Commenced in January 2007
Paper Count: 30172
Molecular Dynamics Simulation of Liquid-Vapor Interface on the Solid Surface Using the GEAR-S Algorithm
Abstract:In this paper, the Lennard -Jones potential is applied to molecules of liquid argon as well as its vapor and platinum as solid surface in order to perform a non-equilibrium molecular dynamics simulation to study the microscopic aspects of liquid-vapor-solid interactions. The channel is periodic in x and y directions and along z direction it is bounded by atomic walls. It was found that density of the liquids near the solid walls fluctuated greatly and that the structure was more like a solid than a liquid. This indicates that the interactions of solid and liquid molecules are very strong. The resultant surface tension, liquid density and vapor density are found to be well predicted when compared with the experimental data for argon. Liquid and vapor densities were found to depend on the cutoff radius which induces the use of P3M (particle-particle particle-mesh) method which was implemented for evaluation of force and surface tension.
Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1330883Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1654
 M. P. Allen, D. J. Tildesley, Computer simulation of liquids, New York: Oxford University Press Inc., 1987.
 J. Koplik, J. R. Banavar, "Molecular dynamics simulation of microscale Poiseuille flow and moving contact lines", Phys. Rev. Lett, vol. 60, pp. 1282-1285, 1988.
 P. A. Thompson, M. O. Robbins, "Shear flow near a solid: Epitaxial order and flow boundary condition", Phys. Rev. A, vol. 41, pp. 6830, 1990.
 Bitsanis, Ioannis, Somers, Susan A., H. Ted Davis, and MathewTirrel, "Molecular Dynamics of flow in molecularly arrow pore", J. Chem. Phys., vol. 93, pp. 3427-3436, 1990.
 X. J. Fan, N. Phan Thien, N. T. Tong and X. Diao, "Molecular dynamics simulation of a complex channel flow", Physics of Fluids, vol. 14, pp. 114-120.
 J. Eggers, "Dynamics of a nanojet", Phys. Rev. Lett, Vol. 89, pp.084502- 084510, 2002.
 E. Rudd Rober, Q. Broughton Jeremy, "Coarse-grained molecular dynamics and the atomic limits of finite elements", Phys. Rev. B, vol. 58, pp. 5893-5600, 1998.
 T. Ohara, D. Suzuki, "Intermolecular energy transfers at a solid-liquid interface", Micro scale Thermo physical Engineering, vol. 4, pp. 189- 196, 2000.
 P. Yi, D. Poulikakos, J. Walther, G. Yadigaroglu, "Molecular dynamics simulation of vaporization of an ultra-thin liquid argon layer on a surface", Int. J. Heat Mass Tran., vol. 45, pp. 2087-2100, 2002.
 S. Sinha, V. K. Dhir, J. B. Freund and E. Darve, "Fast truncation-free method for dispersive attractions in a molecular dynamics simulation", Journal of Computational Physics, 2006.
 . Sinha, B. Shi, V. K. Dhir, J. Freund, and E. Darve, "Surface tension evaluation in lennard-jones fluid system with untruncated potentials", In Proceedings of 2003 ASME Summer Heat Transfer Conference, 2003.
 W. C. Reynolds, Thermodynamic Properties in SI, Stanford University Press, 1979.
 "Computer Aided Thermodynamics Table 2", Version 1.a, Copyright┬® 1996, by John Wiley & Sons, Inc.
 J. M. Hail, molecular dynamics Simulation, Elementary methods, john Wiley & Sons, INC, 1992.