Molecular Dynamics Simulation of Liquid-Vapor Interface on the Solid Surface Using the GEAR-S Algorithm
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.
[1] M. P. Allen, D. J. Tildesley, Computer simulation of liquids, New York:
Oxford University Press Inc., 1987.
[2] 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.
[3] 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.
[4] 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.
[5] 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.
[6] J. Eggers, "Dynamics of a nanojet", Phys. Rev. Lett, Vol. 89, pp.084502-
084510, 2002.
[7] 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.
[8] T. Ohara, D. Suzuki, "Intermolecular energy transfers at a solid-liquid
interface", Micro scale Thermo physical Engineering, vol. 4, pp. 189-
196, 2000.
[9] 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.
[10] 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.
[11] . 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.
[12] W. C. Reynolds, Thermodynamic Properties in SI, Stanford University
Press, 1979.
[13] "Computer Aided Thermodynamics Table 2", Version 1.a, Copyright┬®
1996, by John Wiley & Sons, Inc.
[14] J. M. Hail, molecular dynamics Simulation, Elementary methods, john
Wiley & Sons, INC, 1992.
[1] M. P. Allen, D. J. Tildesley, Computer simulation of liquids, New York:
Oxford University Press Inc., 1987.
[2] 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.
[3] 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.
[4] 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.
[5] 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.
[6] J. Eggers, "Dynamics of a nanojet", Phys. Rev. Lett, Vol. 89, pp.084502-
084510, 2002.
[7] 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.
[8] T. Ohara, D. Suzuki, "Intermolecular energy transfers at a solid-liquid
interface", Micro scale Thermo physical Engineering, vol. 4, pp. 189-
196, 2000.
[9] 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.
[10] 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.
[11] . 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.
[12] W. C. Reynolds, Thermodynamic Properties in SI, Stanford University
Press, 1979.
[13] "Computer Aided Thermodynamics Table 2", Version 1.a, Copyright┬®
1996, by John Wiley & Sons, Inc.
[14] J. M. Hail, molecular dynamics Simulation, Elementary methods, john
Wiley & Sons, INC, 1992.
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:52858", author = "D. Toghraie and A. R. Azimian", title = "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.", keywords = "Lennard-Jones Potential, Molecular DynamicsSimulation, Periodic Boundary Conditions (PBC), Non-EquilibriumMolecular Dynamics (NEMD).", volume = "3", number = "9", pages = "451-5", }