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Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets

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Crystal nucleation and the solid-liquid interfacial free energy.

Vladimir G Baidakov¹, Azat O Tipeev

¹Institute of Thermal Physics, Ural Branch of the Russian Academy of Sciences, 106, Amundsen Street, Ekaterinburg 620016, Russia. baidakov@itp.uran.ru

The Journal of Chemical Physics

|February 25, 2012

Summary

Molecular dynamics simulations reveal how crystal nuclei form in supercooled liquids. The effective surface energy of nuclei differs from flat interfaces, depending on temperature and pressure conditions.

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Area of Science:

Computational physics
Materials science
Chemical engineering

Background:

Crystal nucleation is fundamental to phase transitions.
Understanding nucleation kinetics is crucial for materials processing.
Classical nucleation theory provides a framework but requires experimental or simulated data.

Purpose of the Study:

To investigate crystal nucleation in a supercooled Lennard-Jones liquid using molecular dynamics.
To determine temperature and pressure dependencies of key nucleation parameters.
To calculate the effective surface energy of critical crystal nuclei.

Main Methods:

Molecular dynamics (MD) simulations were employed.
Simulations were performed on a supercooled Lennard-Jones liquid.
Classical nucleation theory was applied to analyze MD data.

Main Results:

Nucleation rate, Zeldovich factor, diffusion coefficient, critical nucleus radius, and pressure were determined.
Effective surface energy (γ(e)) was calculated.
It was found that γ(e) > γ(∞) at constant temperature and γ(e) < γ(∞) at constant pressure.

Conclusions:

The study provides insights into the thermodynamics and kinetics of crystal nucleation.
The effective surface energy of nuclei is sensitive to thermodynamic conditions.
Results highlight the limitations of classical nucleation theory for curved interfaces.