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Updated: May 18, 2026

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

Direct molecular dynamics simulation of liquid-solid phase equilibria for two-component plasmas.

A S Schneider¹, J Hughto, C J Horowitz

¹Department of Physics and Nuclear Theory Center, Indiana University, Bloomington, Indiana 47405, USA. andschn@umail.iu.edu

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

|September 26, 2012

Summary

This summary is machine-generated.

This study maps the liquid-solid phase diagrams for carbon-oxygen and oxygen-selenium plasmas. Carbon-oxygen phase diagrams align with prior predictions, while oxygen-selenium shows faster diffusion and a lower melting point due to electron screening.

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Last Updated: May 18, 2026

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

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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

Area of Science:

Plasma Physics
Materials Science
Computational Chemistry

Background:

Understanding plasma phase behavior is crucial for astrophysics and materials science.
Previous models for carbon-oxygen and oxygen-selenium plasmas exist but require validation through advanced simulation techniques.

Purpose of the Study:

To determine the liquid-solid phase diagram for carbon-oxygen and oxygen-selenium plasma mixtures.
To investigate the influence of finite-size and nonequilibrium effects on phase behavior.
To provide accurate phase diagrams for astrophysical and materials science applications.

Main Methods:

Utilized two-phase molecular dynamics simulations with large ion counts (27,648 and 55,296).
Employed a bond angle metric to distinguish liquid, solid, and interface regions.
Calculated diffusion constants to monitor nonequilibrium effects and assess ion mobility.

Main Results:

The carbon-oxygen phase diagram shows excellent agreement with existing predictions, indicating minimal finite-size and nonequilibrium errors.
In the carbon-oxygen solid phase, oxygen ion diffusion is significantly slower than carbon ion diffusion.
The oxygen-selenium system exhibits remarkably fast oxygen diffusion in a selenium crystal, comparable to liquid phase diffusion, and a lower melting temperature than predicted, likely due to electron screening.

Conclusions:

The carbon-oxygen phase diagram is now considered accurately determined.
The oxygen-selenium system serves as a valuable model for nucleosynthesis ash, with its unique diffusion properties and melting point influenced by electron screening.