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The study of network formation as a cluster‐cluster diffusion‐limited aggregation process: Modelling of the curing of an epoxy‐resin using the Monte Carlo method
Author(s) -
Netz Paulo A.,
Samios Dimitrios
Publication year - 1994
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1994.040030308
Subject(s) - monte carlo method , epoxy , cluster (spacecraft) , curing (chemistry) , statistical physics , chemical physics , lattice (music) , chemistry , materials science , thermodynamics , physics , polymer chemistry , composite material , mathematics , computer science , statistics , programming language , acoustics
The study of network formation during the curing of an epoxy‐resin with anhydride and tertiary amine has been carried out by the Monte Carlo method. Both dynamical and structural properties are studied. The model resembles the well known cluster‐cluster aggregation: the reaction is modelled as a “geometrical” phenomenon and neglects attractive and repulsive energies except for an excluded volume condition. A reaction occurs always when two active sites are in the vicinity to each other, meaning that the “chemical” processes are taken to be much faster than diffusion (as in diffusion‐limited aggregation). Results are presented of two‐dimensional square lattice simulations with periodic boundary conditions and are discussed with respect to the proposed mechanism of the curing reaction and to the assumptions of the diffusion‐limited nature of the processes. The scope and limitations of such two‐dimensional simulations are discussed.