Naslov
Combined Modeling Approach for Optimization and Prediction of Photooxidative Degradation of Aromatics in Water

Autori
Kušić, Hrvoje ; Juretić, Daria ; Lončarić Božić, Ana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Abstracts of International workshop on solar energy materials (SOLMAT 2014), CD / Emin, Saim ; Valant, Matjaz ; Mavric, Tina - Vipava : University of Nova Gorica, 2014

Skup
International workshop on solar energy materials (SOLMAT 2014)

Mjesto i datum
Vipava, Slovenija, 17.06.2014. - 18.06.2014

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
wastewater; aromatics; photooxidation; response surface modeling; mechanistic modeling; structural-relationship modeling

Sažetak
Aromatic compounds based on single-benzene ring and various substituents represent a large group of chemicals produced worldwide and consequently found in various wastestreams. Many of those compounds, particularly chloro-and nitro- substituted, are designated as priority pollutants due to their bio-recalcitrance, high toxicity, and potential carcinogenic and mutagenic effect. Therefore, their elimination from wastestreams is highly required. Advanced oxidation processes (AOPs), characterized as destructive and low- or non-waste generating water treatment methods, have the potential for biodegradability improvement and detoxification of industrial wastestreams. When appropriate wastewater treatment technologies are considered, the optimization and prediction of system behavior by simulating the processes occurring within are of particular value. Empirical mathematical modeling, such as response surface modeling (RSM), offers a simple solution for process optimization within set process boundaries, but degradation mechanisms and pathways of organics are not considered within. On the other hand, mechanistic modeling includes degradation mechanisms and pathways of organics and provides valuable information on the system behavior outside of set process limits. However, such modeling actions can be very challenging in the case of AOPs ; they encompass chemical reactions characteristic for AOP type, as well as reactions describing the radical chain mechanism in water matrix. The main limitations in both modeling approaches are related with their specificity for particular pollutant/AOP system. Simple and flexible model should provide a general relationship between process parameters and kinetics, as well as the structural characteristics of present pollutants. The optimization of process effectiveness can be accomplished by combining empirical mathematical (e.g. RSM) and structural-relationship modeling approach (e.g. QSPR – quantitative structure property relationship). Resulting model can be generalized for similar pollutant structure domain. By combining mechanistic modeling and QSPR, general kinetic parameters are introduced bringing the complex degradation schemes. This study demonstrate feasibility of combined modeling approach applied at the set of 30 aromatics ; typical single-benzene ring water pollutants with various substituents.

Izvorni jezik
Engleski

Znanstvena područja
Kemijsko inženjerstvo

POVEZANOST RADA