Metal corrosion is a thermodynamically spontaneous process. Given that corrosion needs to be observed at the macroscopic to the nanoscale level, the elaboration of the complex process of metal corrosion at the atomic level is a contemporary problem. However, there are no theoretical studies on the reactive molecular dynamics of the droplet-to-metal corrosion behavior. The simulation of reactive molecular dynamics is one of the modern tools for the study of chemical reactions at the nanoscale and has a promising application. In this paper, firstly, the basic principles of molecular dynamics simulation are explained, the reactive force field is also introduced, and three kinds of software that may be needed for molecular dynamics simulation are summarized. Secondly, the moving and stationary droplets are modeled. Then, the corrosion behavior of moving and stationary droplets on metals is analyzed. Finally, it summarizes the current problems faced by reactive molecular dynamics and looks forward to its future development.

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Research on the Corrosion Behavior of Droplet-To-Metal Based on Reactive Molecular Dynamics Simulation

  • Can Zhao,
  • Xiang Tan,
  • Na Kong,
  • Pengfei You,
  • Changke Chen,
  • Hang Dong,
  • Jianping Zhou

摘要

Metal corrosion is a thermodynamically spontaneous process. Given that corrosion needs to be observed at the macroscopic to the nanoscale level, the elaboration of the complex process of metal corrosion at the atomic level is a contemporary problem. However, there are no theoretical studies on the reactive molecular dynamics of the droplet-to-metal corrosion behavior. The simulation of reactive molecular dynamics is one of the modern tools for the study of chemical reactions at the nanoscale and has a promising application. In this paper, firstly, the basic principles of molecular dynamics simulation are explained, the reactive force field is also introduced, and three kinds of software that may be needed for molecular dynamics simulation are summarized. Secondly, the moving and stationary droplets are modeled. Then, the corrosion behavior of moving and stationary droplets on metals is analyzed. Finally, it summarizes the current problems faced by reactive molecular dynamics and looks forward to its future development.