Liquid-vapor nucleation simulation of Lennard-Jones fluid by molecular dynamics method
Marehito Sekine, Kenji Yasuoka, Tomoyuki Kinjo, Mitsuhiro Matsumoto
The liquid-vapor nucleation phenomenon is important for understanding the initial stage of a process such as cavitation, boiling and phreatic explosion. The recent development in molecular simulation has enabled us to study the bubble nucleation phenomena from a molecular point of view. The molecular dynamics simulations of the homogeneous liquid-vapor nucleation for a Lennard-Jones fluid were carried out to microscopically investigate the initial stage of bubble formation. The system pressure was reduced by an uniform system expansion to initiate the liquid-vapor nucleation in the metastable state. The nucleation rate was calculated at three different temperatures by the survival probability of the bubble-free state. As a result, the nucleation rate was seven to nine orders of magnitude greater than that estimated by the classical nucleation theory and the ratio of the nucleation rate by molecular simulation to the classical theory depended on the temperature. The volume of the bubble nucleus was also calculated by two different methods.
Fluid Dynamics Research
https://doi.org/10.1016/j.fluiddyn.2007.12.012
Published - 2008 Jul
Bubble formation
cavitation flow
metastable state
Boiling liquids
Bubble nucleation
Molecular dynamics simulation
Negative pressure
Nucleation rate
Sekine, M., Yasuoka, K., Kinjo, T., & Matsumoto, M. (2008). Liquid-vapor nucleation simulation of Lennard-Jones fluid by molecular dynamics method. Fluid Dynamics Research, 40(7-8), 597-605. https://doi.org/10.1016/j.fluiddyn.2007.12.012
Liquid-vapor nucleation simulation of Lennard-Jones fluid by molecular dynamics method. / Sekine, Marehito; Yasuoka, Kenji; Kinjo, Tomoyuki; Matsumoto, Mitsuhiro.
In: Fluid Dynamics Research, Vol. 40, No. 7-8, 07.2008, p. 597-605.
Sekine, M, Yasuoka, K, Kinjo, T & Matsumoto, M 2008, 'Liquid-vapor nucleation simulation of Lennard-Jones fluid by molecular dynamics method', Fluid Dynamics Research, vol. 40, no. 7-8, pp. 597-605. https://doi.org/10.1016/j.fluiddyn.2007.12.012
Sekine M, Yasuoka K, Kinjo T, Matsumoto M. Liquid-vapor nucleation simulation of Lennard-Jones fluid by molecular dynamics method. Fluid Dynamics Research. 2008 Jul;40(7-8):597-605. https://doi.org/10.1016/j.fluiddyn.2007.12.012
Sekine, Marehito ; Yasuoka, Kenji ; Kinjo, Tomoyuki ; Matsumoto, Mitsuhiro. / Liquid-vapor nucleation simulation of Lennard-Jones fluid by molecular dynamics method. In: Fluid Dynamics Research. 2008 ; Vol. 40, No. 7-8. pp. 597-605.
@article{498d6c2cf666491d836ea8c71412be51,
title = "Liquid-vapor nucleation simulation of Lennard-Jones fluid by molecular dynamics method",
abstract = "The liquid-vapor nucleation phenomenon is important for understanding the initial stage of a process such as cavitation, boiling and phreatic explosion. The recent development in molecular simulation has enabled us to study the bubble nucleation phenomena from a molecular point of view. The molecular dynamics simulations of the homogeneous liquid-vapor nucleation for a Lennard-Jones fluid were carried out to microscopically investigate the initial stage of bubble formation. The system pressure was reduced by an uniform system expansion to initiate the liquid-vapor nucleation in the metastable state. The nucleation rate was calculated at three different temperatures by the survival probability of the bubble-free state. As a result, the nucleation rate was seven to nine orders of magnitude greater than that estimated by the classical nucleation theory and the ratio of the nucleation rate by molecular simulation to the classical theory depended on the temperature. The volume of the bubble nucleus was also calculated by two different methods.",
keywords = "Bubble nucleation, Metastable state, Molecular dynamics simulation, Negative pressure, Nucleation rate",
author = "Marehito Sekine and Kenji Yasuoka and Tomoyuki Kinjo and Mitsuhiro Matsumoto",
doi = "10.1016/j.fluiddyn.2007.12.012",
journal = "Fluid Dynamics Research",
T1 - Liquid-vapor nucleation simulation of Lennard-Jones fluid by molecular dynamics method
AU - Sekine, Marehito
AU - Yasuoka, Kenji
AU - Kinjo, Tomoyuki
AU - Matsumoto, Mitsuhiro
N2 - The liquid-vapor nucleation phenomenon is important for understanding the initial stage of a process such as cavitation, boiling and phreatic explosion. The recent development in molecular simulation has enabled us to study the bubble nucleation phenomena from a molecular point of view. The molecular dynamics simulations of the homogeneous liquid-vapor nucleation for a Lennard-Jones fluid were carried out to microscopically investigate the initial stage of bubble formation. The system pressure was reduced by an uniform system expansion to initiate the liquid-vapor nucleation in the metastable state. The nucleation rate was calculated at three different temperatures by the survival probability of the bubble-free state. As a result, the nucleation rate was seven to nine orders of magnitude greater than that estimated by the classical nucleation theory and the ratio of the nucleation rate by molecular simulation to the classical theory depended on the temperature. The volume of the bubble nucleus was also calculated by two different methods.
AB - The liquid-vapor nucleation phenomenon is important for understanding the initial stage of a process such as cavitation, boiling and phreatic explosion. The recent development in molecular simulation has enabled us to study the bubble nucleation phenomena from a molecular point of view. The molecular dynamics simulations of the homogeneous liquid-vapor nucleation for a Lennard-Jones fluid were carried out to microscopically investigate the initial stage of bubble formation. The system pressure was reduced by an uniform system expansion to initiate the liquid-vapor nucleation in the metastable state. The nucleation rate was calculated at three different temperatures by the survival probability of the bubble-free state. As a result, the nucleation rate was seven to nine orders of magnitude greater than that estimated by the classical nucleation theory and the ratio of the nucleation rate by molecular simulation to the classical theory depended on the temperature. The volume of the bubble nucleus was also calculated by two different methods.
KW - Bubble nucleation
KW - Metastable state
KW - Molecular dynamics simulation
KW - Negative pressure
KW - Nucleation rate
U2 - 10.1016/j.fluiddyn.2007.12.012
DO - 10.1016/j.fluiddyn.2007.12.012
JO - Fluid Dynamics Research
JF - Fluid Dynamics Research
10.1016/j.fluiddyn.2007.12.012