Computer-based first-principles kinetic modeling of degradation pathways and byproduct fates in aqueous-phase advanced oxidation processes

Environmental Science and Technology

Volumn 48, Issue 10, 2014, Pages 5718-5725

  Guo, Xin ^a   Minakata, Daisuke ^b   Niu, Junfeng ^c   Crittenden, John ^a  

^a Georgia Institute of Technology   (United States)

^b Michigan Technological University   (United States)

^c BEIJING NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONE; ALGAE; DEGRADATION; KINETIC THEORY; ORDINARY DIFFERENTIAL EQUATIONS; OXIDATION RESISTANCE; PHOTOLYSIS; RATE CONSTANTS; TOXICITY;

ADVANCED OXIDATION PROCESS; ADVANCED OXIDATION PROCESSES; CONCENTRATION PROFILES; DEGRADATION MECHANISM; DEGRADATION PATHWAYS; DEGRADATION PROCESS; PARENT COMPOUNDS; REACTION PATHWAYS;

BYPRODUCTS;

ACETONE; HYDROGEN PEROXIDE; TRICHLOROETHYLENE;

AQUEOUS SOLUTION; COMPUTER; CONCENTRATION (COMPOSITION); DETOXIFICATION; GREEN ALGA; HYDROGEN PEROXIDE; NUMERICAL MODEL; OXIDATION; PHOTODEGRADATION; PHOTOLYSIS; REACTION KINETICS; REACTION RATE; TOXICITY;

ADVANCED OXIDATION PROCESS; ARTICLE; CALCULATION; CHRONIC TOXICITY; COMPUTER MODEL; CONTROLLED STUDY; DEGRADATION KINETICS; GREEN ALGA; NONHUMAN; OXIDATION; PHOTOLYSIS; PREDICTION; REACTION ANALYSIS; REDUCTION KINETICS; ULTRAVIOLET RADIATION;

ACETONE; COMPUTER SIMULATION; HYDROGEN PEROXIDE; KINETICS; MODELS, THEORETICAL; OXIDATION-REDUCTION; PHOTOLYSIS; TRICHLOROETHYLENE; ULTRAVIOLET RAYS; WATER;

EID: 84901068287     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es500359g     Document Type: Article

References (31)

1. Rosenfeldt, E. J.; Linden, K. G. Degradation of endocrine disrupting chemicals bisphenol A, ethinyl estradiol, and estradiol during UV photolysis and advanced oxidation processes Environ. Sci. Technol. 2004, 38, 5476-5483
2. Huber, M. M.; Canonica, S.; Park, G.-Y.; von Gunten, U. Oxidation of pharmaceuticals during ozonation and advanced oxidation processes Environ. Sci. Technol. 2003, 37, 1016-1024
3. Stefan, M. I.; Hoy, A. R.; Bolton, J. R. Kinetics and mechanism of the degradation of acetone in dilute aqueous solution sensitized by the UV photolysis of hydrogen peroxide Environ. Sci. Technol. 1996, 30, 2382-2390
4. 2 process Environ. Sci. Technol. 1999, 33, 870-873
5. 2 advanced oxidation process: product study and kinetic modeling Environ. Sci. Technol. 2007, 41, 1696-1703
6. 2 process Environ. Sci. Technol. 2000, 34, 650-658
7. Stefan, M. I.; Bolton, J. R. Mechanism of the degradation of 1,4-dioxane in dilute aqueous solution using the UV/Hydrogen peroxide process Environ. Sci. Technol. 1998, 32, 1588-1595
8. Cooper, W. J.; Cramer, C. J.; Martin, N. H.; Mezyk, S. P.; OShea, K. E.; von Sonntag, C. Free radical mechanisms for the treatment of methyl tert -butyl ether (MTBE) via advanced oxidation/reductive processes in aqueous solutions Chem. Rev. 2009, 109, 1302-1345
9. Richardson, S. D. Water Analysis: Emerging contaminants and current issues Anal. Chem. 2009, 81, 4645-4677
10. Van Geem, K. M.; Reyniers, M. F.; Marin, G. B.; Song, J.; Matheu, D. M.; Green, W. H. Automatic reaction network generation using RMG for steam cracking of n-hexane AIChE J. 2006, 52, 718-730
11. Khan, S. S.; Broadbelt, L. J. Automated mechanism generation. Part 2: application to atmospheric chemistry of alkanes and oxygenates J. Atmos. Chem. 2009, 63, 157-186
12. Pfaendtner, J.; Broadbelt, L. J. Mechanistic modeling of lubricant degradation. 2. The autoxidation of decane and octane Ind. Eng. Chem. Res. 2008, 47, 2897-2904
13. Broadbelt, L. J.; Stark, S. M.; Klein, M. T. Computer generated pyrolysis modeling: on-the-fly generation of species, reactions, and rates Ind. Eng. Chem. Res. 1994, 33, 790-799
14. Li, K.; Crittenden, J. Computerized pathway elucidation for hydroxyl radical-induced chain reaction mechanisms in aqueous phase advanced oxidation processes Environ. Sci. Technol. 2009, 43, 2831-2837
15. •) reaction rate constants Environ. Sci. Technol. 2009, 43, 6220-6227
16. Minakata, D.; Crittenden, J. Linear free energy relationships between aqueous phase hydroxyl radical reaction rate constants and free energy of activation Environ. Sci. Technol. 2011, 45, 3479-3486
17. Minakata, D.; Song, W.; Crittenden, J. Reactivity of aqueous phase hydroxyl radical with halogenated carboxylate anions: experimental and theoretical studies Environ. Sci. Technol. 2011, 45, 6057-6065
18. Minakata, D.; Mezyk, S.; Jones, J.; Crittenden, J. C.; Song, W. Uniform theory and application of linear free energy relationships for aqueous phase radical-involved chemical reactions. Proc. Natl. Acad. Sci. U.S.A. 2014, in press
19. Lu, T.; Law, C. K. A directed relation graph method for mechanism reduction Proc. Combust. Inst. 2005, 30, 1333-1341
20. Office of pollution prevention and toxics, United States Environmental Protection Agency: Pollution prevention (P2) assessment framework. 1998.
21. William, W. M.; Howard, P. H. Users Guide for the ECOSAR Class Program; Syracuse Research Corp.: New York, 1998.
22. Office of Pollution Prevention and Toxics, United States Environmental Protection Agency: http://www.pbtprofiler.net/default.asp (accessed 2013).
23. United States Environmental Protection Agency. OncoLogicTM Users Manual; United States Environmental Protection Agency: Washington, DC, 2005.
24. Neta, P.; Huie, R. E.; Ross, A. B. Rate constants for reactions of peroxyl radicals in fluid solutions J. Phys. Chem. Ref. Data 1990, 19, 413-513
25. Neta, P.; Grodkowski, J.; Ross, A. B. Rate constants for reactions of aliphatic carbon-centered radicals in aqueous solution J. Phys. Chem. Ref. Data 1996, 25, 709-1050
26. -) in aqueous solution J. Phys. Chem. Ref. Data 1988, 17, 513-886
27. Von Sonntag, C.; Schuchmann, H.-P. The elucidation of peroxyl radical reactions in aqueous solution with the help of radiation-chemical methods Angew. Chem., Int. Ed. Engl. 1991, 30, 1229-1253
28. Hindmarsh, A. C.; Gear, C. W. Ordinary differential equation system solver, UCID-30001 Rev. 3; Lawrence Livermore Laboratory: Livermore, CA, 1974.
29. Schaefer, T.; Schindelka, J.; Hoffmann, D.; Herrmann, H. Laboratory kinetic and mechanistic studies on the OH-initiated oxidation of acetone in aqueous solution J. Phys. Chem. A 2012, 116, 6317-6326
30. Russell, G. A. Deuterium-isotope effects in the autoxidation of aralkyl hydrocarbons-mechanism of the interaction of peroxy radicals J. Am. Chem. Soc. 1957, 79, 3871-3877
31. 2: An experimental and CBS-QB3 computational study Int. J. Mass Spectrom. 2006, 249, 240-251