Determination of contact angle by molecular simulation using number and atomic density contours

Molecular Simulation

Volumn 38, Issue 12, 2012, Pages 945-952

  Peng, Hong ^a   Nguyen, Anh V ^a   Birkett, Greg R ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

contact angle; Lennard Jones fluid; molecular simulation; nano droplets

Indexed keywords

ATOMIC DENSITY; DATA POINTS; DENSITY CONTOURS; DENSITY PROFILE; GRID SIZE; LENNARD JONES FLUID; MOLECULAR SIMULATIONS; MONTE CARLO SIMULATION; NANO-DROPLETS; NUMBER DENSITY; SOLID SURFACE;

DROPS; MOLECULAR STRUCTURE; MONTE CARLO METHODS;

CONTACT ANGLE;

EID: 84866635584     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2012.678846     Document Type: Article

References (24)

1. D. Kwok and A. Neumann, Contact angle measurement and contact angle interpretation, Adv. Colloid Interface Sci. 81(3) (1999), pp. 167-249.
2. R. Good, Contact angle, wetting and adhesion: A critical review, J. Adhes. Sci. Technol. 6(12) (1992), pp. 1269-1302.
3. W.A. Ducker, Contact angle and stability of interfacial nanobubbles, Langmuir 25(16) (2009), pp. 8907-8910.
4. J.H. Sikkenk, J.O. Indekeu, J.M.J. van Leeuwen and E.O. Vossnack, Molecular-dynamics simulation of wetting and drying at solid-fluid interfaces, Phys. Rev. Lett. 59(1) (1987), pp. 98-101.
5. T. Young, An essay on the cohesion of fluids, Philos. Trans. R. Soc. of Lond. 95 (1805), pp. 65-87.
6. M.d. Laplace, Méchanique Celeste, Vol. 10, Gauthier-Villars & Cie, Paris, 1806.
7. D.N. Staicopolus, The computation of surface tension and of contact angle by the sessile-drop method, J. Colloid Sci. 17(5) (1962), pp. 439-447.
8. D.Y. Kwok, T. Gietzelt, K. Grundke, H.J. Jacobasch and A.W. Neumann, Contact angle measurements and contact angle interpretation. 1. Contact angle measurements by axisymmetric drop shape analysis and a goniometer sessile drop technique, Langmuir 13(10) (1997), pp. 2880-2894.
9. Y.C. Jung and B. Bhushan, Technique to measure contact angle of micro/nanodroplets using atomic force microscopy, J. Vac. Sci. Technol. AVac. Surf Films 26 (2008), pp. 777-782.
10. U. Vázquez, W. Shinoda, P. Moore, C. Chiu and S. Nielsen, Calculating the surface tension between a flat solid and a liquid: A theoretical and computer simulation study of three topologically different methods, J. Math. Chem. 45(1) (2009), pp. 161-174.
11. S. Maruyama, T. Kurashige, S. Matsumoto, Y. Yamaguchi and T. Kimura, Liquid droplet in contact with a solid surface, Nanosc. Microsc. Thermophys. Eng. 2(1) (1998), pp. 49-62.
12. T. Werder, J. Walther, R. Jaffe, T. Halicioglu and P. Koumoutsakos, On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes, J. Phys. Chem. B 107(6) (2003), pp. 1345-1352.
13. M. Horsch, M. Heitzig, C. Dan, J. Harting, H. Hasse and J. Vrabec, Contact angle dependence on the fluid-wall dispersive energy, Langmuir 26(13) (2010), pp. 10913-10917.
14. B. Shi and V. Dhir, Molecular dynamics simulation of the contact angle of liquids on solid surfaces, J. Chem. Phys. 130 (2009), 034705.
15. T. Ingebrigtsen and S. Toxvaerd, Contact angles of Lennard-Jones liquids and droplets on planar surfaces, J. Phys. Chem. C 111(24) (2007), pp. 8518-8523.
16. N. Giovambattista, P.G. Debenedetti and P.J. Rossky, Effect of surface polarity on water contact angle and interfacial hydration structure, J. Phys. Chem. B 111(32) (2007), pp. 9581-9587.
17. R. Jaffe, P. Gonnet, T. Werder, J. Walther and P. Koumoutsakos, Water-carbon interactions 2: Calibration of potentials using contact angle data for different interaction models, Mol. Simul. 30(4) (2004), pp. 205-216.
18. M.J. de Ruijter, T.D. Blake and J. De Coninck, Dynamic wetting studied by molecular modeling simulations of droplet spreading, Langmuir 15(22) (1999), pp. 7836-7847.
19. S. Maruyama, T. Kimura and M. Lu, Molecular scale aspects of liquid contact on a solid surface, Therm. Sci. Eng. 10(6) (2002), pp. 23-29.
20. G. Saville, Computer simulation of the liquid-solid-vapour contact angle, J. Chem. Soc. Faraday Trans. 273(7) (1977), pp. 1122-1132.
21. S. Toxvaerd, Molecular dynamics simulation of heterogeneous nucleation at a structureless solid surface, J. Chem. Phys. 117(22) (2002), pp. 10303-10310.
22. J. Johnson, J. Zollweg and K. Gubbins, The Lennard-Jones equation of state revisited, Mol. Phys. 78(3) (1993), pp. 591-618.
23. X.H. Zhang, N. Maeda and V.S.J. Craig, Physical properties of nanobubbles on hydrophobic surfaces in water and aqueous solutions, Langmuir 22(11) (2006), pp. 5025-5035.
24. T. Werder, J. Walther, R. Jaffe, T. Halicioglu, F. Noca and P. Koumoutsakos, Molecular dynamics simulation of contact angles of water droplets in carbon nanotubes, Nano Lett. 1(12) (2001), pp. 697-702.