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1.	Alander, Eva M., et al. (författare) Agglomeration and adhesion free energy of paracetamol crystals in organic solvents 2007 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 53:10, s. 2590-2605 Tidskriftsartikel (refereegranskat)abstract The agglomeration of paracetamol during crystallization in different pure solvents has been investigated. Narrowly sieved crystals were suspended as seeds and allowed to grow and agglomerate at constant supersaturation and temperature. Particles from each experiment were examined by image analysis and multivariate data evaluation, for the number of crystals per particle. From the resulting number distribution, parameters defining the degree of agglomeration were extracted. The degree of agglomeration among the product particles is fairly low in water, methanol, and ethanol, while it is substantial in acetone particularly, but also in acetonitrile and methyl ethyl ketone. Surfaces of large, well-grown paracetamol crystals have been characterized by contact angle measurements. The surface free energy components of different crystal faces have been estimated using Lifshitz-van der Waals acid-base theory. The data are used for estimation of the solid-liquid interfacial free energy of each face in the solvents of the agglomeration experiments and the corresponding crystal-crystal adhesion free energy of pairs of faces. The degree of agglomeration in different solvents does correlate to the free energies of adhesion. This supports the hypothesis that the influence of the solvent on the crystal agglomeration relates to physico-chemical adhesion forces between crystal faces in the solution.
2.	Andersson, Ronnie, 1975, et al. (författare) Modeling the breakup of fluid particles in turbulent flows 2006 Ingår i: AICHE Journal. - 1547-5905 .- 0001-1541. ; 52:6, s. 2031-2038 Tidskriftsartikel (refereegranskat)abstract A model for breakup of fluid particles in turbulent flows is presented in this article. In the new model two criteria, one stress and one energy criteria, are required to be fulfilled for breakup to occur. A new model for interaction frequency between fluid particles and turbulent eddies is also introduced. Analysis of the model reveals that eddies close in size and up to three times larger than the fluid particle contribute most to the overall breakup rate. This explains the experimental findings by the authors and by other researchers presented recently in the literature that fluid particles often deform significantly before breakup occurs. A high-speed imaging technique, 4000 Hz, was used to measure the breakup rate directly without introducing assumptions regarding the daughter size distributions and the number of fragments formed upon breakup. Validation with these measurements shows that the new model gives excellent predictions. © 2006 American Institute of Chemical Engineers.
3.	Andersson, Ronnie, 1975, et al. (författare) On the breakup of fluid particles in turbulent flows 2006 Ingår i: AICHE Journal. - 1547-5905 .- 0001-1541. ; 52:6, s. 2020-2030 Tidskriftsartikel (refereegranskat)abstract Dynamics of bubble and drop breakup in turbulent flows have been studied in detail, using a high-speed CCD camera. Analysis of breakup times, deformations, deformation velocities, number of fragments, and the resulting daughter size distributions show that there are several important differences in the breakup mechanism of bubbles and drops. It is shown that the increase in interfacial energy prior to breakup exceeds the increase after breakup. The use of an activation barrier that better describes the turbulent structures that can interact with fluid particles and also cause breakup is proposed. Measurements under identical hydrodynamic conditions reveal that an internal flow redistribution mechanism is responsible for generation of unequal-sized bubble fragments. Due to the three orders of magnitude higher density of liquids than of gases, this mechanism does not occur for drops. The measurements also show that assumption of binary breakup is reasonable for bubbles but not for drops.© 2006 American Institute of Chemical Engineers.
4.	Andersson, SL, et al. (författare) Reducing NOx in diesel exhausts by SCR technique: Experiments and simulations 1994 Ingår i: AIChE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 40:11, s. 1911-1919 Tidskriftsartikel (refereegranskat)abstract Results of experiments are compared to simulations of the performance of V2O5/gamma-alumina SCR catalyst used to remove nitrogen oxides from diesel exhausts. The kinetic model is based on Eley-Rideal kinetics. Temperature programmed desorption (TPD) of the ammonia is used to evaluate adsorption/desorption parameters. Stationary experiments on a 3.6-dm(3) engine with a 4.8-dm(3) honeycomb catalyst is used to evaluate kinetic rate parameters for the reduction of NO with NH3. The desorption activation energy, E(a,des), is best fitted as a function of surface coverage yielding E(a,des) = 240 * (1-0.44 * theta(NH3)(0.36)) kJ/mol. A dynamic test (FTP) with a 12-dm(3) engine and 24.8-dm(3) honeycomb catalyst is done with a stoichiometric injection of ammonia. The NOx conversion is 52%, but during the freeway traffic the conversion reached 72%. The prediction of NOx conversion is good, but there are some deviations for temperature and ammonia slip.
5.	Andrae, Johan, et al. (författare) A Design Concept to Reduce Fuel NOx in Catalytic Combustion of Gasified Biomass 2003 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 49:8, s. 2149-2157 Tidskriftsartikel (refereegranskat)abstract A reactor concept was studied to reduce the fuel NOx at conditions relevant to catalytic combustion of gasified biomass containing ammonia. A hybrid reactor is modeled with passive and active channels, where only part of the fuel is combusted catalytically in the active channels. The completion of the reactions is carried out in the subsequent homogeneous zone. The air-fuel ratio is found to be the most important parameter for the NOx emission level. When the primary zone is operated fuel-lean, no favorable conditions are established for selective noncatalytic reduction reactions in the homogeneous zone, and the fuel nitrogen is largely oxidized to NO. However, if the air supply to the monolith is staged rich-lean, a 95% reduction in NO is possible. The NO reduction is facilitated by the remaining fuel components, CO and H-2.
6.	Andrae, Johan, 1973-, et al. (författare) Wall Effects of Laminar Hydrogen Flames over Platinum and Inert Surfaces 2000 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 46:7, s. 1454-1460 Tidskriftsartikel (refereegranskat)abstract Different aspects of wall effects in the combustion of lean, laminar and stationary hydrogen flames in an axisymmetric boundary-layer flow were studied using numerical simulations with the program CRESLAF. The importance of the chemical wall effects compared to thermal wall effects caused by heat transfer to a cold wall was investigated in the reaction zone by using different combustion systems at atmospheric pressure. Surface mechanisms include a catalytic surface, an inert surface that promotes radical recombinations, and a completely inert wall used as reference was the simplest possible boundary condition. The analysis of the results show that for the richer combustion case ( = 0.5) the surface chemistry gives significant wall effects, while the thermal and velocity boundary layer gives rather small effects. But for the leaner combustion case ( = 0.1) the thermal and velocity boundary layer gives more significant wall effects, while surface chemistry gives less significant wall effects compared to the other case. As expected, the overall wall effects were more pronounced for the leaner combustion case.
7.	Azimi, Golnar, 1985, et al. (författare) (MnzFe1—z)yOx combined oxides as oxygen carrier for chemical-looping with oxygen uncoupling 2013 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 59:2, s. 582-588 Tidskriftsartikel (refereegranskat)abstract Oxygen carrier particles with the composition (Mn0.8,Fe0.2)2O3 were found to readily release gas phase oxygen at 850°C, and were capable to oxidize CH4 completely and convert wood char rapidly to CO2 during experiments in a batch fluidized bed reactor. The particles were able to release oxygen corresponding to more than 3% of their mass in less than 40 s. Because of the low price and favourable environmental properties of manganese and iron oxides, this finding could be of great importance for the development of chemical-looping combustion with oxygen uncoupling
8.	Baxevanidis, Pantelis, et al. (författare) Group contribution-based LCA models to enable screening for environmentally benign novel chemicals in CAMD applications 2022 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 68:3 Tidskriftsartikel (refereegranskat)abstract This study considers the development of suitable models for the estimation of life cycle assessment (LCA) indices of organic chemicals. Unlike state-of-the-art models, the tools developed here correlate LCA indices with the molecular composition according to the well-established group contribution (GC) approach. The LCA indices considered here are global warming potential, cumulative energy demand, and Eco-Indicator 99. The model development uses data from existing LCA databases, where each material is associated with its cradle-to-gate LCA metrics. A variety of regression and nonregression methodologies are recruited to achieve the optimum correlation. GC models can be used to screen for molecules with optimal and/or desirable properties, using appropriate molecular design synthesis algorithms. In this framework, the models developed here are linked to the design algorithm to enable the consideration of LCA features together with other properties, for the design of environmentally benign liquid–liquid extraction solvents.
9.	Berglund, Kris, et al. (författare) Modeling of growth rate dispersion of citric acid monohydrate in continuous crystallizers 1984 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 30:2, s. 280-287 Tidskriftsartikel (refereegranskat)abstract A mathematical model for prediction of the crystal size distribution from a continuous crystallizer is presented. The kinetic data used for the model were obtained from batch contact nucleation experiments with citric acid monohydrate. In these experiments, the distribution of growth rates as well as the initial size distribution were estimated. Results from the model indicate that the excess number of crystals usually present at small sizes in continuous crystallizers is due to growth rate dispersion (where crystals of the same size may have different growth rates) and not size dependent growth.
10.	Bergström, Per, 1979, et al. (författare) The dry-to-wet transition of fiber networks-Return to mechanical stability 2023 Ingår i: AICHE Journal. - 1547-5905 .- 0001-1541. ; 69:9 Tidskriftsartikel (refereegranskat)abstract In this article, we provide a comprehensive experimental, numerical, and theoretical explanation of the dry-to-wet transition of nonbonded fiber networks made of natural fibers. Given that the main functionality of many common products consisting of fluff pulp fiber networks requires absorption of liquids, we focus on understanding the solid volume fraction transition from a dry to a wet state as a crucial component for controlling properties such as permeability and capillary pressure, on which product function eventually depends. From studying the wetting of fluff pulp fiber networks with a distribution of fiber lengths, we show that the change in the solid volume fraction going from dry to wet state is driven by the disappearance of fiber-fiber adhesion. The mechanically stable state to which the network transitions is independent of its prior dry solid volume fraction and predetermined primarily by the fiber aspect ratio.
11.	Biasi, P., et al. (författare) Revealing the role of bromide in the H2O2 direct synthesis with the catalyst wet pretreatment method (CWPM) 2017 Ingår i: AIChE Journal. - : American Institute of Chemical Engineers. - 0001-1541 .- 1547-5905. ; 63:1, s. 32-42 Tidskriftsartikel (refereegranskat)abstract A tailor-made Pd0/K2621 catalyst was subjected to post synthesis modiﬁcation via a wet treatment procedure. The aimwas the understanding of the role of promoters and how—if any—improvements could be qualitatively related to the cat-alyst performance for the H2O2direct synthesis. The Catalyst Wet Pretreatment Method was applied in different metha-nolic solutions containing H2O2, NaBr, and H3PO4, either as single modiﬁers or as a mixture. The catalyst wascharacterized by Transmission Electron Microscopy and X-ray Photoelectron Spectroscopy. It was concluded that themodiﬁed catalysts give rise to higher selectivities compared to the pristi ne reference catalyst thus opening a possibilityto exclude the addit ion of the undesirable selectivity enhancers in the reaction medium. This work provides original evi-dence on the role of promoter s, especially bromide, allowing the formulation of a new reaction mechanism for one ofthe most challenging reactions recognized by the world.
12.	Bohlin, M., et al. (författare) Importance of Macromixing in Batch Cooling Crystallization 1996 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 42:3, s. 691-699 Tidskriftsartikel (refereegranskat)
13.	Bohlin, M., et al. (författare) Modeling of growth rate dispersion in batch cooling crystallization 1992 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 38:12, s. 1853-1863 Tidskriftsartikel (refereegranskat)
14.	Bäbler, Matthäus (författare) A collision efficiency model for flow-induced coagulation of fractal aggregates 2008 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 54:7, s. 1748-1760 Tidskriftsartikel (refereegranskat)abstract A model for flow-induced collisions of fractal aggregates is developed. The model is based on the analysis of the relative trajectories between a pair of aggregates that takes into account their hydrodynamic and their colloidal interactions. Regarding the former, the aggregates are modeled as permeable spheres where the Brinkman equation is used to describe the flow inside the aggregates. Interparticle forces are incorporated by considering the forces between the primary particles in the two aggregates that are the nearest. The model results in a collision efficiency that depends on the masses of the colliding aggregates, the fractal dimension, and a nondimensional Hamaker constant characterizing the interparticle forces. The collision efficiency model is used to investigate the dynamics of a suspension undergoing coagulation. Significant deviations with respect to existing collision efficiency models are evidenced.
15.	Cao, Yongkang, et al. (författare) Protic Ionic Liquid‐Based Deep Eutectic Solvents with Multiple Hydrogen Bonding Sites for Efficient Absorption of NH3 2020 Ingår i: AIChE Journal. - : American Institute of Chemical Engineers. - 0001-1541 .- 1547-5905. ; 66:8 Tidskriftsartikel (refereegranskat)abstract The emerging of ionic liquids (ILs) provides an efficient and sustainable way to separate and recover NH3 due to their unique properties. However, the solid or highly viscous ILs are not suitable for traditional scrubbing. Therefore, an effective strategy was proposed by combining the protic ILs (PILs) with acidic H and low viscous ethylene glycol (EG) to form IL‐based deep eutectic solvents (DESs) for NH3 absorption. The results indicated that these PIL‐based DESs not only have fast absorption rate, but also exhibit exceptional NH3 capacity and excellent recyclability. The highest mass capacity of 211 mg NH3/g DES was achieved by [Im][NO3]/EG with molar ratio of 1:3, and was higher than all the reported ILs and IL‐based DESs, which was originated from multiple hydrogen bonding between acidic H and hydroxyl groups of the DESs and NH3. This work will provide useful idea for designing IL‐based solvents for NH3 separation applications.
16.	Claesson, Julia, 1985, et al. (författare) Measurement and Analysis of Flow of Concentrated Fiber Suspensions through a 2-D Sudden Expansion Using UVP 2013 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 59:3, s. 1012-1021 Tidskriftsartikel (refereegranskat)abstract The ultrasound velocity profiling technique (UVP) was used to study flow structures after a two-dimensional (2-D) 1: 11 sudden expansion of pulp fiber suspensions at varied average velocities (1-2.2 m/s) and concentrations (1.8 and 2.8 wt %). One advantage of studying jet geometry is the potential to investigate the main flow structures away from walls. Measurements done at the same percent of the total jet length, at constant concentration, show that an increase in flow rate gave a faster decrease in centerline velocity and a quicker increase in jet width. Increasing the concentration, at the same jet length, the centerline velocity was more stable and the width of the mixing layer increased more rapidly. Comparisons with CFD simulations in the laminar regime, using the Bingham plastic model, show that the main flow structures were captured if the yield stress used in the simulations is approximately 20% of the measured using a rheometer.
17.	Curtis, J.S., et al. (författare) Modeling particle-laden flows: A research outlook 2004 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 50:11, s. 2638-2645 Tidskriftsartikel (refereegranskat)
18.	Dai, Zhengxing, et al. (författare) Predicting PC-SAFT parameters based on COSMO-RS 2023 Ingår i: AIChE Journal. - : John Wiley & Sons. - 0001-1541 .- 1547-5905. Tidskriftsartikel (refereegranskat)
19.	Danielsson, Carl-Ola, et al. (författare) Modeling Continuous Electropermutation with Effects of Water Dissociation Included 2010 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 56:9, s. 2455-2467 Tidskriftsartikel (refereegranskat)abstract The repeating unit consisting of a cell pair of one concentrate and one feed compartment of an electropermutation stack is modeled. Both the feed and the concentrate compartments are filled with an ion-exchange textile material. Enhanced water dissociation taking place at the surface of the membrane is included in the model as a hetrogeneous surface reaction. Results from simulations of nitrate removal for drinking water production are presented and comparisons with previous experimental results are made. The influence of both conductive and inert textile spacers on the process is investigated via simulations
20.	Dutta, Joydeep, 1964-, et al. (författare) Crystallization of nanosized silicon powder prepared by plasma-induced clustering reactions 1997 Ingår i: AIChE Journal. - 0001-1541 .- 1547-5905. ; 43:11 A, s. 2610-2615 Tidskriftsartikel (refereegranskat)abstract Nanosized silicon powders were prepared by gas-phase cluster agglomeration reactions in a low-pressure silane plasma. The formation and agglomeration of clusters leading to the growth of primary particles of powder were studied by in-situ techniques including mass spectroscopy and laser light-scattering experiments. These powders, generally amorphous and crystallized in a reducing atmosphere, were studied in detail by Raman spectroscopy and high-resolution electron microscopy, which revealed a very rough surface of as-prepared single powder particles with structures of 1 to 2 nm. Upon 1-h annealing at temperatures between 300 and 600 °C, circular contrast features, 1.5 to 2.5 nm in size, are observed in the amorphous particles, which show medium-range order. A distinct onset of crystallization is observed at 700 °C with structures ranging from very small crystalline ordered regions of 2.5-3.5 nm in size to fast-grown multiple-twinned crystallites. The crystallization behavior is influenced by the clusters that form primary particles. Observed sintering behavior cannot be explained by a classical approach; hence, theoretical models need to be adapted to nanosized powders.
21.	Ehrl, Lyonel, et al. (författare) Dependence of Initial Cluster Aggregation Kinetics on Shear Rate for Particles of Different Sizes Under Turbulence 2009 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 55:12, s. 3076-3087 Tidskriftsartikel (refereegranskat)abstract Initial aggregation kinetics for three particle sizes and broad range of Péclet numbers were investigated under turbulent conditions in stirred tank. This allowed us to observe the transition from diffusion-controlled to purely shear-induced aggregation. The evolution of the root-mean-square radius of gyration, zero-angle intensity of scattered light, and obscuration was obtained by small-angle static light scattering. For a given particle sizethe measured evolution of all integral quantities obtained for various volume averageshear rates (G), scales with a dimensionless time, τexp = αexp × (G) × φ × t. The experimentally obtained aggregation efficiency αexp, follows the power law αexp = Pe-n, where Pe is the primary particle Péclet number. With increasing particle size a decrease in n is observed in accordance with theory and literature data. As previously predicted by population balance equation simulations three aggregationregimes were observed experimentally.
22.	Eisenkolb, I., et al. (författare) Modeling of biocatalytic reactions : A workflow for model calibration, selection, and validation using Bayesian statistics 2019 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. Tidskriftsartikel (refereegranskat)abstract We present a workflow for kinetic modeling of biocatalytic reactions which combines methods from Bayesian learning and uncertainty quantification for model calibration, model selection, evaluation, and model reduction in a consistent statistical framework. Our workflow is particularly tailored to sparse data settings in which a considerable variability of the parameters remains after the models have been adapted to available data, a ubiquitous problem in many real‐world applications. Our workflow is exemplified on an enzyme‐catalyzed two‐substrate reaction mechanism describing the symmetric carboligation of 3,5‐dimethoxy‐benzaldehyde to (R)‐3,3′,5,5′‐tetramethoxybenzoin catalyzed by benzaldehyde lyase from Pseudomonas fluorescens. Results indicate a substrate‐dependent inactivation of enzyme, which is in accordance with other recent studies.
23.	Elankovan, P., et al. (författare) Contact nucleation from aqueous dextrose solutions 1987 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 33:11, s. 1844-1849 Tidskriftsartikel (refereegranskat)abstract Contact nucleation studies were performed with the dextrose-water system. Under some conditions two crystallographic phases were formed, which were identified in situ using a laser Raman microprobe. In addition, the growth of the contact nuclei was monitored in situ using photomicroscopy. The results are discussed in the context of contact nucleation and growth models.
24.	Eng, Matthias, 1983, et al. (författare) Analysis of Particle Cloud Height Dynamics in a Stirred Tank 2016 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 62:1, s. 338-348 Tidskriftsartikel (refereegranskat)abstract Local and temporal variations of the particle cloud formed in a cylindrical mixing vessel were investigated experimentally. Different particle sizes (0.5, 1, and 2 mm) and volumetric concentration up to 20 vol % were evaluated at different impeller speeds. The time-averaged cloud height was linear with impeller frequency and with volume concentration. Suspensions with larger particles had a lower average cloud height, while the standard deviation for the temporal cloud height variation was larger. Two strong periodic phenomena were identified to be dominating the particle cloud height variations. The frequencies were linear with impeller speed, resulting in dimensionless frequencies of S-1 = 0.02-0.03 and S-2 = 0.05-0.06. The frequencies were affected by neither the particle size nor the volumetric concentration. The amplitude showed no dependency on the particle size, but the S-2 amplitude significantly decreases and S-1 increases with increasing solid concentration. The results were compared to LES/discrete element method simulations and showed a fair agreement.
25.	Eriksson Barman, Sandra, 1985, et al. (författare) Prediction of diffusive transport through polymer films from characteristics of the pore geometry 2019 Ingår i: Aiche Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 65:1, s. 446-457 Tidskriftsartikel (refereegranskat)abstract Diffusive transport through porous materials is to a large extent determined by the microstructure of the material. To design materials with controlled transport properties, it is hence important to connect properties of the pore geometry to diffusive transport rates. Different kinds of microstructures from a stochastic model are generated and multiplicative regression is used to find relationships between geometric measures of the microstructures and numerically simulated diffusive transport. The main results are that the geodesic tortuosity explains a large part of the transport variation, and that the standard deviations we introduce further improves prediction. It was found that it is best to compute the tortuosity using the whole pore space, instead of using only the inlet, as is commonly done. The effects of calculating the measures using small samples of the pore structure were investigated, and a method for minimizing errors resulting from boundary effects was proposed.
26.	Fearon, O, et al. (författare) Detailed modeling of the kraft pulping chemistry: carbohydrate reactions 2020 Ingår i: AIChE Journal. - : John Wiley & Sons. - 0001-1541 .- 1547-5905. ; :16252 Tidskriftsartikel (refereegranskat)abstract The article introduces a detailed model for carbohydrate chemistry in kraft pulping. This article is continuation to the modeling work carried out for hot water extraction and chemical pulp bleaching. The model includes galactoglucomannan, xylan, and cellulose acid–base equilibria, in addition to peeling, stopping, and alkaline hydrolysis reactions of the same carbohydrates, as well as hexenuronic acid formation and degradation reactions. The Arrhenius parameters were applied from the literature or regressed against experimental data in the present study. The model is very successful in predicting the experimental data of carbohydrate reactions during kraft pulping. Many features of the pulping-related model can be applied to specific fractionation chemistry considerations. The detailed knowledge on carbohydrates composition at any stage of pulping gives possibility for further development of biorefinery cases based on kraft pulping, such as biofuel and chemicals production.
27.	Finn, Cory K., et al. (författare) Constrained predictive control using orthogonal expansions 1993 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 39, s. 1810-1826 Tidskriftsartikel (refereegranskat)abstract In this article, we approximate bounded operators by orthogonal expansion. The rate of convergence depends on the choice of basis functions. Markov-Laguerre functions give rapid convergence for open-loop stable systems with long delay. The Markov-Kautz model can be used for lightly damped systems, and a more general orthogonal expansion is developed for modeling multivariable systems with widely scattered poles. The finite impulse response model is a special case of these models. A-priori knowledge about dominant time constants, time delay and oscillatory modes is used to reduce the model complexity and to improve conditioning of the parameter estimation algorithm. Algorithms for predictive control are developed, as well as conditions for constraint compatibility, closed-loop stability and constraint satisfaction for the ideal case. An H8-like design technique proposed guarantees robust stability in the presence of input constraints; output constraints may give ï¿œchatter.ï¿œ A chatter-free algorithm is proposed.
28.	Frenning, Göran, et al. (författare) The Release of Catanionic Mixtures Embedded in Gels : An Approximate Analytical Analysis 2011 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 57:6, s. 1402-1408 Tidskriftsartikel (refereegranskat)abstract We present an approximate analytical analysis of the release of catanionic mixtures from gels. The starting points are the monomer-mixed micelle equilibrium, described by using regular solution theory, and the one-dimensional diffusion equation. Focusing on a half-infinite planar system, we first point out an exact reduction of the problem to a system of ordinary differential equations. By using the pseudo-steady-state approximation and the integral-balance method, we then derive a single nonlinear equation for the mole fraction of drug in micelles at the extraction front. This equation may be readily solved numerically (or graphically), and once the solution is found, all quantities of interest may be determined in closed form. Comparisons with numerical solutions of the fully nonlinear problem indicate that the errors resulting from the approximations typically do not exceed 10%.
29.	Frohn, Peter, et al. (författare) On the high-gasification rate of Brazilian manganese ore in chemical-looping combustion (CLC) for solid fuels 2013 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 59:11, s. 4346-4354 Tidskriftsartikel (refereegranskat)abstract The high rate of char gasification observed when using a Brazilian manganese ore as compared to ilmenite is investigated in a batch fluidized-bed reactor. Experiments were carried out at 970°C using petroleum coke, coal and wood char as fuel with a 50% H2O in N2 as fluidizing gas. A manufactured manganese oxygen carrier was also used, however, which presented a slower char conversion rate than the manganese ore. It is concluded that decrease in H2 inhibition and oxygen release are unlikely to be the main responsible mechanisms for the ore's unexpected gasification rate. The ore was also mixed in different ratios with ilmenite and it was observed that the presence of even small amounts of ore in the bed resulted in increased gasification rate. Thus, the high-gasification rate for the manganese ore could be due to a contribution from the impurities in the ore by catalyzing the gasification reaction.
30.	Gabrielsson, Jon, et al. (författare) Combining process and spectroscopic data to improve batch modeling 2006 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 52:9, s. 3164-72 Tidskriftsartikel (refereegranskat)abstract Pharmaceutical production is at present characterized by static processes where quality is guaranteed by controlling the purity of the final product. Achieving better control throughout the process, as a means for improving product quality, is one of the objectives of the PAT initiative by the FDA. A data set consisting of 11 batches characterized by UV spectroscopy together with process data was used in this study. Design of experiments was used to introduce controlled process variation in test batches. The objective was to investigate possible advantages of MSPC using a combined data set, compared to separate models of the respective data sets. Individual models for the separate data sets show that they contain complementary information. A major advantage of combining spectroscopic and process data is that deviations that would go unnoticed using just an individual model can be detected and interpreted. All process manipulations were detected by the combined data set model. Implementation of these methods to batch processes in primary and secondary pharmaceutical production is feasible. An enhanced understanding of the process together with control tools should lead to a well-understood process and, ultimately, real time release. © 2006 American Institute of Chemical Engineers AIChE J, 2006
31.	Ghasempour, Farideh, 1981, et al. (författare) Identification and characterization of three-dimensional turbulent flow structures 2016 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 62:4, s. 1265-1277 Tidskriftsartikel (refereegranskat)abstract Many phenomena in chemical processes for example fast mixing, coalescence and break-up of bubbles and drops are not correctly described using average turbulence properties as the outcome is governed by the interaction with individual vortices. In this study, an efficient vortex-tracking algorithm has been developed to identify thousands of vortices and quantify properties of the individual vortices. The traditional algorithms identifying vortex-cores only capture a fraction of the total turbulent kinetic energy, which is often not sufficient for modeling of coalescence and break-up phenomena. In the present algorithm, turbulent vortex-cores are identified using normalized Q-criterion, and allowed to grow using morphological methods. The growth is constrained by estimating the influence from all neighboring vortices using the Biot-Sawart law. This new algorithm allows 82% of the total turbulent kinetic to be captured, at the same time the individual vortices can be tracked in time. (c) 2015 American Institute of Chemical Engineers AIChE J, 62: 1265-1277, 2016
32.	Ghasempour, Farideh, 1981, et al. (författare) Number Density of Turbulent Vortices in the Entire Energy Spectrum 2014 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 60:11, s. 3989-3995 Tidskriftsartikel (refereegranskat)abstract In coalescence and break-up modeling, vortex number density and size distributions of turbulent vortices are required to calculate the rate of interaction between continuous and dispersed phases. Existing number density models are only valid for the inertial subrange of the energy spectrum and no model of the vortex number density, valid for the entire energy spectrum, is available. The number density of the turbulent vortices were studied and modeled for the entire energy spectrum including the dissipative, inertial, and energy containing subranges. It was observed that the new number density model depends on vortex size, local turbulent kinetic energy, and dissipation rate. Moreover, the new number density model was validated by the number density distributions quantified in a turbulent pipe flow. The turbulent vortices of the pipe were identified and labeled using a vortex-tracking algorithm that was developed recently by the authors.
33.	Granberg, R. A., et al. (författare) Crystal growth rates of paracetamol in mixtures of water plus acetone plus toluene 2005 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 51:9, s. 2441-2456 Tidskriftsartikel (refereegranskat)abstract Crystal growth rates of paracetamol (4-hydroxyacetanilide) have been determined by seeded isothermal desupersaturation experiments at 16 degrees C in 23 different solvent mixtures of water + acetone + toluene. Parameters of different growth rate equations have been estimated by direct nonlinear optimization. At equal thermodynamic driving force, the growth rate depends on the composition of the solvent mixture. In the surface diffusion spiral growth model, this dependency can be described in terms of the interfacial energy between the solid and the solution. A reasonable prediction of the influence of the solvent composition on this interfacial energy is obtained if a proper estimation of the enthalpy of dissolution is done. For the case of paracetamol crystals growing in water + acetone + toluene mixtures this estimation needs to include an estimation of the entropy of fusion at the temperature of growth as well as of the nonideal entropy of mixing.
34.	Gutenwik, Jan, et al. (författare) Coupled diffusion and adsorption effects for multiple proteins in agarose gel 2004 Ingår i: AIChE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 50:12, s. 3006-3018 Tidskriftsartikel (refereegranskat)abstract A mathematical model for the hindered diffusion and competitive adsorption of two proteins in an agarose gel has been developed. In a simulation program the model has been used to study the competing and displacement effects on a single bead for lysozyme and bovine serum albumin (BSA) bound to the ligand Cibacron Blue in agarose gel. The model takes into account hindered diffusion described by the Renkin model, competitive Langmuir adsorption kinetics, pore size distribution of the gel, and a shrinking effective pore radius attributed to molecule-to-ligand binding. The simulation model can easily explain displacement of BSA or lysozyme dependent on the binding capacity, kinetics, and diffusion. The influence of a bimodal pore size distribution is demonstrated. It also provides insight into the phenomenon of static vs. dynamic binding capacity observed in experimental determinations of the isotherm.
35.	Holmqvist, Claes, et al. (författare) Consolidation of sheared, strongly flocculated suspensions 2008 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 54:4, s. 924-939 Tidskriftsartikel (refereegranskat)abstract The concept of a particle concentration dependent yield stress, previously employed in studies of uniaxial consolidation of a flocculated solid phase dispersed in a liquid, is extended to comprise flocculated phase shear strength. The inter-particle stresses are modeled by assuming that the stress state is always located on a yield-surface in stress-space, whose form is adopted from the Cam-clay plasticity theory for the quasistatic consolidation of soil. By treating the time-dependent dewatering of a suspension trapped between a permeable filter and a sliding piston, as well as the asymptotic limit of a cross-flow filtration situation, the differences with respect to the conventional uniaxial models are made apparent, and the effects of the shear stresses on the consolidation process are elucidated. Applying shear is predicted to increase the rate of the drainage process, because of a reduced load bearing capacity of the flocculated phase, and the correspondingly higher pore pressures.
36.	Jiang, Chongyang, et al. (författare) Aprotic phosphonium‐based ionic liquid as electrolyte for high CO2 electroreduction to oxalate 2023 Ingår i: AIChE Journal. - : John Wiley & Sons. - 0001-1541 .- 1547-5905. ; 69:2 Tidskriftsartikel (refereegranskat)abstract In this study, a new CO2 electroreduction electrolyte system consisting of tetrabutylphosphonium 4-(methoxycarbonyl) phenol ([P4444][4-MF-PhO]) ionic liquid (IL) and acetonitrile (AcN) was designed to produce oxalate, and the electroreduction mechanism was studied. The results show that using the new IL-based electrolyte, the electroreduction system exhibits 93.8% Faradaic efficiency and 12.6 mA cm−2 partial current density of oxalate at −2.6 V. The formation rate of oxalate is 234.4 μmol cm−2 h−1, which is better than those reported in the literature. The mechanism study using density functional theory (DFT) calculations reveals that [P4444][4-MF-PhO] can effectively activate CO2 molecule through ester and phenoxy double active sites. In addition, in the phosphonium-based ionic environment, the potential barriers of the key intermediates CO2− and C2O42− are reduced by the induced electric field, which greatly facilitates the activation and conversion of CO2 molecule to oxalate.
37.	Jourak, Amir, et al. (författare) Numerical derivation of dispersion coefficients for flow through three-dimensional randomly packed beds of monodisperse spheres 2014 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 60:2, s. 749-761 Tidskriftsartikel (refereegranskat)abstract The longitudinal (DL) and transverse (DT) dispersion coefficients for flow through randomly packed beds of discrete monosized spherical particles are studied. The three-dimensional (3-D) porous-medium model consists of thousands of spherical particles that are divided into cells using Voronoi diagrams. The relationship between the variation of the dual stream function and the vorticity between neighboring particles is derived using Laurent series. The whole flow pattern at low particle Reynolds number is then obtained by minimization of the dissipation rate of energy with respect to the dual stream function. The DL is obtained by fitting the resulting effluent curve to a 1-D solution of a continuous model. The DT is obtained by fitting the numerical concentration profile to an approximate 2-D solution. The derived DL and DT values are in agreement with 3-D experimental data from the literature enabling a study of the effects of pore structure and porosity on DL and DT.
38.	Jourak, Amir, et al. (författare) The calculations of dispersion coefficients inside two-dimensional randomly packed beds of circular particles 2013 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 59:3, s. 1002-1011 Tidskriftsartikel (refereegranskat)abstract The longitudinal (DL) and transverse (DT) dispersion coefficients in two-dimensional (2D) randomly packed beds of circular particles in a laminar flow regime are derived. A 2D discrete system of particles is divided into cells using modified Voronoi diagrams. The relationship between the variation of the stream function and the averaged vortictiy is obtained from Computational Fluid Dynamics simulations. The whole flow pattern is then obtained by using the principle of energy dissipation rate minimization. The obtained values of DL agree well with 3D experimental data for all velocities investigated. At very high velocities, DT in 2D appears to be higher than 3D experimental data. In addition, the effects of particle size distribution, packing structure, and porosity on the DL and DT were studied. One result was that an increase in the width of the particle size distribution resulted in higher values of DL and DT at high velocities.
39.	Jönsson, Ann-Sofi, et al. (författare) Fluid flow in compressible porous media: I: Steady-state conditions 1992 Ingår i: AIChE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 38:9, s. 1340-1348 Tidskriftsartikel (refereegranskat)abstract This is the first of two articles dealing with fluid flow in compressible porous media. In this article a model describing fluid flow and pressure-induced variations in porosity under stationary conditions is developed. In a forthcoming article the dynamic behavior during filtration and wet pressing of compressible porous media are presented. Fluid flow through rigid porous media is generally described by Darcy's law. The corresponding expression for compressible materials is derived in this article. This expression, the steady-state flow (SSF) equation, allows the steady-state flow to be easily calculated, either numerically, or by using the approximative analytical solutions that are also presented here. In the SSF equation optional empirical and/or theoretical permeability and compressibility relationships may be combined. Further, a new compressibility model which also applies for viscoelastic materials is presented. The influence of the compressibility of the material and the influence of precompression is illustrated.
40.	Jönsson, Ann-Sofi, et al. (författare) Fluid flow in compressible porous media: II: Dynamic behavior 1992 Ingår i: AIChE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 38:9, s. 1349-1356 Tidskriftsartikel (refereegranskat)abstract This article deals with the dynamic behavior during filtration and wet pressing of compressible porous media. An equation is developed which permits the derivation of the time dependency of porosity and flow at varying locations in a medium subjected to hydraulic pressure and/or mechanical load. Furthermore, a numerical solution that allows the equation to be solved rapidly and with high accuracy on a common PC is presented. The computer program developed in conjunction with this work has been used to illustrate the dynamics of fluid flow in some industrially important applications, such as wet pressing of paper pulp and flow in chromatography columns. The program has also been used to calculate the flow and concentration variations during mechanical impulse loading (that is, a press pulse).
41.	Karimi, Mohsen, 1983, et al. (författare) Dual mechanism model for fluid particle breakup in the entire turbulent spectrum 2019 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 65:8 Tidskriftsartikel (refereegranskat)abstract This work provides an in-depth understanding of different breakup mechanisms for fluid particles in turbulent flows. All the disruptive and cohesive stresses are considered for the entire turbulent energy spectrum and their contributions to the breakup are evaluated. A new modeling framework is presented that bridges across turbulent subranges. The model entails different mechanisms for breakup by abandoning the classical limitation of inertial models. The predictions are validated with experiments encompassing both breakup regimes for droplets stabilized by internal viscosity and interfacial tension down to the micrometer length scale, which covers both the inertial and dissipation subranges. The model performance ensures the reliability of the framework, which involves different mechanisms. It retains the breakup rate for inertial models, improves the predictions for the transition region from inertia to dissipation, and bridges seamlessly to Kolmogorov-sized droplets.
42.	Karlsson, Stina, 1975, et al. (författare) CFD modelling of the Wurster bed coater. 2009 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 55:10, s. 2578-2590 Tidskriftsartikel (refereegranskat)abstract In the Wurster bed coater, the wetting, drying, and circulation of particles are combined to produce a high quality coating. The drying and wetting conditions in a laboratory scale Wurster bed coater are modeled and compared with experimental data. A model combining multiphase fluid dynamics with heat and mass transfer is developed to model the particle and gas motion and the transport of thermal energy and moisture. A wetting region is defined, where a specified moisture content is set in the particle phase, above the jet inlet, to describe the injection ofcoating liquid. The simulation shows the characteristic circulation of particles in the equipment, as well as the behavior of the moisture in the system and agrees well with measurements. The simulation indicates how different process conditions influence the drying regions. The results show that most ofthe drying, under typical operating conditions, takes place in the Wurster tube. © 2009 American Institute of Chemical Engineers.
43.	Kaunisto, Erik, 1982, et al. (författare) A simple model for simulation of particle deaggregation of few-particle aggregates 2014 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 60:5, s. 1863-1869 Tidskriftsartikel (refereegranskat)abstract A proper mechanistic understanding of the deaggregation process of small colloidal particle aggregates is of generic importance within many fields of science and engineering. The methodology for modeling colloidal deaggregation is currently limited to analytical solutions in the two-particle case and time consuming numerical algorithms, such as Brownian Dynamics (BD) simulations, for many-particle aggregates. To address this issue, a simplified alternative model that describes deaggregation of few-particle aggregates is presented. The model includes end-particle deaggregation and a particle reconfiguration mechanism, which are the two most important mechanisms for deaggregation. Comparison of the calculated first passage time distribution for various two-, three-, four-, and five-particle aggregates with the corresponding result using BD simulations confirms the validity of the model. It is concluded that the dominating mechanism behind deaggregation can be quantified using a deaggregation number, which reflects the time scale for reconfiguration relative to the time scale for end-particle deaggregation.
44.	Kaunisto, Erik, et al. (författare) Dissolution Kinetics or Pure Mass Transfer? A Mechanistic Study of Dissolution 2011 Ingår i: AIChE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 57:10, s. 2610-2617 Tidskriftsartikel (refereegranskat)abstract In many cases, classic in vitro tests are used to investigate dissolution from powders and solids. A problem with these kinds of tests is the frequent use of agitation, leading to a lumped description of the properties at the solid-liquid intetface. The hydrodynamic forces arising from agitation might have a nontrivial impact on the dissolution properties, thus calling for a comparison of results with those stemming from stagnant dissolution with the aim to increase the understanding of the dissolution process. Stagnant dissolution of compressed solid benzoic acid was examined using the noninvasive electronic speckle pattern interferometry technique in this study. The diffusion coefficient for benzoic acid in 37 degrees C water was measured using the same technique, and, by combining the results, the surface kinetics at the solid-liquid intetface were calculated. A comparison with previous dissolution data from a rotating disk suggests that the presence of convection can increase the observed surface kinetics. (C) 2010 American Institute of Chemical Engineers AlChE J, 57: 2610-2617, 2011
45.	Keller, Martin, 1985, et al. (författare) Use of CuO/MgAl2O4 and La0.8Sr0.2FeO3/gamma-Al2O3 in Chemical Looping Reforming System for Tar Removal from Gasification 2016 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 62:1, s. 38-45 Tidskriftsartikel (refereegranskat)abstract Biomass gasification gas contains condensable hydrocarbons usually referred to as "tars." The use of chemical-looping reforming (CLR) has been proposed as a downstream technology for tar removal. The tar removal capabilities and the regeneration properties of two particularly promising bed materials, CuO/MgAl2O4 and La0.8Sr0.2FeO3/gamma-Al2O3, were investigated using C2H4, C6H6, and C7H8 as tar surrogates. The material La0.8Sr0.2FeO3/gamma-Al2O3 exhibited high levels of conversion of all tar surrogates investigated, whereas CuO/MgAl2O4 showed less promising behavior. For this material, the C2H4 conversion in the absence of aromatic compounds was very high, but in the presence of monoaromatic compounds, the conversion of aromatics and C2H4 was poor. This indicates that monoaromatic compounds hinder the conversion of C2H4 effectively. Therefore, C2H4 may not always be a good choice as a tar surrogate and its suitability may depend on the mechanism of hydrocarbon conversion on the bed material surface in question.
46.	Khalilitehrani, Mohammad, 1984, et al. (författare) A regime map for the normal surface impact of wet and dry agglomerates 2018 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 64:6, s. 1975-1985 Tidskriftsartikel (refereegranskat)abstract The normal surface impacts of wet and dry agglomerates are simulated in a DEM framework. While the impact behavior of dry agglomerates has been addressed previously, similar studies on wet agglomerate impact are missing. We show that by adding a small amount of liquid the impact behavior changes significantly. The impact behavior of the agglomerates at different moisture contents and impact energies are analyzed through post-impact parameters and coupled to their microscopic and macroscopic properties. While increasing the impact energy breaks more inter-particle bonds and intensifies damage and fragmentation, increasing the moisture content is found to provide the agglomerates with higher deformability and resistance against breakage. It is shown that the interplay of the two latter parameters together with the agglomerate structural strength creates various impact scenarios, which are classified into different regimes and addressed with a regime map.
47.	Ko, Jordan, et al. (författare) Numerical modeling of highly swirling flows in a through-flow cylindrical hydrocyclone 2006 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 52:10, s. 3334-3344 Tidskriftsartikel (refereegranskat)abstract This article aims to identify the most appropriate numerical methodology for simulating hydrocyclone flows with high swirl numbers. The numerical results are validated against the tangential velocity measurements from a cylindrical hydrocyclone with a swirl number of 8.1, which is twice the typical swirl magnitude of industrial hydrocyclones. The linear and quadratic formulations of the Reynolds stress transport (RST) model are used to simulate the anisotropic swirling turbulent flow three-dimensionally in the commercial software package Fluent (TM). The tangentical velocity profiles predicted by the quadratic RST model are in good agreement with experimental data. They also show Rankine vortex patterns over the entire flow domain. In contrast, the linear RST model fails to predict this important swirl flow feature. In addition, both models predicted a complex axial flow reversal pattern not previously reported in hydrocyclones. This study clearly shows that the quadratic RST model is preferable for future hydrocyclone simulations, especially when the swirl number is large. All necessary physical and numerical parameters used to obtain converged results are given in this article.
48.	Kovacs, T., et al. (författare) Fourier spectrum to recover deterministic and stochastic behavior in stirred tanks 2001 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 47:10, s. 2167-2176 Tidskriftsartikel (refereegranskat)abstract Velocity data from the impeller region of Rushton and 6SRGT pilot-scale impellers were analyzed both in the frequency domain and with respect to periodicity. The four characteristic frequencies and their combination were detected from the Fourier spectrum, and the deterministic part of the signal was recovered by making the amplitude of the other frequencies zero. The deterministic part was then analyzed with tools from nonlinear theories. For the two turbine-types, the dynamics of the deterministic velocity parts were almost identical. The turbulent part of the signal could also be estimated in a similar manner.
49.	Larson, M.A., et al. (författare) Growth rate dispersion in MSMPR crystallizers 1985 Ingår i: AIChE Journal. - : Wiley. - 0001-1541 .- 1547-5905. ; 31:1, s. 90-94 Tidskriftsartikel (refereegranskat)abstract A model is presented which relates the crystal size distribution (CSD) from a mixed-suspension, mixed-product-removal (MSMPR) crystallizer to the distribution of growth rates. This model is based on the assumption that individual contact nuclei have some inherent growth rate which remains constant, but the growth rate may vary from crystal to crystal. The crystal size distribution can be calculated from prior knowledge of the growth rate distribution. A limited knowledge of only the coefficient of variation and the mean growth rate permits an approximation of the expected crystal size distribution. Conversely, estimates of the mean and variance of the growth rate distribution can be determined from the moments of the CSD from an MSMPR crystallizer
50.	Larsson, Anton, 1984, et al. (författare) Experimental and Numerical Investigation of the Dynamics of Loop Seals in a Large-Scale DFB System under Hot Conditions 2015 Ingår i: AICHE Journal. - : Wiley. - 1547-5905 .- 0001-1541. ; 61:11, s. 3580-3593 Tidskriftsartikel (refereegranskat)abstract We investigate the dynamics of the loop seals in a large-scale dual fluidized bed (DFB) system as a function of variations in the flux of the bed material through the seal and changes in the bed material density. These investigations are performed numerically with a computational fluid dynamics (CFD) model and experimentally for the loop seals of the Chalmers 2-4 MWth DFB gasifier. Both experiments and simulations show that more of the aeration gas leaves the loop seal in the direction of the solids when a low-density bed material (silica) is used rather than a high-density one (bauxite). The simulations also reveal homogeneous fluidization in a vertical connection to the loop seal, whereas an inclined connection yields heterogeneous fluidization. The minor discrepancies between the experiments and simulations with silica are attributed to particle agglomeration, and it is proposed that CFD models applied to loop seals should account for this phenomenon.

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