A molecular dynamics study of chemical gelation in a patchy particle model

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dc.creatorCorezzi, Silvia
dc.creatorDe Michele, Cristiano
dc.creatorZaccarelli, Emanuela
dc.creatorFioretto, Daniele
dc.creatorSciortino, Francesco
dc.date2008-02-27
dc.date.accessioned2026-07-07T09:23:33Z
dc.date.available2026-07-07T09:23:33Z
dc.descriptionWe report event-driven molecular dynamics simulations of the irreversible gelation of hard ellipsoids of revolution containing several associating groups, characterizing how the cluster size distribution evolves as a function of the extent of reaction, both below and above the gel point. We find that in a very large interval of values of the extent of reaction, parameter-free mean-field predictions are extremely accurate, providing evidence that in this model the Ginzburg zone near the gel point, where non-mean field effects are important, is very limited. We also find that the Flory's hypothesis for the post-gelation regime properly describes the connectivity of the clusters even if the long-time limit of the extent of reaction does not reach the fully reacted state. This study shows that irreversibly aggregating asymmetric hard-core patchy particles may provide a close realization of the mean-field model, for which available theoretical predictions may help control the structure and the connectivity of the gel state. Besides chemical gels, the model is relevant to network-forming soft materials like systems with bioselective interactions, functionalized molecules and patchy colloids.
dc.description6 pages, 4 figures, to be published in Soft Matter
dc.identifierhttps://arxiv.org/abs/0802.3976
dc.identifierhttp://arxiv.org/abs/0802.3976
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/155773
dc.subjectSoft Condensed Matter
dc.subjectDisordered Systems and Neural Networks
dc.titleA molecular dynamics study of chemical gelation in a patchy particle model
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