title: Characterization of polychlorinated alkane mixtures--a Monte Carlo modeling approach.
abstract: A Monte Carlo model was developed to characterize the molecular composition of polychlorinated alkane mixtures. The model is based upon a simulation of the free-radical chlorination process by which polychlorinated alkane mixtures are produced industrially from n-alkanes. In the model, the free-radical chlorination reaction was simulated by randomly selecting a position on a partially converted alkane molecule for target by chlorine free-radical attack. The relative reactivities of the hydrogen atoms on the alkane chain towards chlorine free-radical substitution were either determined experimentally or extrapolated from experimental results and incorporated into the model. The result of the simulation is the prediction of the detailed molecular composition of any PCA mixture. Good agreement was found when comparing the distribution of molecules predicted by the model to analytically determined distributions of real PCA mixtures. Results from the model were then coupled with rules describing the action of biological enzymes to estimate the upper limit possible for the aerobic biodegradation of PCA mixtures.
authors.affiliation: Department of Chemical Engineering, McGill University, 3610 University Street, Montreal, QC, Canada H3A 2B2.
authors.forename: Soren R
authors.initials: SR
authors.lastname: Jensen
authors.forename: Wayne A
authors.initials: WA
authors.lastname: Brown
authors.forename: Ester
authors.initials: E
authors.lastname: Heath
authors.forename: David G
authors.initials: DG
authors.lastname: Cooper
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D002244:Carbon; D006843:Hydrocarbons, Chlorinated / Q000737:chemistry*; D006859:Hydrogen; D008956:Models, Chemical; D009010:Monte Carlo Method; D015203:Reproducibility of Results
chemical_list: D000473:Alkanes; D006843:Hydrocarbons, Chlorinated; D002244:Carbon; D006859:Hydrogen