Electric-Field Gradient at Cd Impurities in In2o3. A FLAPW Study

We report an ab initio study of the electric-field gradient tensor (EFG) at Cd impurities located at both inequivalent cationic sites in the semiconductor In2O3. Calculations were performed with the FLAPW method, that allows us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host lattice in a fully self-consistent way. From our results for the EFG (in excellent agreement with the experiments), it is clear that the problem of the EFG at impurities in In2O3 cannot be described by the point-charge model and antishielding factors.Comment: 4 pages, 2 figures, and 2 table

Chemical characterization and economic evaluation of the coal fly ash pre-washing and carbonation process

In the present laboratory-scale study, the combination of washing and carbonation processes was examined to evaluate the feasibility to reduce the environmental impact of coal power plants. Three different washing solutions (tap, distilled and sea water) were used to pre-treat coal fly ash and the corresponding effect on direct gas-solid carbonation and final metal leaching was evaluated. Finally, a preliminary economic evaluation of the process was performed. In terms of captured CO2, the results have shown that significant amounts can be captured, although, as expected, the leaching of soluble salts in water such as Ca and Mg reduce the CO2 uptake. In terms of heavy metal's leaching, the application of pre-washing and carbonation treatment significantly affected the metal immobilization on the final residue. The pre-washing with sea water allowed to reach a sensible improvement since only selenium, chlorides and sulphates resulted outside the range for disposing of the carbonated residue in landfill for non-hazardous waste

Solvent recovery system for a CO2-MEA reactive absorption-stripping plant

The solvent recovery section from the exhaust gas represents an important auxiliary part for an industrial CO2 post-combustion capture plant by the reactive absorption-stripping process. In this work, a partial condenser and a water-wash section configuration were designed to reach 1 ppm of solvent in the exhaust gas, and compared using the Total Annual Cost (TAC) as economic index. Both the configurations ensured the required recovery performance. The results highlighted that the partial condenser alternative is more convenient in terms of capital annualized costs and water make-up, but at the same time it is strongly penalized by the high operating costs for the cooling water. Therefore, the configuration in which the absorber is equipped with the water-wash section resulted the option with the minimum TAC

Adaptive feedback control for a pasteurization process

The milk pasteurization process is nonlinear in nature, and for this reason, the application of linear control algorithms does not guarantee the obtainment of the required performance in every condition. The problem is here addressed by proposing an adaptive algorithm, which was obtained by starting from an observer-based control approach. The main result is the obtainment of a simple PI-like controller structure, where the control parameters depend on the state of the system and are adapted online. The proposed algorithm was designed and applied on a simulated process, where the temperature dependence of the milk's physical properties was considered. The control strategy was tested by simulating different situations, particularly when time-varying disturbances entered the system. The use of the adaptive rule reduces the variance generally introduced by the PI or PID controller

Performance and Evaluation of the Global Modeling and Assimilation Office Observing System Simulation Experiment

The National Aeronautics and Space Administration Global Modeling and Assimilation Office (NASA/GMAO) has spent more than a decade developing and implementing a global Observing System Simulation Experiment framework for use in evaluting both new observation types as well as the behavior of data assimilation systems. The NASA/GMAO OSSE has constantly evolved to relect changes in the Gridpoint Statistical Interpolation data assimiation system, the Global Earth Observing System model, version 5 (GEOS-5), and the real world observational network. Software and observational datasets for the GMAO OSSE are publicly available, along with a technical report. Substantial modifications have recently been made to the NASA/GMAO OSSE framework, including the character of synthetic observation errors, new instrument types, and more sophisticated atmospheric wind vectors. These improvements will be described, along with the overall performance of the current OSSE. Lessons learned from investigations into correlated errors and model error will be discussed

Simulation of AMVs for OSSEs

An algorithm to simulate locations of atmospheric motion vectors (AMVs) for use in observing system simulation experiments (OSSEs) is described and demonstrated. It is intended to obviate likely deficiencies in nature run data [standard meteorological parameters and aerosol tracers] if used to produce images for feature tracking. The algorithm employs probabilistic functions that are tuned based on distributions of real observations and histograms of nature run fields. For distinct observation types, the algorithm produces geographical and vertical distributions, time - mean counts, and typical spacings of simulated locations that are, at least, qualitatively similar to those of real observations and are associated with nature run cloud and water vapor fields. It thus appears suitable for generating realistic atmospheric motion vectors for use in observing system simulation experiments

Analysis of hybrid separation schemes for levulinic acid separation by process intensification and assessment of thermophysical properties impact

From the time levulinic acid was listed as one of the top-12 building blocks for the sugars-high value compounds conversion, the interest in this compound increased. As part of its possible production route, the definition of viable separation schemes appears of paramount importance in the overall development of levulinic acid exploitation. Hybrid sequences where liquid-liquid extraction is followed by distillation were considered proving how the direct and direct-indirect separation schemes appeared to be the best alternatives in terms of total annual cost and environmental impact. These alternatives were further analyzed to improve their design by complementing the process simulator database with thermophysical experimental values. After obtaining a reliable design for the hybrid direct and direct-indirect configurations used as benchmarks, two intensified al-ternatives were generated. The first intensified configuration is classified as thermodynamically equivalent sequence, while the second one includes a divided wall column. For both, it was achieved a reduction of the total annual cost of 11% without any penalty for the environmental impact compared to the reference case

Hydrated metal salt pretreatment and alkali catalyzed reactive distillation: A two-step production of waste cooking oil biodiesel

In this work, a novel method was proposed for the conversion of waste cooking oil into biodiesel. A two-step approach based on a pretreatment with AlCl3•6H2O to convert FFA into the relevant methyl esters, followed by the complete transesterification of glycerides, under KOH catalysis in a reactive distillation column, was considered. The pretreatment with AlCl3•6H2O allowed to obtain two different phases: an oily phase, rich in FAME and triacylglycerols and with a very limited content of water (100 ppm), and residual FFA (1 mgKOH /goil), and a methanol phase, in which most of the catalyst, water and monoacylglycerols were dissolved in. The esterified stream was characterized by its composition and used to obtain new kinetic parameters to be used in the setting of the reactive distillation. The reactive distillation column was proved to be efficient in obtaining a biodiesel stream with a purity requirement conform to the EN14214 standards. The transesterification step was characterized by a specific heating requirement of 701.3 kJ per kg of biodiesel produced

The problem of a metal impurity in an oxide: ab-initio study of electronic and structural properties of Cd in Rutile TiO2

In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab-initio study of the relaxations introduced in TiO2 when a Cd impurity replaces substitutionally a Ti atom. Using the Full-Potential Linearized-Augmented-Plane-Wave method we obtain relaxed structures for different charge states of the impurity and computed the electric-field gradients (EFGs) at the Cd site. We find that EFGs, and also relaxations, are dependent on the charge state of the impurity. This dependence is very remarkable in the case of the EFG and is explained analyzing the electronic structure of the studied system. We predict fairly anisotropic relaxations for the nearest oxygen neighbors of the Cd impurity. The experimental confirmation of this prediction and a brief report of these calculations have recently been presented [P.R.L. 89, 55503 (2002)]. Our results for relaxations and EFGs are in clear contradiction with previous studies of this system that assumed isotropic relaxations and point out that no simple model is viable to describe relaxations and the EFG at Cd in TiO2 even approximately.Comment: 11 pages, 8 figures, Revtex 4, published in Physical Review

Ab initio study of magnetism at the TiO2/LaAlO3 interface

In this paper we study the possible relation between the electronic and magnetic structure of the TiO2/LaAlO3 interface and the unexpected magnetism found in undoped TiO2 films grown on LaAlO$_3$. We concentrate on the role played by structural relaxation and interfacial oxygen vacancies. LaAlO3 has a layered structure along the (001) direction with alternating LaO and AlO2 planes, with nominal charges of +1 and -1, respectively. As a consequence of that, an oxygen deficient TiO2 film with anatase structure will grow preferently on the AlO2 surface layer. We have therefore performed ab-initio calculations for superlattices with TiO2/AlO2 interfaces with interfacial oxygen vacancies. Our main results are that vacancies lead to a change in the valence state of neighbour Ti atoms but not necessarily to a magnetic solution and that the appearance of magnetism depends also on structural details, such as second neighbor positions. These results are obtained using both the LSDA and LSDA+U approximations.Comment: Accepted for publication in Journal of Materials Scienc