QUANTITATIVE USE OF MODEL-COMPOUND INFORMATION - MONTE-CARLO SIMULATION OF THE REACTIONS OF COMPLEX MACROMOLECULES

A Monte Carlo simulation of complex depolymerization reactions was developed. Transition probabilities derived through analysis of simple prototype reaction sequences were used to test reactive sites in a polymer. This stochastic approach allowed facile accounting of the often confounding effects of unequal reactivity, nearest-neighbor substituents, and oligomer molecular weight distributions. The simulations matched all available deterministic solutions and further showed that the confounding effects noted above can influence the effectiveness of process strategies derived from model compound information. © 1990, American Chemical Society. All rights reserved.