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Canonical free-energy barrier of particle and polymer cluster formation

Author

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  • Johannes Zierenberg

    (Institut für Theoretische Physik, Universität Leipzig)

  • Philipp Schierz

    (Institut für Theoretische Physik, Universität Leipzig)

  • Wolfhard Janke

    (Institut für Theoretische Physik, Universität Leipzig)

Abstract

A common approach to study nucleation rates is the estimation of free-energy barriers. This usually requires knowledge about the shape of the forming droplet, a task that becomes notoriously difficult in macromolecular setups starting with a proper definition of the cluster boundary. Here we demonstrate a shape-free determination of the free energy for temperature-driven cluster formation in particle as well as polymer systems. Combined with rigorous results on equilibrium droplet formation, this allows for a well-defined finite-size scaling analysis of the effective interfacial free energy at a fixed density. We first verify the theoretical predictions for the formation of a liquid droplet in a supersaturated particle gas by generalized-ensemble Monte Carlo simulations of a Lennard-Jones system. Going one step further, we then generalize this approach to cluster formation in a dilute polymer solution. Our results suggest an analogy with particle condensation, when the macromolecules are interpreted as extended particles.

Suggested Citation

  • Johannes Zierenberg & Philipp Schierz & Wolfhard Janke, 2017. "Canonical free-energy barrier of particle and polymer cluster formation," Nature Communications, Nature, vol. 8(1), pages 1-7, April.
    • Handle: RePEc:nat:natcom:v:8:y:2017:i:1:d:10.1038_ncomms14546
    DOI: 10.1038/ncomms14546
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