Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (04): 715-722.doi: 10.3866/PKU.WHXB201301312

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Molecular Dynamics Simulation of Heterogeneous Nucleation of Argon Vapor onto a Spherical Solid Particle

SONG Fenhong1, LIU Chao1, ZHOU Xuan2   

  1. 1 Key Laboratory of Low-Grade Energy Utilization Technologies and Systems of Ministry of Education, College of Power Engineering, Chongqing University, Chongqing 400030, P. R. China;
    2 Department of Mechanical Engineering, University of Michigan-Dearborn, Dearborn, MI 48128, USA
  • Received:2012-10-08 Revised:2013-01-28 Published:2013-03-25
  • Supported by:

    The project was supported by the Research Fund for the Doctoral Program of Higher Education, China (20090191110016).

Abstract:

Heterogeneous nucleation often occurs in the atmosphere, but its microscopic mechanism is mostly unknown. In our work, molecular dynamics simulations were performed to explore the dynamic characteristics of the heterogeneous nucleation of supersaturated argon vapor onto a spherical solid nanoparticle. We discuss the effect of the cooling rate on the evolution of the system temperature, the cluster distribution, the cluster size, and the nucleation rate during the nucleation process. Our results show that the pre-existing nucleus plays an important role in the cluster formation stage. Furthermore, in the system with a pre-existing heterogeneous nucleus, a critical cooling rate (1.8×10-9J·s-1) exists at which homogeneous nucleation emerges and coexists with heterogeneous nucleation but heterogeneous nucleation still dominates the entire nucleation process.

Key words: Heterogeneous nucleation, Cooling rate, Homogeneous nucleation, Cluster, Molecular dynamics simulation

MSC2000: 

  • O641