ESTIMATING REACTION CONSTANTS BY AB INITIO MOLECULAR MODELING: A STUDY ON THE OXIDATION OF PHENOL TO CATECHOL AND HYDROQUINONE IN ADVANCED OXIDATION PROCESSES
Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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Data(s) |
01/11/2013
01/11/2013
2012
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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 |
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 |