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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Poster 1

CPP 12.24: Poster

Montag, 5. September 2022, 18:00–20:00, P1

Simulation of reversible chain association using the reaction ensemble Monte Carlo — Pablo M. Blanco and •Peter Košovan — Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Hlavova 8, 128 00 Prague 2, Czech Republic.

Reversible association reactions are the key feature of many self-healing polymeric materials and controlled release systems. Simulations and theory are lagging behind the experimental progress in investigating such systems, partly due to the lack of a suitable implementation of an algorithm that would allow for such reversible reactions. In this work, we present an implementation of such reversible reactions within the Reaction-ensemble Monte Carlo framework (RxMC). To validate the algorithm, we simulated the polycondensation reactions, illustrated in Fig.1 (top). These reactions are common in polymer chemistry, and analytical predictions of the distribution of chain lengths at equilibrium are available, serving as an ideal test case for numerical simulations. Starting from the free monomers, we let the system evolve towards equilibrium, resulting in an ensemble of chains of various chain lengths, depending on the value of the equilibrium constant of the reaction. By comparing our simulation results with the theoretical predictions, we investigate the limitations of the algorithm, possible finite-size effect, and efficiency of its implementation. After initial validation, this reaction algorithm will be implemented in the ESPResSo simulation software (www.espressomd.org) that will enable its application to a broad class of problems involving reversible association reactions.