A molecular dynamics study of chemical gelation in a patchy particle model (Articolo in rivista)

Type
Label
  • A molecular dynamics study of chemical gelation in a patchy particle model (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/b719872h (literal)
Alternative label
  • Silvia Corezzi (a,b); Cristiano De Michele (c,d); Emanuela Zaccarelli (c,d); Daniele Fioretto (b,c); Francesco Sciortino (c,d) (2008)
    A molecular dynamics study of chemical gelation in a patchy particle model
    in Soft matter (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Silvia Corezzi (a,b); Cristiano De Michele (c,d); Emanuela Zaccarelli (c,d); Daniele Fioretto (b,c); Francesco Sciortino (c,d) (literal)
Pagina inizio
  • 1173 (literal)
Pagina fine
  • 1177 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.rsc.org/en/content/articlelanding/2008/sm/b719872h (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 4 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 6 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • (a) CNR-INFM Polylab, Universita` di Pisa, Largo Pontercorvo 3, Pisa, I-56127 (b) Dipartimento di Fisica, Universita` di Perugia, Via A. Pascoli, Perugia, I-06100 (c) CNR-INFM CRS Soft, Universita` di Roma, 'La Sapienza', P. le A. Moro 2, Roma, I-00185 (d) Dipartimento di Fisica, Universita` di Roma, 'La Sapienza', P. le A. Moro 2, Roma, I-00185 (literal)
Titolo
  • A molecular dynamics study of chemical gelation in a patchy particle model (literal)
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. (literal)
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