Title

Modeling of Polymerization Behavior of Mixtures of Acrylates and Olefins via Computer Simulation

Document Type

Article

Publication Date

10-1-2004

Department

Physics and Astronomy

Abstract

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.

Publication Title

Structural Chemistry

Volume

15

Issue

5

First Page

509

Last Page

516