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Updated: Jun 8, 2026

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

Demixing of a binary symmetric mixture studied with transition path sampling.

Elisabeth Schöll-Paschinger¹, Christoph Dellago

¹Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Muthgasse 107, A-1190 Vienna, Austria. elisabeth.schoell-paschinger@boku.ac.at

The Journal of Chemical Physics

|September 21, 2010

Summary

We simulated nucleation in a binary fluid undergoing phase separation. Cluster density, not just composition, is key, influencing whether nucleation occurs via small or large clusters.

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Area of Science:

Thermodynamics
Statistical Mechanics
Computational Chemistry

Background:

Phase transitions and nucleation are fundamental in physical chemistry.
Understanding demixing transitions in binary fluids is crucial for materials science.
Classical nucleation theory often simplifies complex nucleation mechanisms.

Purpose of the Study:

To investigate the nucleation mechanism of the demixing transition in a binary symmetric Lennard-Jones fluid.
To evaluate the suitability of the reaction coordinate used in classical nucleation theory.
To analyze the properties of critical nuclei using transition path sampling.

Main Methods:

Transition path sampling (TPS) simulations were employed.
The nucleation process was studied by analyzing harvested paths.
The transition state ensemble was determined to characterize critical nuclei.

Main Results:

The study examined nucleation in a binary fluid with coexisting phases at equal densities but different compositions.
The density of the growing cluster was found to be a critical factor in the nucleation pathway.
Nucleation was observed to proceed through either small, compact clusters or large clusters with lower densities.

Conclusions:

The density of the nucleating cluster significantly impacts the demixing transition mechanism.
Classical nucleation theory's assumptions regarding the reaction coordinate may require refinement for such systems.
Simulation results highlight the complex interplay of density and composition in fluid phase separation.