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Mechanisms for formation, chlorination, dechlorination and destruction of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs)
Polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/Fs) constitute a group of persistent organic pollutants that form almost inexorably in all thermal and combustion operations.Expand
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Formation of dioxins and furans during combustion of treated wood
Polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/F, dioxin) are produced in combustion of wood treated with copper-based preservatives. This review summarises and analysesExpand
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Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid.
We present an ab initio procedure for accurately calculating aqueous-phase pKa values and apply it to study the acidity of nitrous acid (HNO2, or HONO). The aqueous-phase pK(a) of nitrous acid wasExpand
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Effects of wind flow on self-heating characteristics of coal stockpiles
The oxidation process occurring in stockpiles of reactive materials, such as coal, induces a natural convection flow field within the pile. Due to porosity of the stockpile, this flow field isExpand
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Analysis of the mechanism of the low-temperature oxidation of coal
The mechanism of the oxidation of coal at low temperatures, i.e., below 100°C, was examined using measurements of the gases emitted from a bed of coal in an isothermal flow reactor. Employing anExpand
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Kinetic modeling of low-temperature oxidation of coal
A kinetic model has been developed for determining the rate of oxygen consumption and production of carbon oxides during the oxidation of coal at low temperatures (i.e. <100°C), based on currentExpand
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Low-temperature oxidation of coal at elevated pressures
A mathematical model is presented to describe steady-state mass transfer and oxidation processes in coal at low temperatures in a fixed-bed flow reactor. The model incorporates the effects of partialExpand
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Quantum chemical investigation of formation of polychlorodibenzo-p-dioxins and dibenzofurans from oxidation and pyrolysis of 2-chlorophenol.
Density functional theory (DFT) calculations have been used to obtain thermochemical parameters for formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/PCDF) from the oxidation ofExpand
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Computational study of the oxidation and decomposition of dibenzofuran under atmospheric conditions.
The atmospheric degradation of dibenzofuran (DF) initiated by OH addition has been studied by using density functional theory (B3LYP method). Site C1 in DF is predicted to be the favored site for OHExpand
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Thermal decomposition of solid oxygenated complexes formed by coal oxidation at low temperatures
Solid oxygenated complexes formed by coal oxidation play an important role in low-temperature oxidation of coal. Using an isothermal-flow reactor, the decomposition behaviour of solid oxygenatedExpand
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