Canonical free-energy barrier of particle and polymer cluster formation

Johannes Zierenberg (), Philipp Schierz () and Wolfhard Janke ()
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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

Nature Communications, 2017, vol. 8, issue 1, 1-7

Abstract: 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.

Date: 2017
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DOI: 10.1038/ncomms14546

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