Multistep nucleation of anisotropic molecules

Area of Science:

• Physics
• Materials Science
• Biophysics

Background:

• Phase transitions are common in anisotropic materials across various scientific disciplines.
• Understanding how molecular anisotropy influences these transitions remains a challenge.

Purpose of the Study:

• To numerically investigate the phase transition dynamics in a model system of anisotropic molecules.
• To elucidate the role of molecular anisotropy in nucleation processes.

Main Methods:

• Utilized molecular dynamics simulations.
• Employed machine learning and molecular cluster analysis.
• Generated free energy landscapes to map nucleation pathways.

Main Results:

• Discovered a multistep nucleation process involving layered (smectic) ordering.
• Identified metastable molecular clusters preceding supercritical nuclei.
• Demonstrated that classical nucleation theory cannot explain these dynamics.

Conclusions:

• Simple anisotropic molecules exhibit complex nucleation behavior.
• The findings offer deeper insights into phase transitions in anisotropic systems.
• The numerical approach is valuable for studying biological and functional materials.