A revised Lennard-Jones potential for bubble nucleation study of argon based on the molecular dynamics simulation method

Abstract

Bubble nucleation in boiling heat transfer is a microscale phenomenon, which is usually investigated by the molecular dynamics simulation method with the study object of argon. The simple potential model of argon favors revealing the bubble nucleation mechanism. However, the published works indicate that the required heating temperature for achieving bubble nucleation inside liquid argon is unreasonable and usually over the critical temperature. Therefore, in this study, a revised Lennard-Jones (L-J) potential for bubble nucleation study of argon is proposed based on the “PK” norm that bubble nucleation happens when the average kinetic energy of a group of liquid atoms exceeds their potential barrier (absolute value of atomic potential energy). The parameters α and β are added to the original L-J potential to weaken the phase transition barrier and reduce atomic balance distance, corresponding to the functions of lowering onset nucleation temperature and avoiding the unreasonable change of liquid argon properties, respectively. Besides, a moving top wall based on the force balance is conducted to maintain the simulation system pressure at the expected value. Simulation results indicate that based on the revised L-J potential and pressure controlled at one atmosphere, only the evaporation phenomenon happens when the heat source temperature is fixed at 85 K within the simulation time of 10 ns, while it converts into the bubble nucleation phenomenon as the thermostat temperature is raised to 90 K, which is very close to the onset boiling temperature of liquid argon (87.2 K). In addition, the relative differences between the original and revised potentials in the density, thermal conductivity, and thermal diffusion coefficient are 1.31%, 33.50%, and 233.33%, respectively. The difference in the third property is significant, but compared with the benchmark value obtained by the popular property database RefProp, the computational accuracy of the revised potential is higher than the original potential. Hence, the revised L-J potential is more suitable for the bubble nucleation study of argon by using the molecular dynamics simulation method.