Radical initiated polymerization in a bi-functional mixture by a computer simulation model

A computer simulation model is used to study the rate of reaction and concentration of bond growth in a mixture of bi-functional groups on a cubic lattice. The primary objective of this simulation is to understand the polymerization behavior of vegetable oil derived macromonomers (VOMMs) in solution: VOMM consists of a mixture of olefins (A) and acrylates (B). A set of interactions between particles (A,B) and solvent (S) sites are used to equilibrate their distribution at concentrations (p_A, p_B). Based on the interaction strength and their relative concentrations, polymerization in four systems (VOMMs) are examined. The total polymer concentration (p = p_A + p_B) is varied. Free radical initiated polymerization is implemented via reaction pathways, i.e., radicals move from one functional group to another forming covalent bonds on their trails. Decay of reaction rate depends on system and shows various patterns with power-law, exponential, and their combination. Relative ratios of acrylates to olefin and their proximity are found to affect the overall A-B bond concentration.