Solid-liquid surface free energy of Lennard-Jones liquid on smooth and rough surfaces computed by molecular dynamics using the phantom-wall method

Journal of Chemical Physics

Volumn 133, Issue 4, 2010, Pages

  Leroy, Fŕd́ric ^a   Müller Plathe, Florian ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CONTACT ANGLE; DROPS; FREE ENERGY; LIQUIDS; MOLECULAR DYNAMICS; PHANTOMS; SURFACE ROUGHNESS;

FAVORABLE INTERACTIONS; INTERFACIAL FREE ENERGY; INTERFACIAL THERMODYNAMICS; LENNARD-JONES LIQUIDS; SOLID-LIQUID INTERACTION; SOLID-LIQUID INTERFACES; SOLID-LIQUID SURFACES; THERMODYNAMIC INTEGRATION METHODS;

PHASE INTERFACES;

EID: 77955670937     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3458796     Document Type: Article

References (38)

1. W. A. Adamson, Physical Chemistry of Surfaces, 5th ed. (John Wiley and Sons, New York, 1990); G. A. Somorjai, Introduction to Surface Chemistry and Catalysis (John Wiley and Sons, New York, 1994); D. G. Castner and B. D. Ratner, Surf. Sci. SUSCAS 0039-6028 500, 28 (2002) 10.1016/S0039-6028(01)01587-4; B. Kasemo, Surf. Sci. SUSCAS 0039-6028 500, 656 (2002) 10.1016/S0039-6028(01)01809- X; Surface and Interfacial Tension. Measurement, Theory, and Applications, edited by, S. Hartland, (Dekker, New York, 2004), Vol. 119.
2. N. Shenogina, R. Godawat, P. Keblinski, and S. Garde, Phys. Rev. Lett. PRLTAO 0031-9007 102, 156101 (2009). 10.1103/PhysRevLett.102.156101
3. P. G. de Gennes, F. Brochart-Wyart, and D. Qúŕ, Capillarity and Wetting Phenomena. Drops, Bubbles, Pearls, Waves (Springer, New York, 2004).
4. L. C. Gao and T. J. McCarthy, Langmuir LANGD5 0743-7463 25, 14105 (2009). 10.1021/la902206c
5. L. C. Gao, T. J. McCarthy, and X. Zhang, Langmuir LANGD5 0743-7463 25, 14100 (2009). 10.1021/la903043a
6. J. Israelachvili, Intermolecular and Surface Forces, 2nd ed. (Academic, Amsterdam, 1991).
7. J. G. Kirkwood and F. P. Buff, J. Chem. Phys. JCPSA6 0021-9606 17, 338 (1949) 10.1063/1.1747248; J. S. Rowlinson and B. Widom, Molecular Theory of Capillarity (Dover, Mineola, NY, 2002).
8. A. Ghoufi, F. Goujon, V. Lachet, and P. Malfreyt, Phys. Rev. E PLEEE8 1063-651X 77, 031601 (2008) 10.1103/PhysRevE.77.031601; C. Ibergay, A. Ghoufi, F. Goujon, P. Ungerer, A. Boutin, B. Rousseau, and P. Malfreyt, Phys. Rev. E PLEEE8 1063-651X 75, 051602 (2007) 10.1103/PhysRevE.75.051602; D. Duque and L. F. Vega, J. Chem. Phys. JCPSA6 0021-9606 121, 8611 (2004) 10.1063/1.1802672; A. Trokhymchuk and J. Alejandre, J. Chem. Phys. JCPSA6 0021-9606 111, 8510 (1999) 10.1063/1.480192; M. X. Guo and B. C. Y. Lu, J. Chem. Phys. JCPSA6 0021-9606 106, 3688 (1997) 10.1063/1.473463; J. Janeček, J. Phys. Chem. B JPCBFK 1089-5647 110, 6264 (2006). 10.1021/jp056344z
9. G. Navascús and M. V. Berry, Mol. Phys. MOPHAM 0026-8976 34, 649 (1977) 10.1080/00268977700102021; M. J. P. Nijmeijer and J. M. J. V. Leeuwen, J. Phys. A JPHAC5 0305-4470 23, 4211 (1990). 10.1088/0305-4470/23/19/010
10. E. G. Noya, C. Vega, and E. de Miguel, J. Chem. Phys. JCPSA6 0021-9606 128, 154507 (2008). 10.1063/1.2901172
11. R. L. Davidchack and B. B. Laird, J. Chem. Phys. JCPSA6 0021-9606 108, 9452 (1998). 10.1063/1.476396
12. J. H. Sikkenk, J. O. Indekeu, J. M. J. Vanleeuwen, and E. O. Vossnack, Phys. Rev. Lett. PRLTAO 0031-9007 59, 98 (1987). 10.1103/PhysRevLett.59.98
13. F. Varnik, J. Baschnagel, and K. Binder, J. Chem. Phys. JCPSA6 0021-9606 113, 4444 (2000) 10.1063/1.1288390; J. Walton, D. J. Tildesley, J. S. Rowlinson, and J. R. Henderson, Mol. Phys. MOPHAM 0026-8976 48, 1357 (1983). 10.1080/00268978300100971
14. G. J. Gloor, G. Jackson, F. J. Blas, and E. de Miguel, J. Chem. Phys. JCPSA6 0021-9606 123, 134703 (2005) 10.1063/1.2038827; L. G. MacDowell and P. Bryk, Phys. Rev. E PLEEE8 1063-651X 75, 061609 (2007). 10.1103/PhysRevE.75. 061609
15. E. M. Grzelak and J. R. Errington, J. Chem. Phys. JCPSA6 0021-9606 128, 014710 (2008). 10.1063/1.2812285
16. J. R. Errington and D. A. Kofke, J. Chem. Phys. JCPSA6 0021-9606 127, 174709 (2007) 10.1063/1.2795698; E. de Miguel, J. Phys. Chem. B JPCBFK 1089-5647 112, 4674 (2008) 10.1021/jp7095983; M. Schrader, P. Virnau, D. Winter, T. Zykova-Timan, and K. Binder, Eur. Phys. J. Spec. Top. ZZZZZZ 1951-6355 177, 103 (2009) 10.1140/epjst/e2009-01170-y; E. Salomons and M. Mareschal, J. Phys.: Condens. Matter JCOMEL 0953-8984 3, 3645 (1991). 10.1088/0953-8984/3/20/025
17. J. Miyazaki, J. A. Barker, and G. M. Pound, J. Chem. Phys. JCPSA6 0021-9606 64, 3364 (1976). 10.1063/1.432627
18. J. Q. Broughton and G. H. Gilmer, J. Chem. Phys. JCPSA6 0021-9606 84, 5759 (1986). 10.1063/1.449884
19. R. L. Davidchack and B. B. Laird, J. Chem. Phys. JCPSA6 0021-9606 118, 7651 (2003) 10.1063/1.1563248; R. Handel, R. L. Davidchack, J. Anwar, and A. Brukhno, Phys. Rev. Lett. PRLTAO 0031-9007 100, 036104 (2008). 10.1103/PhysRevLett.100.036104
20. R. Bahadur, L. M. Russell, and S. Alavi, J. Phys. Chem. B JPCBFK 1089-5647 111, 11989 (2007). 10.1021/jp075356c
21. S. Pal, D. Roccatano, H. Weiss, H. Keller, and F. Müller-Plathe, ChemPhysChem CPCHFT 1439-4235 6, 1641 (2005). 10.1002/cphc.200500074
22. S. Pal, H. Weiss, H. Keller, and F. Müller-Plathe, Langmuir LANGD5 0743-7463 21, 3699 (2005) 10.1021/la047601e; S. Pal, H. Weiss, H. Keller, and F. Müller-Plathe, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 7, 3191 (2005). 10.1039/b504811g
23. F. Leroy, D. dos Santos, and F. Müller-Plathe, Macromol. Rapid Commun. MRCOE3 1022-1336 30, 864 (2009). 10.1002/marc.200800746
24. T. P. Straatsma, M. Zacharias, and J. A. MacCammon, Computer Simulations of Biomolecular Systems (Escom, Leiden, 1993), Vol. 2, p. 349; D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, San Diego, 2002).
25. J. Z. Tang and J. G. Harris, J. Chem. Phys. JCPSA6 0021-9606 103, 8201 (1995). 10.1063/1.470184
26. J. D. Weeks, D. Chandler, and H. C. Andersen, J. Chem. Phys. JCPSA6 0021-9606 54, 5237 (1971). 10.1063/1.1674820
27. H. J. C. Berendsen, J. P. M. Postma, W. F. Vangunsteren, A. Dinola, and J. R. Haak, J. Chem. Phys. JCPSA6 0021-9606 81, 3684 (1984). 10.1063/1.448118
28. K. B. Tarmyshov and F. Müller-Plathe, J. Chem. Inf. Model. ZZZZZZ 1549-9596 45, 1943 (2005). 10.1021/ci050126l
29. H. Eslami and F. Müller-Plathe, J. Phys. Chem. B JPCBFK 1089-5647 113, 5568 (2009) 10.1021/jp8112655; L. W. Li, D. Bedrov, and G. D. Smith, J. Phys. Chem. B JPCBFK 1089-5647 110, 10509 (2006) 10.1021/jp060718m; T. Werder, J. H. Walther, R. L. Jaffe, T. Halicioglu, and P. Koumoutsakos, J. Phys. Chem. B JPCBFK 1089-5647 107, 1345 (2003). 10.1021/jp0268112
30. S. Maruyama, T. Kurashige, S. Matsumoto, Y. Yamaguchi, and T. Kimura Nanoscale and Microscale Thermophys. Eng. NMTECW 1556-7265 2, 49 (1998).
31. B. Shi and V. K. Dhir, J. Chem. Phys. JCPSA6 0021-9606 130, 034705 (2009) 10.1063/1.3055600; S. Merabia, J. Bonet-Avalos, and I. Pagonabarraga, J. Non-Newtonian Fluid Mech. JNFMDI 0377-0257 154, 13 (2008) 10.1016/j.jnnfm.2008. 01.009; J. T. Hirvi and T. A. Pakkanen, J. Chem. Phys. JCPSA6 0021-9606 125, 144712 (2006) 10.1063/1.2356470; M. Lundgren, N. L. Allan, and T. Cosgrove, Langmuir LANGD5 0743-7463 18, 10462 (2002) 10.1021/la026191w; T. G. Trudeau, K. C. Jena, and D. K. Hore, J. Phys. Chem. C JPCCCK 1932-7447 113, 20002 (2009). 10.1021/jp907405h
32. J. Servantie and M. Müller, J. Chem. Phys. JCPSA6 0021-9606 128, 014709 (2008) 10.1063/1.2813415; S. D. Hong, M. Y. Ha, and S. Balachandar, J. Colloid Interface Sci. JCISA5 0021-9797 339, 187 (2009). 10.1016/j.jcis.2009.07. 048
33. J. T. Hirvi and T. A. Pakkanen, Langmuir LANGD5 0743-7463 23, 7724 (2007) 10.1021/la700558v; J. T. Hirvi and T. A. Pakkanen, J. Phys. Chem. B JPCBFK 1089-5647 111, 3336 (2007) 10.1021/jp067399j; M. Lundgren, N. L. Allan, T. Cosgrove, and N. George, Langmuir LANGD5 0743-7463 19, 7127 (2003) 10.1021/la034224h; M. Lundgren, N. L. Allan, and T. Cosgrove, Langmuir LANGD5 0743-7463 23, 1187 (2007). 10.1021/la060712o
34. X. Yong and L. T. Zhang, Langmuir LANGD5 0743-7463 25, 5045 (2009). 10.1021/la804025h
35. J. D. Halverson, C. Maldarelli, A. Couzis, and J. Koplik, J. Chem. Phys. JCPSA6 0021-9606 129, 164708 (2008). 10.1063/1.2996503
36. A. Amirfazli, D. Y. Kwok, J. Gaydos, and A. W. Neumann, J. Colloid Interface Sci. JCISA5 0021-9797 205, 1 (1998) 10.1006/jcis.1998.5562; A. I. Hienola, P. M. Winkler, P. E. Wagner, H. Vehkamaki, A. Lauri, I. Napari, and M. Kulmala, J. Chem. Phys. JCPSA6 0021-9606 126, 094705 (2007). 10.1063/1.2565769
37. M. C. Gordillo and J. Martí, J. Phys. Chem. B JPCBFK 1089-5647 114, 4583 (2010). 10.1021/jp9114332
38. R. N. Wenzel, J. Phys. Colloid Chem. JPCCAI 0092-7023 53, 1466 (1949). 10.1021/j150474a015