Ligancy effects on nucleation kinetics.

Area of Science:

• Materials Science
• Physical Chemistry
• Computational Physics

Background:

• Particle nucleation into crystalline structures is a fundamental process observed across diverse systems, including metals, metal-organic frameworks, colloids, and polymers.
• Understanding nucleation kinetics is crucial for controlling material properties and synthesis.

Purpose of the Study:

• To investigate the nucleation kinetics of particles with varying ligancies (z) at constant supersaturation (s).
• To determine key physico-chemical quantities such as growth probability P(n), critical nucleus size n*, and stationary nucleation rate J_s as a function of supersaturation.
• To rationalize numerical results using a self-consistent nucleation theory.

Main Methods:

• Kinetic Monte Carlo (KMC) simulations were employed to model the nucleation process.
• Simulations were conducted at a constant level of supersaturation (s).
• The study focused on particles with different ligancies (z).

Main Results:

• The critical nucleus size (n*) and stationary nucleation rate (J_s) exhibit a non-trivial dependence on supersaturation (s).
• Growth probability P(n) was determined as a function of supersaturation.
• Effective z-dependent parameters were identified that govern the nucleation behavior.

Conclusions:

• The study provides a theoretical framework, based on self-consistent nucleation theory, to understand and predict particle crystallization.
• Nucleation kinetics are effectively controlled by particle ligancy and supersaturation levels.
• The findings offer insights into the fundamental mechanisms governing crystal formation in various materials.