Modeling the polymerization behavior of vegetable-oil-derived macromonomers in solution by computer simulation

• Published in: Journal of polymer science. Part B, Polymer physics Vol. 42; no. 7; pp. 1164 - 1172
• Main Authors: Diamond, Keri L., Pandey, Ras B., Thames, Shelby F.
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 01.04.2004; Wiley
• Subjects: Applied sciences; Exact sciences and technology; modeling; Monte Carlo simulation; photopolymerization; Physicochemistry of polymers; Polymerization; Polymers and radiations; Crosslinked copolymer; Monte Carlo method; photopolymerization; modeling; Computer simulation; Lattice model; Theoretical study; Solution copolymerization; Acrylate copolymer; Vegetable oil; Monte Carlo simulation; Photochemical copolymerization
• ISSN: 0887-6266; 1099-0488
• DOI: 10.1002/polb.20020

A computer simulation model was used to study the polymerization behavior of multifunctional, vegetable‐oil‐derived macromonomers. Mixtures of olefins (A) and acrylates (B) were initially randomly dispersed on a cubic lattice of size L3. Interactions between A, B, and the solvent sites were considered with respect to their relative proximity, mobility and some kinetics. The Metropolis algorithm was used to move each functional group (A and B). Stirred and equilibrated samples were prepared before reaction initiation. Reactions between the functional groups were implemented with a bonding probability kαβ, which was subject to the availability of unsaturated bonds. The conversion factor, that is, the growth of A–B bonds, was analyzed for a range of polymer concentrations (p = 0.2–0.8) with different reaction probabilities (i.e., kαβ). A stirred (nonequilibrium) sample did not allow sufficient time for the functional groups to arrange according to the interaction parameters. Therefore, the simulations were rerun with equilibrated samples and were found to be consistent with experimental observations. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 1164–1172, 2004