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Updated: Jun 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Variational umbrella seeding for calculating nucleation barriers.

Willem Gispen¹, Jorge R Espinosa², Eduardo Sanz²

¹Soft Condensed Matter & Biophysics, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 1, 3584 CC Utrecht, The Netherlands.

The Journal of Chemical Physics

|May 15, 2024

Summary

We developed variational umbrella seeding, a new computational method to accurately calculate nucleation barriers. This technique improves upon existing seeding and umbrella sampling methods for faster and more reliable results in materials science.

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Area of Science:

Computational materials science
Chemical physics
Thermodynamics

Background:

Calculating nucleation barriers is crucial for understanding phase transitions.
Existing methods like seeding and umbrella sampling have limitations in accuracy and computational efficiency.
The choice of order parameter significantly impacts the reliability of nucleation barrier calculations.

Purpose of the Study:

Introduce variational umbrella seeding, a novel computational technique.
Enhance the accuracy and efficiency of nucleation barrier calculations.
Provide a versatile method applicable to various nucleation phenomena.

Main Methods:

Variational umbrella seeding refines the original seeding approach.
The method is less sensitive to the choice of order parameter.
Extensive testing was performed on different systems.

Main Results:

Demonstrated excellent accuracy for crystal nucleation in nearly hard spheres.
Validated the method using two distinct water models (mW and TIP4P/ICE).
Achieved superior accuracy compared to seeding and faster computation than umbrella sampling.

Conclusions:

Variational umbrella seeding offers a significant advancement in calculating nucleation barriers.
The method's robustness and speed make it broadly applicable.
Potential for extension to study homogeneous melting, condensation, and cavitation.