Modeling of Polymerization Behavior of Mixtures of Acrylates and Olefins via Computer Simulation
Physics and Astronomy
Computer simulations are performed to study the polymerization behavior of olefins and acrylates in an effective solvent, a coarse description for vegetable oil derived macromonomers (VOMMs) in solution. Olefin (A) and acrylate (B) are represented by particles with molecular weights M-A and M-B and limited functionality ( with a maximum of two covalent bonds each) on a cubic lattice. A set of interactions between these units, solvent (S) constituents and their relative concentrations (p(A), p(B), p(S)) are used to model the perceived behavior of VOMM. Before initiating the polymerization, the system is equilibrated using the Metropolis algorithm. The covalent bonding between monomeric units is implemented stochastically for different reaction probabilities. Growth of each bond type (A-B, B-B) is studied as a function of polymer concentration p = p(A) + p(B) for four different model systems appropriate for VOMMs. The fraction of bond growth as a function of polymer concentration (p) is consistent with laboratory data.
Diamond, K. L.,
Pandey, R. B.,
Thames, S. F.
(2004). Modeling of Polymerization Behavior of Mixtures of Acrylates and Olefins via Computer Simulation. Structural Chemistry, 15(5), 509-516.
Available at: http://aquila.usm.edu/fac_pubs/3007