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Related Experiment Video

Updated: May 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Direct molecular dynamics simulation of liquid-solid phase equilibria for a three-component plasma.

J Hughto¹, C J Horowitz, A S Schneider

¹Department of Physics and Nuclear Theory Center, Indiana University, Blooomington, Indiana 47405, USA. jhughto@astro.indiana.edu

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|February 2, 2013

Summary

This summary is machine-generated.

Neutron-rich neon-22 impurities in white dwarf stars do not significantly alter carbon-oxygen freezing. However, simulations show lower melting temperatures than predicted, indicating issues with current models for multicomponent mixtures.

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

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

Published on: September 17, 2021

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Last Updated: May 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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

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

Published on: September 17, 2021

Area of Science:

* Astrophysics
* Computational Physics
* Materials Science

Background:

* Carbon-oxygen white dwarfs are key astrophysical objects.
* Neutron-rich isotope ²²Ne is a potential impurity affecting stellar evolution.
* Understanding phase transitions in these dense stellar interiors is crucial.

Purpose of the Study:

* To investigate the influence of ²²Ne on the liquid-solid phase equilibria in carbon-oxygen-neon white dwarf interiors.
* To compare simulation results with existing theoretical models.

Main Methods:

* Employed molecular dynamics (MD) simulations to model carbon-oxygen-neon systems.
* Utilized a bond angle metric to identify distinct liquid, solid, and interface regions.
* Analyzed the composition of coexisting liquid and solid phases.

Main Results:

* MD simulations showed good agreement with the semianalytic model for phase composition.
* Trace amounts of ²²Ne did not significantly alter the chemical separation of carbon and oxygen.
* Systematically lower melting temperatures were observed in MD simulations compared to the semianalytic model, particularly with increasing impurity parameter Q_imp.

Conclusions:

* Small concentrations of ²²Ne are unlikely to qualitatively change the freezing process in white dwarf interiors.
* The discrepancy in melting temperatures suggests limitations in current models for multicomponent solid mixtures, specifically the linear mixing rule for free energy corrections.