Folding kinetics of a polymer [corrigendum]
Bart Vorselaars, \v{S}t\v{e}p\'an R\r{u}\v{z}i\v{c}ka, David Quigley, and Michael P. Allen
TL;DR
This paper corrects previous entropy calculations for a polymer's folding kinetics, confirming the effectiveness of forward-flux sampling in predicting crystallization rates after addressing earlier computational errors.
Contribution
It provides corrected entropy and freezing temperature data for a homopolymer, validating forward-flux sampling as a reliable method for crystallization rate estimation.
Findings
Corrected entropy calculations align with previous simulation methods.
Forward-flux sampling accurately predicts crystallization rates.
Wang-Landau results now consistent with FFS and brute-force simulations.
Abstract
In our original article (Phys. Chem. Chem. Phys., 2012, 14, 60446053) a convergence problem resulted in an averaging error in computing the entropy from a set of Wang-Landau Monte-Carlo simulations. Here we report corrected results for the freezing temperature of the homopolymer chain as a function of the range of the non-bonded interaction. We find that the previously reported forward-flux sampling (FFS) and brute-force (BF) simulation results are in agreement with the revised Wang-Landau (WL) calculations. This confirms the utility of FFS for computing crystallisation rates in systems of this kind.
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Taxonomy
TopicsMachine Learning in Materials Science · thermodynamics and calorimetric analyses · Polymer crystallization and properties