and through the mechanical definition is seen in Fig. 3
S. Barsky and M.O. Robbins: Phys. Rev. E 63, 021801 (2001); ibid. 65, 021808 (2002)
M.P. Allen and D.J. Tildesley: Computer Simulation of Liquids (Clarendon Press, Oxford 1987)
S.J. Plimpton, R. Pollock, M. Stevens: “Particle-Mesh Ewald and rRESPA for Parallel Molecular Dynamics Simulations”, in Proc. of the Eighth SIAM Conference on Parallel Processing for Scientific Computing, Minneapolis, MN, March 1997; S.J. Plimpton: J. Comp. Phys. 117, 1 (199
J.H. Irving and J.G. Kirkwood: J. Chem. Phys. 18, 817 (1950)
L. Mistura: J. Chem. Phys. 83, 3633 (1985); Inter. J. Thermophys. 8, 397 (1987); J.S. Rowlinson: Proc. R. Soc. London Ser. A 402, 67 (1985); J. Chem. Thermodyn. 25, 449 (1993)
E. Wajnrjb, A.R. Altenberger, and J.S. Dahler: J. Chem. Phys. 103, 9782 (1995)
J.G. Kirkwood and F.P. Buff: J. Chem. Phys. 17, 338, (1949). This expression would need to be modified if our walls were not rigid
P.A. Thompson and M.O. Robbins: Phys. Rev. Lett. 63, 766 (1989); P.A. Thompson, W.B. Brindkerhoff, and M.O. Robbins: J. Adhesion Sci. Techno. 7, 535 (1993)
S. Toxvaerd and J. Stecki: J. Chem. Phys. 102, 7163 (1995); ibid. 103, 4352 (1995)
E. Diaz-Herrera, J. Alejandre, G. Ramirez-Santiago, and F. Forstmann: J. Chem. Phys. 110, 8084 (1999)
G. Grest, M.-D. Lacasse, and M. Murat: in Computer Simulation Studies in Condensed Matter Physics X, D.P. Landau, S.P. Lewis, and H.B. Schüttler (Eds.) (Springer, Berlin Heidleberg New York 1998) p. 23
I. Napari, A. Laaksonen, V. Talanquer, D.W. Oxtoby: J. Chem. Phys. 110, 5906 (1999)
C. Denniston and M.O. Robbins: Mapping molecular models to continuum theories for partially miscible fluids, submitted to Phys. Rev. E
C. Denniston and M.O. Robbins: Phys. Rev. Lett. 87, 178302 (2001)
C. Denniston and M.O. Robbins: Matching continuum boundary conditions to molecular dynamics simulations for a miscible binary fluid, submitted to Phys. Rev. E
P.A. Thompson and M.O. Robbins: Phys. Rev. A 41, 6830 (1990)
S.R. de Groot and P. Mazur: Non-Equilibrium Thermodynamics, (Dover Pub., New York 1984)
J.-L. Barrat and L. Bocquet: Phys. Rev. Lett. 82, 4671 (1999); Faraday Discuss. 112, 119 (1999)
J. Koplik and J.R. Banavar: Phys. Rev. Lett. 80, 5125 (1998); ibid. 82, 1334 (1999)
V. Ganesan and H. Brenner: Phys. Rev. Lett. 82, 1333 (1999); Phys. Rev. E 61, 6879 (2000)
L.D. Landau and E.M. Lifshitz: Fluid Mechanics, (Pergamon Press, Oxford 1987); S.H. Davis: Annu. Rev. Fluid Mech. 19, 403 (1987); A.A. Golovin, A.A. Nepomnyashchy and L.M. Pismen: J. Fluid Mech. 347, 317 (1997)
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2003 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Denniston, C., Robbins, M.O. (2003). Mapping Molecular Simulations to Continuum Models for Binary Fluids. In: Landau, D.P., Lewis, S.P., Schüttler, HB. (eds) Computer Simulation Studies in Condensed-Matter Physics XV. Springer Proceedings in Physics, vol 90. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-55522-0_20
Download citation
DOI: https://doi.org/10.1007/978-3-642-55522-0_20
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-62423-0
Online ISBN: 978-3-642-55522-0
eBook Packages: Springer Book Archive