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Computer-Based First-Principles Kinetic Monte Carlo Simulation of Polyethylene Glycol Degradation in Aqueous Phase UV/H2O2 Advanced Oxidation Process
journal contribution
posted on 2014-09-16, 00:00 authored by Xin Guo, Daisuke Minakata, John CrittendenWe
have developed a computer-based first-principles kinetic Monte
Carlo (CF-KMC) model to predict degradation mechanisms and fates of
intermediates and byproducts produced from the degradation of polyethylene
glycol (PEG) in the presence of hydrogen peroxide (UV/H2O2). The CF-KMC model is composed of a reaction pathway
generator, a reaction rate constant estimator, and a KMC solver. The
KMC solver is able to solve the predicted pathways successfully without
solving ordinary differential equations. The predicted time-dependent
profiles of averaged molecular weight, and polydispersitivity index
(i.e., the ratio of the weight-averaged molecular weight to the number-averaged
molecular weight) for the PEG degradation were validated with experimental
observations. These predictions are consistent with the experimental
data. The model provided detailed and quantitative insights into the
time evolutions of molecular weight distribution and concentration
profiles of low molecular weight products and functional groups. Our
approach may be useful to predict the fates of degradation products
for a wide range of complicated organic contaminants.