The accumulation of ice on aircraft surfaces at high altitudes poses a significant challenge, necessitating prompt de-icing interventions. This study employs the FENSAP-ICE numerical simulation tool to conduct a systematic analysis of icing characteristics under diverse meteorological conditions. Simultaneously, we explore the microscopic mechanisms of ice nucleation and the role of nanoprobes using coarse-grained water models and molecular dynamics (MD) simulations. By applying classical nucleation theory, we ascertain the critical nucleation radius of ice within an undercooling range of 60°C to 72°C, observing a decrease in the critical nucleation radius with increased undercooling. Additionally, we introduce a graphene rigid body sheet as a nanoprobe within the water box. Utilizing the NPT ensemble, we investigate the influence of varying the radius of the rigid body on ice nucleation within the box and determine the ice nucleation time through a Mean First-Passage Time (MFPT) fitting curve. The radius of the nanoprobe is fundamentally associated with the critical nucleation radius of ice. Heterogeneous nucleation commences when the nanoprobe's radius is equal to or greater than the critical nucleation radius of ice. Empirical data suggest that at higher temperatures, the temporal differentiation between the transitions from homogeneous to heterogeneous nucleation becomes more evident. Furthermore, Furthermore, the precision of the nanoprobes' radius measurement is progressively affected by temperature variations. By synthesizing both macroscopic and microscopic perspectives, this study offers valuable insights for advancing anti-icing research.
 

Molecular dynamics simulation, Classical nucleation theory, ICEM CFD, Heterogeneous nucleation, Ice nucleation.