Calculation of the long-range interactions for interfacial properties

Molecular Simulation

Volumn 35, Issue 7, 2009, Pages 538-546

  Goujon, Florent ^a   Bonal, Christine ^a   Malfreyt, Patrice ^a  

^a UNIVERSITÉ CLERMONT AUVERGNE   (France)

Author keywords

Coulombic interactions; Heterogeneous systems; Long range corrections; Molecular simulations

Indexed keywords

COULOMBIC INTERACTIONS; ELECTROSTATIC INTERACTIONS; EWALD SUMMATIONS; HETEROGENEOUS SYSTEMS; HYDROGEN SULPHIDE; INTERFACIAL PROPERTY; LIQUID-VAPOUR; LONG RANGE INTERACTIONS; LONG-RANGE CORRECTIONS; MECHANICAL EQUILIBRIUM; MOLECULAR SIMULATIONS; SIZE EFFECTS; SLAB GEOMETRY; TRUNCATION PROCEDURE;

CARBON DIOXIDE; LIQUIDS; MOLECULAR STRUCTURE; PARAFFINS; SURFACE TENSION; TWO DIMENSIONAL;

PHASE INTERFACES;

EID: 70349624992     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802600727     Document Type: Article

References (25)

1. J. Hautmann and M.L. Klein, An Ewald summation method for planar surfaces and interfaces, Mol. Phys. 75 (1992), pp. 379-395.
2. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1989.
3. E.R. Smith, Electrostatic energy in ionic crystals, Proc. R. Soc. Lond. A 375 (1981), pp. 475-505.
4. D.M. Heyes, Pressure tensor of partial-charge and point-dipole lattices with bulk and surface geometries, Phys. Rev. B 49 (1994), pp. 755-764.
5. J. Alejandre, D.J. Tildesley, and G.A. Chapela, Molecular dynamics simulation of the orthobaric densities and surface tension of water, J. Chem. Phys. 102 (1995), pp. 4574-4583.
6. M. Guo and B.C.Y. Lu, Long range corrections to thermodynamic properties of inhomogeneous systems with planar interfaces, J. Chem. Phys. 106 (1997), pp. 3688-3695.
7. W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz, D.M. Ferguson Jr, D.M. Fox, T. Spellemer, J.W. Caldwell, and P. Kolleman, A second generation force field for the simulation of proteins, nucleic acids, and organic molecules, J. Am. Chem. Soc. 117 (1995), pp. 5179-5197.
8. J.L.F. Abascal and C. Vega, A general purpose model for the condensed phases of water: Tip4p/2005, J. Chem. Phys. 123 (2005), 234505.
9. I.C. Yeh and M.L. Berkowitz, Ewald summation for systems with slab geometry, J. Chem. Phys. 111 (1999), pp. 3155-3162.
10. S. Crozier, R.L. Rowley, E. Spohr, and D. Henderson, Comparison of charged sheets and corrected 3d Ewald calculations of longrange forces in slab geometry electrolyte systems with solvent molecules, J. Chem. Phys. 112 (2000), pp. 9253-9257.
11. F. Goujon, C. Bonal, B. Limoges, and P. Malfreyt, Molecular simulations of grafted metal-chelating monolayers: methodology, structure and energy, Mol. Phys. 106 (2008), pp. 1397-1411.
12. F. Goujon, P. Malfreyt, A. Boutin, and A.H. Fuchs, Direct Monte Carlo simulations of the equilibrium properties of the n-pentane liquid-vapor interface, J. Chem. Phys. 116 (2002), pp. 8106-8117.
13. F. Goujon, P. Malfreyt, J.M. Simon, A. Boutin, B. Rousseau, and A.H. Fuchs, Monte Carlo versus molecular dynamics simulations in heterogeneous systems: an application to the n-pentane liquid- vapor interface, J. Chem. Phys. 121 (2004), pp. 12559-12571.
14. C. Ibergay, A. Ghoufi, F. Goujon, P. Ungerer, A. Boutin, B. Rousseau, and P. Malfreyt, Molecular simulations of the n-alkane liquid-vapour interface: interfacial properties and their long range corrections, Phys. Rev. E 75 (2007), 051602.
15. A. Ghoufi, F. Goujon, V. Lachet, and P. Malfreyt, Expressions for local contributions to the surface tension from the viral route, Phys. Rev. E 77 (2008), 031601.
16. A. Ghoufi, F. Goujon, V. Lachet, and P. Malfreyt, Calculation of the surface tension of acid gazes and water from Monte Carlo simulations, J. Chem. Phys. 128 (2008), 154716.
17. A. Ghoufi, F. Goujon, V. Lachet, and P. Malfreyt, Multiple histogram reweighting method for the surface tension calculation, J. Chem. Phys. 128 (2008), 154718.
18. J.S. Rowlinson and B. Widom, Molecular Theory of Capillarity, Clarendon Press, Oxford, 1982.
19. J.P.R.B. Walton, D.J. Tildesley, J.S. Rowlinson, and J.R. Henderson, The pressure tensor at the planar surface of a liquid, Mol. Phys. 48 (1983), pp. 1357-1368.
20. J.P.R.B. Walton and K.E. Gubbins, The pressure tensor in an inhomogeneous fluid of non-spherical molecules, Mol. Phys. 58 (1986), p. 1013.
21. A. Trokhymchuk and J. Alejandre, Computer simulations of liquid/vapor interface in Lennard-Jones fluids: some questions and answers, J. Chem. Phys. 111 (1999), pp. 8510-8523.
22. B. Widom, Structure of interfaces from uniformity of the chemical potential, J. Stat. Phys. 19 (1978), pp. 563-574.
23. G.J. Gloor, G. Jackson, F.J. Blas, and E. de Miguel, Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials, J. Chem. Phys. 123 (2005), 134703.
24. J.G. Kirkwood and F.P. Buff, The statistical mechanical theory of surface tension, J. Chem. Phys. 17 (1949), pp. 338-343.
25. J.H. Irving and J.G. Kirkwood, The statistical mechanical theory of transport processes. IV. The equations of hydrodynamics, J. Chem. Phys. 18 (1950), pp. 817-829.