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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Nanoparticle melting as a stefan moving boundary problem.

Bisheng Wu¹, Pei Tillman, Scott W McCue

¹Nanomechanics Group, School of Mathematics and Applied Statistics, University of Wollongong, Wollongong NSW 2522, Australia.

Journal of Nanoscience and Nanotechnology

|May 16, 2009

Summary

Interfacial tension accelerates nanoparticle melting. This study models melting dynamics, revealing unique temperature distributions in the solid core due to size-dependent melting points and surface effects.

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Area of Science:

Materials Science
Thermodynamics
Nanotechnology

Background:

Nanoparticle melting is crucial for applications like drug delivery and catalysis.
Classical models often neglect the influence of interfacial tension on melting dynamics.
Understanding size-dependent melting behavior is key to controlling nanomaterial properties.

Purpose of the Study:

To investigate the effect of interfacial tension on the melting rate of spherical nanoparticles.
To develop and solve a two-phase model incorporating the Gibbs-Thomson effect for nanoparticle melting.
To analyze the temperature distribution within the solid core during melting.

Main Methods:

Modeling nanoparticle melting as a moving boundary (Stefan) problem.
Incorporating the Gibbs-Thomson effect to describe size and interfacial tension dependence of melting temperature.
Numerical solution of the two-phase model using a front-fixing method.

Main Results:

Interfacial tension was found to significantly increase the speed of the nanoparticle melting process.
The temperature distribution within the solid core showed distinct behavior compared to models without interfacial tension.
The study provides a more accurate description of melting dynamics for small particles.

Conclusions:

Interfacial tension plays a critical role in accelerating nanoparticle melting.
Classical models are insufficient for accurately predicting melting behavior when surface effects are dominant.
This research offers insights into controlling thermal processes at the nanoscale.