title: Predictions for isomer distributions of toxic dioxins and furans in selected industrial combustion processes.
abstract: Three thermodynamic databases of polychlorinated dibenzo-p-dioxins and dibenzo-furans (PCDD/Fs) have been used to simulate the PCDD/F isomer distribution in industrial combustion processes. The three databases had been derived using the Group Additivity approach and two computational molecular modelling methods, Modified Neglect of Diatomic Overlap (MNDO) and Parametrized Model 3 (PM3), respectively. The predictions of the toxic PCDD/F isomer distributions using the three different databases have been compared with measured values from industrial processes. An excellent agreement between the predictions using the MNDO method and the measured data has been obtained. It is concluded that the PCDD/F isomer distributions within each group observed in these combustion processes may be thermodynamically controlled.
authors: Lehrstuhl für Theoretische Hüttenkunde, Rheinisch-Westfalische Technische Hochschule Aachen (RWTH Aachen), Germany. tan@lth.rwth-aachen.de
authors: Pengfu
authors: P
authors: Tan
authors: Iñaki
authors: I
authors: Hurtado
authors: Dieter
authors: D
authors: Neuschütz
mesh_terms: D001572:Benzofurans / Q000032:analysis / Q000737:chemistry*; D016208:Databases, Factual; D000072338:Dibenzofurans, Polychlorinated; D005544:Forecasting; D017745:Incineration; D007220:Industrial Waste; D007536:Isomerism; D008958:Models, Molecular; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000032:analysis / Q000737:chemistry*; D012989:Soil Pollutants / Q000032:analysis*; D013696:Temperature
chemical_list: D001572:Benzofurans; D000072338:Dibenzofurans, Polychlorinated; D007220:Industrial Waste; D000072317:Polychlorinated Dibenzodioxins; D012989:Soil Pollutants