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Updated: Apr 16, 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

Exploring composition fluctuations and their dynamics in binary mixtures using coarse-grained molecular dynamics.

Siddharth Sundararaman^1,2, Suman Chakraborty², G Brian Stephenson³

¹Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, USA.

The Journal of Chemical Physics

|April 15, 2026

Summary

This summary is machine-generated.

Molecular simulations reveal critical fluctuations in rare earth element extractant mixtures. These findings help predict liquid-liquid extraction phase behavior and improve separation processes.

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Area of Science:

Chemical Engineering
Materials Science
Computational Chemistry

Background:

Liquid-liquid extraction is crucial for separating rare earth elements and strategic materials.
Phase instabilities and third-phase formation limit the efficiency of these processes.
Molecular simulation of these phase transitions is complex due to emergent long-range structures.

Purpose of the Study:

To investigate the structure, scattering behavior, and dynamics of amide/diluent systems using molecular simulations.
To understand the mesoscale structure and dynamics relevant to liquid-liquid extraction phase behavior.
To establish criteria for achieving converged simulation statistics of critical fluctuations.

Main Methods:

Coarse-grained molecular dynamics simulations using the MARTINI 2.0 force field.
Simulations conducted across various extractant mole fractions and temperatures.
Analysis of scattering profiles, correlation lengths, and dynamical properties.

Main Results:

Equilibrium composition fluctuations exhibit scattering profiles described by the Ornstein-Zernike form.
Correlation lengths and intensities show power-law growth consistent with 3D Ising critical exponents.
Three distinct dynamical processes (diffusive, convective, vibrational) were identified.

Conclusions:

Simulation results provide a framework for linking mesoscale structure and dynamics to experimental measurements.
The study quantifies equilibration criteria for critical fluctuations in simulations.
Findings aid in understanding and optimizing liquid-liquid extraction processes for strategic material separation.