Modelling a new, low CO2 emissions, hydrogen steelmaking process

In an effort to develop breakthrough technologies that enable drastic reduction in CO2 emissions from steel industry (ULCOS project), the reduction of iron ore by pure hydrogen in a direct reduction shaft furnace was investigated. After experimental and modelling studies, a 2D, axisymmetrical steady-state model called REDUCTOR was developed to simulate a counter-current moving bed reactor in which hematite pellets are reduced by pure hydrogen. This model is based on the numerical solution of the local mass, energy and momentum balances of the gas and solid species by the finite volume method. A single pellet sub-model was included in the global furnace model to simulate the successive reactions (hematite->magnetite ->wustite->iron) involved in the process, using the concept of additive reaction times. The different steps of mass transfer and possible iron sintering at the grain scale were accounted for. The kinetic parameters were derived from reduction experiments carried out in a thermobalance furnace, at different conditions, using small hematite cubes shaped from industrial pellets. Solid characterizations were also performed to further understand the microstrutural evolution. First results have shown that the use of hydrogen accelerates the reduction in comparison to CO reaction, making it possible to design a hydrogen-operated shaft reactor quite smaller than current MIDREX and HYL. Globally, the hydrogen steelmaking route based on this new process is technically and environmentally attractive. CO2 emissions would be reduced by more than 80%. Its future is linked to the emergence of the hydrogen economy

Modeling on-grate MSW incineration with experimental validation in a batch incinerator

This Article presents a 2-D steady-state model developed for simulating on-grate municipal solid waste incineration, termed GARBED-ss. Gas-solid reactions, gas flow through the porous waste particle bed, conductive, convective, and radiative heat transfer, drying and pyrolysis of the feed, the emission of volatile species, combustion of the pyrolysis gases, the formation and oxidation of char and its gasification by water vapor and carbon dioxide, and the consequent reduction of the bed volume are described in the bed model. The kinetics of the pyrolysis of cellulosic and noncellulosic materials were experimentally derived from experimental measurements. The simulation results provide a deep insight into the various phenomena involved in incineration, for example, the complete consumption of oxygen in a large zone of the bed and a consequent char-gasification zone. The model was successfully validated against experimental measurements in a laboratory batch reactor, using an adapted sister version in a transient regime. © 2010 American Chemical Society

Prédiction de l'évolution granulométrique et morphologique d'une poudre dans un four tournant

National audienceThe dry conversion process for making UO2 nuclear fuel pellets consists of two steps: hydrolysis of UF6 to UO2F2, followed by reducing pyrohydrolysis to UO2 in a rotary kiln. The physical characteristics (morphology, particle size distribution) of the powder obtained at the kiln end determine the final properties (sinterability, flow-ability, green strength). We developed a mathematical model describing the morphological evolution of the powder in the rotary kiln, which enables us to predict morphological characteristics of UO2 powder as functions of the processing conditions. Firstly, the powder flow in the kiln was modelled, including the exchanges between a dense phase (powder bed) and an airborne phase (particles showering down). An original feature of this model is to consider the effect of lifters for calculating the dynamic variables. Secondly, the phenomena responsible for the changes in morphology and grain size were identified and modelled. A population of fractal agglomerates was considered, whose number and size change due to Brownian and sedimentation agglomeration, sintering, breaking up, and chemical reactions. The model is based on population balances and the particle size distribution is divided into sections. Results of both dynamic and morphological calculations are compared to available measurements. Lastly, the influence of the different mechanisms of morphological evolution on the final size distribution is analysed

Thermodynamic study of heavy metals behavior during municipal waste incineration

The incineration of municipal solid waste (MSW) contributes significantly to the presence of heavy metals in urban area aerosols. It is thus important to ascertain the quantities and chemical forms of the heavy metals (HM) that are emitted from the incineration plant stacks. The behaviour of HM, which depends strongly on the thermal and chemical environments, was investigated herein with a modelling approach, consisting of several parts. First, a refuse bed combustion model was developed for simulating on-grate MSW incineration. It describes most of the physico-chemical and thermal phenomena occurring during waste combustion. Second, results from the bed model were taken as boundary conditions to perform 3D simulations of the post-combustion zone and of the boiler. The case studied was of the Strasbourg incineration plant. Finally, the local thermal conditions and the local elementary compositions of gas and solid phases obtained from these simulations were used to carry out thermodynamic calculations of the speciation of HM at each point in the incinerator. The results for four metals (Cd, Zn, Pb, Cr) are presented, discussed and compared to available data. Predicted species are in agreement with observations for volatile metals, except lead, whose volatilization seems overestimated

Correlation kinetic energy of many-electron systems: a modified Colle-Salvetti approach

The Colle and Salvetti approach [Theoret. Chim. Acta, 37, 329 (1975)] to the calculation of the correlation energy of a system is modified in order to explicitly include into the theory the kinetic contribution to the correlation energy. This is achieved by deducing from a many electrons wave function, including the correlation effects via a Jastrow factor, an approximate expression of the one-electron reduced density matrix. Applying the latter to the homogeneous electron gas, an analytic expression of the correlation kinetic energy is derived. The total correlation energy of such a system is then deduced from its kinetic contribution inverting a standard procedure. At variance of the original Colle-Salvetti theory, the parameters entering in both the kinetic correlation and the total correlation energies are determined analytically, leading to a satisfactory agreement with the results of Perdew and Wang [Phys. Rev. B 45, 13244 (1992)]. The resulting (parameter-free) expressions give rise to a modified-local-density approximation that can be used in self-consistent density-functional calculations. We have performed such calculations for a large set of atoms and ions and we have found results for the correlation energies and for the ionization potentials which improve those of the standard local-density approximation.Comment: 26 page

Characterization of sulfur and chlorine behavior during pyrolysis of biomass and waste

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