Computer-based first-principles kinetic Monte Carlo simulation of polyethylene glycol degradation in aqueous phase UV/H2O2 advanced oxidation process

Environmental Science and Technology

Volumn 48, Issue 18, 2014, Pages 10813-10820

  Guo, Xin ^a   Minakata, Daisuke ^b   Crittenden, John ^a  

^a Georgia Institute of Technology   (United States)

^b Michigan Technological University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BYPRODUCTS; DEGRADATION; FORECASTING; INTELLIGENT SYSTEMS; MOLECULAR WEIGHT DISTRIBUTION; ORDINARY DIFFERENTIAL EQUATIONS; POLYETHYLENE GLYCOLS; POLYETHYLENES; RATE CONSTANTS;

ADVANCED OXIDATION PROCESSES; CONCENTRATION PROFILES; DEGRADATION MECHANISM; DEGRADATION PRODUCTS; FIRST-PRINCIPLES KINETIC MONTE CARLO; LOW MOLECULAR WEIGHT; ORGANIC CONTAMINANT; REACTION PATHWAYS;

MONTE CARLO METHODS;

HYDROGEN; HYDROGEN PEROXIDE; MACROGOL; MACROGOL DERIVATIVE;

COMPUTER SIMULATION; CONCENTRATION (COMPOSITION); DEGRADATION; EXPERIMENTAL STUDY; HYDROGEN PEROXIDE; MONTE CARLO ANALYSIS; OXIDATION; POLYMER; PREDICTION; REACTION KINETICS; TIME DEPENDENT BEHAVIOR;

AQUEOUS SOLUTION; ARTICLE; COMPUTER; DEGRADATION; DISPERSION; ENVIRONMENTAL IMPACT; MOLECULAR WEIGHT; MONTE CARLO METHOD; OXIDATION; PREDICTION; QUANTITATIVE ANALYSIS; REACTION ANALYSIS; ULTRAVIOLET RADIATION; CHEMISTRY; COMPUTER SIMULATION; KINETICS; OXIDATION REDUCTION REACTION; THEORETICAL MODEL; TIME FACTOR;

COMPUTER SIMULATION; HYDROGEN PEROXIDE; KINETICS; MODELS, THEORETICAL; MOLECULAR WEIGHT; MONTE CARLO METHOD; OXIDATION-REDUCTION; POLYETHYLENE GLYCOLS; TIME FACTORS; ULTRAVIOLET RAYS;

EID: 84924798244     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es5029553     Document Type: Article

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