RSeeds: Rigid Seeding Method for Studying Heterogeneous Crystal Nucleation.

Area of Science:

• Materials Science
• Physical Chemistry
• Computational Chemistry

Background:

• Heterogeneous nucleation is crucial in nature but computationally challenging.
• Current simulation methods face limitations due to long waiting times for nucleation events.
• Efficient methods are needed to study heterogeneous nucleation computationally.

Purpose of the Study:

• Introduce a novel seeding method, Rigid Seeding (RSeeds), for heterogeneous nucleation.
• Enable computationally fast and feasible studies of heterogeneous nucleation.
• Improve predictions of crystal polymorphs and nucleation rates.

Main Methods:

• Crystalline seeds are treated as pseudorigid bodies.
• Seeds are simulated on a surface with metastable liquid above melting temperature.
• RSeeds allows seeds to adapt and identify favorable seed-surface configurations.

Main Results:

• RSeeds successfully predicts ice polymorphs, exposed crystal planes, and surface rotations.
• The method was validated on flexible self-assembled monolayer, kaolinite, and model surfaces.
• RSeeds provides semiquantitative estimates for critical nucleus size and nucleation rates.

Conclusions:

• RSeeds significantly enhances the computational accessibility of heterogeneous nucleation studies.
• The method is valuable for predicting nucleation rates across many orders of magnitude.
• RSeeds facilitates reliable predictions of polymorph formation and nucleation kinetics.