ESTIMATING REACTION CONSTANTS BY AB INITIO MOLECULAR MODELING: A STUDY ON THE OXIDATION OF PHENOL TO CATECHOL AND HYDROQUINONE IN ADVANCED OXIDATION PROCESSES


Autoria(s): Ramos, B.; Farah, Joao Pedro Simon; Teixeira, A. C. S. C.
Contribuinte(s)

UNIVERSIDADE DE SÃO PAULO

Data(s)

01/11/2013

01/11/2013

2012

Resumo

Molecular modeling is growing as a research tool in Chemical Engineering studies, as can be seen by a simple research on the latest publications in the field. Molecular investigations retrieve information on properties often accessible only by expensive and time-consuming experimental techniques, such as those involved in the study of radical-based chain reactions. In this work, different quantum chemical techniques were used to study phenol oxidation by hydroxyl radicals in Advanced Oxidation Processes used for wastewater treatment. The results obtained by applying a DFT-based model showed good agreement with experimental values available, as well as qualitative insights into the mechanism of the overall reaction chain. Solvation models were also tried, but were found to be limited for this reaction system within the considered theoretical level without further parameterization.

Identificador

BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING, SAO PAULO, v. 29, n. 1, pp. 113-120, JAN-MAR, 2012

0104-6632

http://www.producao.usp.br/handle/BDPI/37577

10.1590/S0104-66322012000100013

http://dx.doi.org/10.1590/S0104-66322012000100013

Idioma(s)

eng

Publicador

BRAZILIAN SOC CHEMICAL ENG

SAO PAULO

Relação

BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING

Direitos

openAccess

Copyright BRAZILIAN SOC CHEMICAL ENG

Palavras-Chave #MOLECULAR MODELING #CHEMICAL KINETICS #ADVANCED OXIDATION PROCESSES #HYDROXYL RADICALS #AQUEOUS PHENOL #DEGRADATION #ENGINEERING, CHEMICAL
Tipo

article

original article

publishedVersion