Molecular dynamics insights into electric Field-Induced heterogeneous ice nucleation

In this study, molecular dynamics simulations on the LAMMPS platform were used to investigate heterogeneous ice nucleation of water molecules based on the TIP4P/Ice-Water molecular model. We have developed a method for calculating electric field force for the TIP4P model, revealing distinct outcomes in the absence and presence of an electric field. In the absence of the electric field, both single and mixed ice structures are observed as final states. In contrast, the introduction of an electric field exclusively leads to the formation of a single ice structure, effectively reducing the energy barrier associated with heterogeneous nucleation. Importantly, this study highlights the significant impact of the electric field, resulting in the controlled formation of a specific ice structure and a pronounced reduction in the energy barrier for non-homogeneous nucleation. These findings provide valuable insights for the freezing industry, offering theoretical guidance for optimizing the freezing process. The developed method for electric field force calculation, specifically tailored to the TIP4P water molecule model, contributes to advancing our understanding of the complex dynamics in ice nucleation and holds promise for practical applications in controlled freezing environments. © 2024 Elsevier B.V.