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Related Experiment Video

Updated: May 19, 2026

Induction of Microstreaming by Nonspherical Bubble Oscillations in an Acoustic Levitation System

Induction of Microstreaming by Nonspherical Bubble Oscillations in an Acoustic Levitation System

Published on: May 9, 2021

Thermodynamics and kinetics of bubble nucleation: simulation methodology.

Stacey L Meadley¹, Fernando A Escobedo

¹School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USA.

The Journal of Chemical Physics

|August 28, 2012

Summary

This study simulates liquid-to-vapor nucleation using three rare-event algorithms. Bubble volume is identified as a better reaction coordinate than global density for understanding nucleation barriers.

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Ligand-Mediated Nucleation and Growth of Palladium Metal Nanoparticles

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Published on: June 25, 2018

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Induction of Microstreaming by Nonspherical Bubble Oscillations in an Acoustic Levitation System

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Published on: May 9, 2021

Ligand-Mediated Nucleation and Growth of Palladium Metal Nanoparticles

Ligand-Mediated Nucleation and Growth of Palladium Metal Nanoparticles

Published on: June 25, 2018

Area of Science:

Physical Chemistry
Computational Physics
Chemical Engineering

Background:

Homogeneous nucleation is crucial for phase transitions.
Accurate simulation of nucleation barriers and rates is computationally challenging.
Rare-event algorithms offer advanced simulation capabilities.

Purpose of the Study:

To investigate liquid-to-vapor nucleation using three distinct rare-event algorithms.
To determine the free energy barrier and kinetic rate for nucleation in a Lennard-Jones fluid.
To compare the efficacy of different order parameters and simulation methods.

Main Methods:

Utilized boxed molecular dynamics, hybrid umbrella sampling Monte Carlo, and forward flux sampling algorithms.
Implemented novel methods for efficient use within the isothermal-isobaric ensemble.
Mapped the free energy surface using global density and largest bubble volume as order parameters.

Main Results:

The free energy barrier height was found to be larger when projected over bubble volume compared to global density.
Bubble volume proved to be a more suitable reaction coordinate for quantifying nucleation progression.
Observed cohesive, non-spherical bubble shapes with irregular, undulating surfaces, challenging theoretical assumptions.
Achieved good agreement in free energy barriers and rates across the employed simulation methods.

Conclusions:

Forward flux sampling and other rare-event algorithms provide complementary tools for nucleation studies.
Bubble volume is a more accurate descriptor of the nucleation pathway than global density.
Simulation results reveal complex bubble morphologies, necessitating refined theoretical models.