Effective Nucleation Size for Ice Crystallization

Area of Science:

• * Physical Chemistry
• * Materials Science
• * Chemical Physics

Background:

• * The kinetics of ice nucleation are complex, with prior studies showing varied critical nucleation sizes.
• * Classical Nucleation Theory (CNT) has limitations in explaining spontaneous ice nucleation due to defects.

Purpose of the Study:

• * To investigate the kinetics of spontaneously grown and ideal ice nuclei using molecular dynamics.
• * To develop a generalized nucleation theory applicable to diverse conditions and materials.

Main Methods:

• * All-atom molecular dynamics simulations were utilized.
• * Exploration of spontaneously grown and ideal ice nuclei kinetics.

Main Results:

• * Significant kinetic disparities were observed between spontaneously grown and ideal ice nuclei.
• * Nucleation defects were identified as a challenge for CNT in spontaneous nucleation.
• * A generalized nucleation theory was proposed, describing kinetics via a corrected critical nucleus size.

Conclusions:

• * The generalized nucleation theory accurately describes ice crystal nucleation kinetics.
• * The corrected critical nucleus size follows a linear law, similar to CNT assumptions.
• * The proposed theory offers insights for studying nucleation kinetics in other crystalline materials.