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Updated: Nov 29, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Improved phase-field models of melting and dissolution in multi-component flows.
Eric W Hester1, Louis-Alexandre Couston2,3, Benjamin Favier4
1School of Mathematics and Statistics, The University of Sydney, Sydney, New South Wales 2006, Australia.
We introduce a novel second-order phase-field model for simulating melting and dissolution in multi-component flows. This accurate model simplifies complex phase-change simulations, overcoming limitations of existing first-order methods.
Area of Science:
- Computational fluid dynamics
- Materials science
- Phase-field modeling
Background:
- Standard phase-field models offer simplified computation for phase-change problems but suffer from first-order accuracy.
- This inaccuracy leads to errors proportional to the diffuse interface thickness, limiting simulation precision.
- Accurate simulation of melting and dissolution in multi-component flows is crucial for various engineering applications.
Purpose of the Study:
- To develop and analyze the first second-order accurate phase-field model that combines melting and dissolution.
- To provide a computationally simple and accurate method for simulating challenging phase-change phenomena.
- To establish a general framework for asymptotic analysis of diffuse-interface methods.
Main Methods:
- Development of a second-order accurate phase-field model integrating melting and dissolution.
- Application of a general framework for asymptotic analysis of diffuse-interface methods in arbitrary geometries.
- Validation of the model's second-order convergence using two benchmark problems with the Dedalus spectral code.
Main Results:
- The developed model achieves second-order accuracy, significantly reducing errors associated with diffuse interfaces.
- The framework unifies previous second-order models for melting/dissolution and fluid-solid interaction.
- Successful validation in benchmark problems confirms the model's accuracy and robustness.
Conclusions:
- The novel second-order phase-field model offers a significant advancement for simulating multi-component phase-change flows.
- This approach simplifies complex simulations while maintaining high accuracy, applicable to existing computational codes.
- The established framework provides a pathway for developing more accurate diffuse-interface methods.
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