Thermodynamics of Systems Containing Flexible-Chain Polymers

Klenin, V. J.; Frenkelʹ, S. I︠a︡.

doi:10.1016/b978-0-444-82373-1.x5000-0

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Monte-Carlo simulation of transient gel formation and break-up during reversible aggregation

Gimel

Nicolai

Durand

2001

The European Physical Journal E

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Monte-Carlo simulations of reversible aggregation on a cubic lattice were done by introducing a finite probability (P ) of nearest neighbours to form a bond. Depending on the volume fraction of occupied sites (φ) and P we observed different phenomena by monitoring as a function of time the space filling and the distribution of the aggregates and the gel fraction. At smaller values of P the system develops into an equilibrium distribution of aggregates of which the average size increases with increasing φ until above a critical value the system percolates. At larger values of P the system phase separates into two phases with different densities. Above a critical value of φ the system percolates during a finite time. The life time of the gel and the maximum gel fraction were studied as a function of P .

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