Simulations of Sol-to-Gel Modeling: Effects of Mobility, Reversibility, and Quality of Solvent
Physics and Astronomy
Some of our recent work on computer simulation modeling of the sol-to-gel transition for the polymerization by step reaction are presented. Depending on the variants of the model, a random distribution of bifunctional and tetrafunctional monomers of concentration C(2) and C(4) respectively, and their chains (bond-fluctuating) are used as primary reacting units on a simple cubic lattice as the initial sol-phase. Effects of solvent, temperature, mobility of monomers, rate of reaction, and reversibility are considered in understanding the evolution of microgels, onset of gelation and the nature of sol-to-gel transition, inhomogeneity, etc. Gel point (p(c), gel volume fraction (P(G)), weight average degree of polymerization (M(W)), structure factor (S(q, t)) show various interesting variations with the conversion factor (p). For example, sol-to-gel transition seems nonuniversal with respect to quality of the solvent, degree of inhomogeneity depends on the quality of solvent and rate of reaction due to interplay between the phase-separation and cross-linking.
Journal of Sol-Gel Science and Technology
Pandey, R. B.,
(1999). Simulations of Sol-to-Gel Modeling: Effects of Mobility, Reversibility, and Quality of Solvent. Journal of Sol-Gel Science and Technology, 15(2), 147-159.
Available at: http://aquila.usm.edu/fac_pubs/4671