Molecular-Scale Modeling of the Degradation of Phenol in Advanced Oxidation Processes Reaction Media

摘要

Modeling, in its diverse length and time scales, has been pointed as one of the most remarkable features responsible for the advances in Chemical Engineering science. The smallest physically relevant scale modeling deals with frozen individual molecules; an approach known as quantum modeling (QM): length scales of the order of Angstrons (10~(-10) m) and no time effects taken into account. Modeling in this scale is useful to obtain a large amount of data on properties which can be further applied into other modeling approaches or serve as parameters to process design and optimization. In this work, Density Functional and Semiempirical methods were used to study the degradation of phenol promoted by hydroxyl radicals, as those generated in Advanced Oxidation Processes media. The results are discussed and compared with experimental data collected by the group. A method is presented for modeling ChE interesting reactions and obtaining kinetic constant values.