Determination of corn stalk fibers' strength through modeling of the mechanical properties of its composites

Worldwide cultivation of corn is expanding, due in part to the increasing production of bioethanol. In consequence, huge amounts of corn stalks residues are been produced. Instead of incineration, we transformed the corn stalks into a semichemical pulp and successfully applied it as reinforcement in polypropylene composites. PP composites reinforced with 40% wt corn stalk single fibers were prepared, and their mechanical properties were evaluated. Through mechanical properties modeling of the composites, the intrinsic tensile strength of the cellulosic fibers that constitute the corn stalk have been determined

Phase diagram and complex patterns in the modeling of the bromate-oxalic acid-Ce-acetone oscillating reaction

Simulations have been carried out on the bromate - oxalic acid - Ce(IV) - acetone oscillating reaction, under flow conditions, using Field and Boyd's model (J. Phys. Chem. 1985, 89, 3707). Many different complex dynamic behaviors were found, including simple periodic oscillations, complex periodic oscillations, quasiperiodicity and chaos. Some of these complex oscillations can be understood as belonging to a Farey sequence. The many different behaviors were systematized in a phase diagram which shows that some regions of complex patterns were nested with one inside the other. The existence of almost all known dynamic behavior for this system allows the suggestion that it can be used as a model for some very complex phenomena that occur in biological systems.

The Role of the Delay Time in the Modeling of Biological Range Expansions

The time interval between successive migrations of biological species causes a delay time in the reaction-diffusion equations describing their space-time dynamics. This lowers the predicted speed of the waves of advance, as compared to classical models. It has been shown that this delay-time effect improves the modeling of human range expansions. Here, we demonstrate that it can also be important for other species. We present two new examples where the predictions of the time-delayed and the classical (Fisher) approaches are compared to experimental data. No free or adjustable parameters are used. We show that the importance of the delay effect depends on the dimensionless product of the initial growth rate and the delay time. We argue that the delay effect should be taken into account in the modeling of range expansions for biological species

Supercritical CO2 recovery of caffeine from green coffee oil: new experimental solubility data and modeling

The caffeine solubility in supercritical CO2 was studied by assessing the effects of pressure and temperature on the extraction of green coffee oil (GCO). The Peng-Robinson¹ equation of state was used to correlate the solubility of caffeine with a thermodynamic model and two mixing rules were evaluated: the classical mixing rule of van der Waals with two adjustable parameters (PR-VDW) and a density dependent one, proposed by Mohamed and Holder² with two (PR-MH, two parameters adjusted to the attractive term) and three (PR-MH3 two parameters adjusted to the attractive and one to the repulsive term) adjustable parameters. The best results were obtained with the mixing rule of Mohamed and Holder² with three parameters.

Temperature measurements by oh lif and chemiluminescence kinetic modeling for ethanol flames

OH LIF-thermometry was applied to premixed ethanol flames at atmospheric pressure in a burner for three flame conditions. Flame temperatures were simulated from energy equation with PREMIX code of CHEMKIN software package for comparison. A kinetic modeling based on a model validated through chemiluminescence measurements and on a set of reactions for nitrogen chemistry was evaluated. Marinov's mechanism was also tested. Sensitivity analysis was performed for fuel-rich flame condition with Φ = 1.34. Simulated temperatures from both reaction mechanisms evaluated were higher than experimental values. However, the proposed kinetic modeling resulted in temperature profiles qualitatively very close to the experimental.

QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR

QSAR modeling is a novel computer program developed to generate and validate QSAR or QSPR (quantitative structure- activity or property relationships) models. With QSAR modeling, users can build partial least squares (PLS) regression models, perform variable selection with the ordered predictors selection (OPS) algorithm, and validate models by using y-randomization and leave-N-out cross validation. An additional new feature is outlier detection carried out by simultaneous comparison of sample leverage with the respective Studentized residuals. The program was developed using Java version 6, and runs on any operating system that supports Java Runtime Environment version 6. The use of the program is illustrated. This program is available for download at lqta.iqm.unicamp.br.

Kinetic modeling of the biosorption of Cd2+ ions from aqueous solutions onto Eichhornia crassipes roots using potentiometry: low-cost alternative to conventional methods

This work presents the use of potentiometric measurements for kinetic studies of biosorption of Cd2+ ions from aqueous solutions on Eichhornia crassipes roots. The open circuit potential of the Cd/Cd2+ electrode of the first kind was measured during the bioadsorption process. The amount of Cd2+ ions accumulated was determined in real time. The data were fit to different models, with the pseudo-second-order model proving to be the best in describing the data. The advantages and limitations of the methodology proposed relative to the traditional method are discussed.

Modeling of water/steam circulation in Circulating Fluidized Bed boiler

A distinctive design feature of steam boiler with natural circulation is the presence of the steam drum which plays a role of the separator of vapor from the flow of water-and-steam mixture coming into steam drum from the furnace tubes. Steam drum with unheated downcomer tubes, deducing from it, and riser (screen/furnace tubes) inside the furnace is a closed circulation loop in which movement of water (downcomer tubes) and water-and-steam mixture (riser tubes) is organized. The movement of the working fluid is appears due to occurrence of the natural pressure, determined by the difference in hydrostatic pressure and the mass of water and water-and-steam mixtures in downcomer and riser tubes and called the driving pressure of the natural circulation:

Modeling and developing a customer-oriented configuration process in a mass customization environment

In this thesis the main objective is to examine and model configuration system and related processes. When and where configuration information is created in product development process and how it is utilized in order-delivery process? These two processes are the essential part of the whole configuration system from the information point of view. Empirical part of the work was done as a constructive research inside a company that follows a mass customization approach. Data models and documentation are created for different development stages of the configuration system. A base data model already existed for new structures and relations between these structures. This model was used as the basis for the later data modeling work. Data models include different data structures, their key objects and attributes, and relations between. Representation of configuration rules for the to-be configuration system was defined as one of the key focus point. Further, it is examined how the customer needs and requirements information can be integrated into the product development process. Requirements hierarchy and classification system is presented. It is shown how individual requirement specifications can be connected for physical design structure via features by developing the existing base data model further.

Modeling of water/steam circulation in Circulating Fluidized Bed boiler

A distinctive design feature of steam boiler with natural circulation is the presence of the steam drum which plays a role of the separator of vapor from the flow of water-and-steam mixture coming into steam drum from the furnace tubes. Steam drum with unheated downcomer tubes, deducing from it, and riser (screen/furnace tubes) inside the furnace is a closed circulation loop in which movement of water (downcomer tubes) and water-and-steam mixture (riser tubes) is organized. The movement of the working fluid is appears due to occurrence of the natural pressure, determined by the difference in hydrostatic pressure and the mass of water and water-and-steam mixtures in downcomer and riser tubes and called the driving pressure of the natural circulation: S drive = H steam (ρ down + ρ mix) g where: ρ down - density of water in downcomer tubes; ρ mix - density of water in riser tubes; H steam - height of steam content section; g - acceleration of gravity. In steam boilers with natural circulation the circulation rate is usually between 10 and 30. Thus, consumption of water in the circulation circuit “circulation rate times” more than steam output of the boiler. There are two aspects of the design of natural water circulation loops. One is to ensure a sufficient mass flux of circulating water to avoid burnout of evaporator tubes. The other is to avoid tube wall temperature fluctuation and tube vibration due to oscillation of circulation velocity. The design criteria are therefore reduced, in principle, to those of critical heat flux, critical flow rate for burnout, and flow instability. In practical design, however, the circulation velocity and the void fraction at the evaporator tube outlet are used as the design criteria (Seikan I., et. al., 1999). This study has been made with assumption that the heat flux in the furnace of the boiler even all the time. The target of the study was to define the circulation rate of the boiler, thus average heat flux do not change it. I would like to acknowledge professionals from “Foster Wheeler” company for good and comfortable cooperation.

Choice of Business Process Modeling Methodology - Case Northern Dimension Research Centre (NORDI) in Lappeenranta University of Technology

The main outcome of the master thesis is innovative solution, which can support a choice of business process modeling methodology. Potential users of this tool are people with background in business process modeling and possibilities to collect required information about organization’s business processes. Master thesis states the importance of business process modeling in implementation of strategic goals of organization. It is made by revealing the place of the concept in Business Process Management (BPM) and its particular case Business Process Reengineering (BPR). In order to support the theoretical outcomes of the thesis a case study of Northern Dimension Research Centre (NORDI) in Lappeenranta University of Technology was conducted. On its example several solutions are shown: how to apply business process modeling methodologies in practice; in which way business process models can be useful for BPM and BPR initiatives; how to apply proposed innovative solution for a choice of business process modeling methodology.

First principles modeling of metallic alloys and alloy surfaces

By alloying metals with other materials, one can modify the metal’s characteristics or compose an alloy which has certain desired characteristics that no pure metal has. The field is vast and complex, and phenomena that govern the behaviour of alloys are numerous. Theories cannot penetrate such complexity, and the scope of experiments is also limited. This is why the relatively new field of ab initio computational methods has much to give to this field. With these methods, one can extend the understanding given by theories, predict how some systems might behave, and be able to obtain information that is not there to see in physical experiments. This thesis pursues to contribute to the collective knowledge of this field in the light of two cases. The first part examines the oxidation of Ag/Cu, namely, the adsorption dynamics and oxygen induced segregation of the surface. Our results demonstrate that the presence of Ag on the Cu(100) surface layer strongly inhibits dissociative adsorption. Our results also confirmed that surface reconstruction does happen, as experiments predicted. Our studies indicate that 0.25 ML of oxygen is enough for Ag to diffuse towards the bulk, under the copper oxide layer. The other part elucidates the complex interplay of various energy and entropy contributions to the phase stability of paramagnetic duplex steel alloys. We were able to produce a phase stability map from first principles, and it agrees with experiments rather well. Our results also show that entropy contributions play a very important role on defining the phase stability. This is, to the author’s knowledge, the first ab initio study upon this subject.

Kinetic modeling of mechanisms of industrially important organic reactions in gas and liquid phase

This dissertation is based on 5 articles which deal with reaction mechanisms of the following selected industrially important organic reactions: 1. dehydrocyclization of n-butylbenzene to produce naphthalene 2. dehydrocyclization of 1-(p-tolyl)-2-methylbutane (MB) to produce 2,6-dimethylnaphthalene 3. esterification of neopentyl glycol (NPG) with different carboxylic acids to produce monoesters 4. skeletal isomerization of 1-pentene to produce 2-methyl-1-butene and 2-methyl-2-butene The results of initial- and integral-rate experiments of n-butylbenzene dehydrocyclization over selfmade chromia/alumina catalyst were applied when investigating reaction 2. Reaction 2 was performed using commercial chromia/alumina of different acidity, platina on silica and vanadium/calcium/alumina as catalysts. On all catalysts used for the dehydrocyclization, major reactions were fragmentation of MB and 1-(p-tolyl)-2-methylbutenes (MBes), dehydrogenation of MB, double bond transfer, hydrogenation and 1,6-cyclization of MBes. Minor reactions were 1,5-cyclization of MBes and methyl group fragmentation of 1,6- cyclization products. Esterification reactions of NPG were performed using three different carboxylic acids: propionic, isobutyric and 2-ethylhexanoic acid. Commercial heterogeneous gellular (Dowex 50WX2), macroreticular (Amberlyst 15) type resins and homogeneous para-toluene sulfonic acid were used as catalysts. At first NPG reacted with carboxylic acids to form corresponding monoester and water. Then monoester esterified with carboxylic acid to form corresponding diester. In disproportionation reaction two monoester molecules formed NPG and corresponding diester. All these three reactions can attain equilibrium. Concerning esterification, water was removed from the reactor in order to prevent backward reaction. Skeletal isomerization experiments of 1-pentene were performed over HZSM-22 catalyst. Isomerization reactions of three different kind were detected: double bond, cis-trans and skeletal isomerization. Minor side reaction were dimerization and fragmentation. Monomolecular and bimolecular reaction mechanisms for skeletal isomerization explained experimental results almost equally well. Pseudohomogeneous kinetic parameters of reactions 1 and 2 were estimated by usual least squares fitting. Concerning reactions 3 and 4 kinetic parameters were estimated by the leastsquares method, but also the possible cross-correlation and identifiability of parameters were determined using Markov chain Monte Carlo (MCMC) method. Finally using MCMC method, the estimation of model parameters and predictions were performed according to the Bayesian paradigm. According to the fitting results suggested reaction mechanisms explained experimental results rather well. When the possible cross-correlation and identifiability of parameters (Reactions 3 and 4) were determined using MCMC method, the parameters identified well, and no pathological cross-correlation could be seen between any parameter pair.

Reactive dissolution of sedimentary rocks in flue gas desulfurization : modeling and experimental investigation

Svavel förekommer i kol och olja och oxideras vid förbränning till svaveldioxid (SO2). Årligen utsläpps stora mängder svaveldioxid som åstadkommer sura regn, minskning av stratosfäriskt ozon och sjukdomar. Av dessa orsaker är det nödvändigt att minska utsläppen av svaveldioxid. Den teknologi som rör planering av reaktorer och processer för rökgasavsvavling (FGD) har utvecklats kraftigt och idag använder man olika typer av lösningar. De vanligaste alternativen för FGD är våtskrubber- och semitorra skrubbersystem (Spray Dry Scrubbers, SDS) och injektionsprocesser för absorbenter. SDS-processer har studerats bland annat av Ahlbeck [4] och Klingspor [5] och injektionsprocesser av Alvfors [6]. Kalksten, som i huvusak består av kalciumkarbonat, används i rökgasavsvavling på grund av sin förmåga att binda svavel i form av sulfatsalter. Den vanligaste rökgasavsvavlingsmetoden är våtskrubbning, där det sedimentära stenmaterialets upplösningshastighet är en av de faktorer som påverkar resultatet mest. Utvärdering av kalkstensreaktivitet är därför speciellt viktig vid planering och drift av anläggningar för rökgasavsvavling. Målsättningen med detta arbete var att modellera upplösningen av olika typers kalksten för att få en kvantitativ utvärdering av kvaliteten på de analyserade proverna. Därtill testades även karbonatbiprodukter från stålindustrin för att utvärdera möjligheter att använda andra råmaterial. Det transienta förloppet har analyserats, varvid upplösningshastigheten modellerades bl.a. i avseende på tid och pH. Under arbetets gång har antalet empiriska korrelationer minskats till fördel för fysikaliska modeller av diffusiva och konvektiva masstransportfenomen. En målsättning var att skapa en effektiv och snabb metod för att testa olika absorbenter för rökgasavsvavling under transienta förlopp. I arbetet användes PSD-analys, gjordes pH-mätningar och andra utvärderingar av de fysikaliska parametrar som ingår i beräkningarna. On-line mätningar för de icke-stationära variablerna tid och pH ger möjlighet att eliminera osäkerheter. Vissa modeller kan vara komplicerade. En modell för upplösningshastigheten med mer detaljerad utvärdering av parametrar och färre approximationer är därför nödvändig då man vill utvärdera reaktionshastigheten för fasta partiklar i sur miljö. Arbetet utfördes under fyra år och fem peer review-artiklar ingår i avhandlingen.