We 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 over 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. © The Royal Society of Chemistry.

A molecular dynamics study of chemical gelation in a patchy particle model / Silvia, Corezzi; DE MICHELE, Cristiano; Emanuela, Zaccarelli; Daniele, Fioretto; Sciortino, Francesco. - In: SOFT MATTER. - ISSN 1744-683X. - STAMPA. - 4:6(2008), pp. 1173-1177. [10.1039/b719872h]

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

DE MICHELE, CRISTIANO;SCIORTINO, Francesco
2008

Abstract

We 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 over 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. © The Royal Society of Chemistry.
computer-simulation model; mixture; patchy ellipsoids; polymerization; sol-gel transition
01 Pubblicazione su rivista::01a Articolo in rivista
A molecular dynamics study of chemical gelation in a patchy particle model / Silvia, Corezzi; DE MICHELE, Cristiano; Emanuela, Zaccarelli; Daniele, Fioretto; Sciortino, Francesco. - In: SOFT MATTER. - ISSN 1744-683X. - STAMPA. - 4:6(2008), pp. 1173-1177. [10.1039/b719872h]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/362061
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