STOCHASTIC SIMULATION OF POLYMER REACTIONS

A procedure is developed for stochastic simulation of dynamics of polymer reactions in a homogeneous, batch or continuous flow reactor. The procedure is applicable to condensation-type reactions involving linear macromolecules, and yields the dynamic evolution of product microcomposition. A molecule is represented by an ordered set of group identifiers, group being segment of a molecule which is indivisible with respect to the reactions occurring in the system. Link is a reactive site between adjacent groups. The reactor space is a combination of vectors, representing the types of species in the reactor, their weights and the weights of the links associated with them. The occurrence of various events such as inflow, outflow, volatilisation and reactions, is regarded as random. A priori probabilities of occurrence of these events and magnitudes of the changes they bring about in the reactor space are related to their global rates. Deterministic bias and event scaling techniques are employed to improve accuracy of the simulation. The procedure is illustrated with a test example. The developed procedure is general in its applicability to stochastic modelling of any homogeneous, condensation-type polymerisation process