865 resultados para Theoretical calculation


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Both the competitive environment and the internal structure of an industrial organization are typically included in the processes which describe the strategic management processes of the firm, but less attention has been paid to the interdependence between these views. Therefore, this research focuses on explaining the particular conditions of an industry change, which lead managers to realign the firm in respect of its environment for generating competitive advantage. The research question that directs the development of the theoretical framework is: Why do firms outsource some of their functions? The three general stages of the analysis are related to the following research topics: (i) understanding forces that shape the industry, (ii) estimating the impacts of transforming customer preferences, rivalry, and changing capability bases on the relevance of existing assets and activities, and emergence of new business models, and (iii) developing optional structures for future value chains and understanding general boundaries for market emergence. The defined research setting contributes to the managerial research questions “Why do firms reorganize their value chains?”, “Why and how are decisions made?” Combining Transaction Cost Economics (TCE) and Resource-Based View (RBV) within an integrated framework makes it possible to evaluate the two dimensions of a company’s resources, namely the strategic value and transferability. The final decision of restructuring will be made based on an analysis of the actual business potential of the outsourcing, where benefits and risks are evaluated. The firm focuses on the risk of opportunism, hold-up problems, pricing, and opportunities to reach a complete contract, and finally on the direct benefits and risks for financial performance. The supplier analyzes the business potential of an activity outside the specific customer, the amount of customer-specific investments, the service provider’s competitive position, abilities to revenue gains in generic segments, and long-term dependence on the customer.

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To predict the capacity of the structure or the point which is followed by instability, calculation of the critical crack size is important. Structures usually contain several cracks but not necessarily all of these cracks lead to failure or reach the critical size. So, defining the harmful cracks or the crack size which is the most leading one to failure provides criteria for structure’s capacity at elevated temperature. The scope of this thesis was to calculate fracture parameters like stress intensity factor, the J integral and plastic and ultimate capacity of the structure to estimate critical crack size for this specific structure. Several three dimensional (3D) simulations using finite element method by Ansys program and boundary element method by Frank 3D program were carried out to calculate fracture parameters and results with the aid of laboratory tests (loaddisplacement curve, the J resistance curve and yield or ultimate stress) leaded to extract critical size of the crack. Two types of the fracture which is usually affected by temperature, Elastic and Elasti-Plastic fractures were simulated by performing several linear elastic and nonlinear elastic analyses. Geometry details of the weldment; flank angle and toe radius were also studied independently to estimate the location of crack initiation and simulate stress field in early stages of crack extension in structure. In this work also overview of the structure’s capacity in room temperature (20 ºC) was studied. Comparison of the results in different temperature (20 ºC and -40 ºC) provides a threshold of the structure’s behavior within the defined range.

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The fusion of knowledge, the interrelationship of disciplines and, finally, the interaction of learning fields, provides new challenges for an auto denominated global society. The contemporary value of landscape, linked to the patent commodification of culture, the commercial construction of identities, the triumph of inauthenticity, of the induced representation or the economy of symbolism, open up great prospects for studying the symbolic value of landscape. The rapprochement of geographical praxis to the study of space intangibles, linked to the discovery of emotional geographies, besides the growing interest of communicational sciences on the territorial discourse, allow us to envisage a communicative study of landscape based on a fusion of geographical and communicational knowledge. The balancing of the variables: geography, landscape, emotion and communication, enables the progress towards analysing the emotionalisation of space to discern its intangible value, which emerges from the application of different communication techniques.

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The aim of this project is to accomplish an application software based on Matlab to calculate the radioelectrical coverage by surface wave of broadcast radiostations in the band of Medium Wave (WM) all around the world. Also, given the location of a transmitting and a receiving station, the software should be able to calculate the electric field that the receiver should receive at that specific site. In case of several transmitters, the program should search for the existence of Inter-Symbol Interference, and calculate the field strenght accordingly. The application should ask for the configuration parameters of the transmitter radiostation within a Graphical User Interface (GUI), and bring back the resulting coverage above a map of the area under study. For the development of this project, it has been used several conductivity databases of different countries, and a high-resolution elevation database (GLOBE). Also, to calculate the field strenght due to groundwave propagation, it has been used ITU GRWAVE program, which must be integrated into a Matlab interface to be used by the application developed.

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Tämän työn tarkoituksena oli luoda kokonaisvaltainen tuotannollinen simulaatiomalli vaneritehtaasta sekä tutkia kustannuslaskennan mahdollisuuksia mallin yhteydessä. Perusolettamuksena on, että jos tuotannollinen malli toimii esikuvansa mukaisesti, myös sillä laskettuun kustannustietoon voidaan luottaa. Johdantona on tarkasteltu työn perustana olevia teorialähteitä. Ensimmäisenä asiana on esitetty vanerin valmistusprosessia ja siinä käytettyjä linja- ja laitetyyppejä. Toisena asiana on esitetty simulaatiotutkimuksen periaatteita, lainalaisuuksia ja mahdollisuuksia. Lisäksi on tarkasteltu kustannuslaskentaa, sen eri periaatteita ja muotoja sekä tuotannon- ja varastonohjausta. Aineistona ja menetelminä työssä on esitetty simulaatiomallin luomiseen tarvittavan pohjatiedon kerääminen sekä soveltaminen. Sitten on kuvattu tehdasmallin muodostavat eri tuotantolinjoja kuvaavat komponentit ja mallin käyttöliittymä. Lopuksi on kuvattu teoreettisen tehdasmallin soveltaminen todellisen vaneritehtaan mukaiseksi. Sovelletulla mallilla on ajettu kolme erilaista vuorokausituotantoa ja niistä saatua kustannustietoa on vertailtu optimitilannetta kuvaavaan taulukkoon.

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A systematic averaging procedure has been derived in order to obtain an integral form of conservation equations for dispersed multiphase flow, especially applicable to fluidized beds. A similar averaging method is applied further to formulate macroscopic integral equations, which can be used in one-dimensional and macroscopic multi dimensional models. Circulating fluid bed hydrodynamics has been studied experimentally and both macroscopic and microscopic flow profiles have been measured in a cold model. As an application of the theory, the one dimensional model has been used to study mass and momentum conservation of gas and solid in a circulating fluid bed. Axial solid mixing has also been modelled by the one dimensional model and mixing parameters have been evaluated.

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Tässä diplomityössä käydään läpi IEC-60534 -standardin mukainen säätöventtiilin mitoitus kokoonpuristumattomille ja –puristuville virtauksille laskennassa tarvittavine yhtälöineen. Teoreettisessa osassa esitellään RF-letkuventtiilien rakennetta ja ominaisuuksia. Lisäksi käydään läpi putkivirtauksen perusperiaatteita. Koska letkuventtiilissä virtaavana fluidina on usein jokin liete, on työssä esitelty menetelmä lietevirtauksen aiheuttaman paine-eron laskentaan. Työssä on käsitelty myös kavitaation syntyä, laskennalliset mahdollisuudet kavitaation ennustamiseen sekä keinoja kavitaation estämiseksi. Kokeellisessa osassa suoritettiin mittauksia kolmella erikokoisella RF-letkuventtiilillä, joissa kussakin käytettiin kolmea erityyppistä letkua. Mittausten perusteella pystyttiin laskemaan kapasiteettikertoimet sekä määrittämään säätökäyrät mitatuille venttiileille ja letkutyypeille. Näistä tuloksista säätökäyrille sovitettiin yhtälöt, joiden perusteella saatiin laskettua kapasiteettikertoimien arvot myös muille venttiilikoille.

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The purpose of this thesis was to define how product carbon footprint analysis and its results can be used in company's internal development as well as in customer and interest group guidance, and how these factors are related to corporate social responsibility. From-cradle-to-gate carbon footprint was calculated for three products; Torino Whole grain barley, Torino Pearl barley, and Elovena Barley grit & oat bran, all of them made of Finnish barley. The carbon footprint of the Elovena product was used to determine carbon footprints for industrial kitchen cooked porridge portions. The basic calculation data was collected from several sources. Most of the data originated from Raisio Group's contractual farmers and Raisio Group's cultivation, processing and packaging specialists. Data from national and European literature and database sources was also used. The electricity consumption for porridge portions' carbon footprint calculations was determined with practical measurements. The carbon footprint calculations were conducted according to the ISO 14044 standard, and the PAS 2050 guide was also applied. A consequential functional unit was applied in porridge portions' carbon footprint calculations. Most of the emissions from barley products' life cycle originate from primary production. The nitrous oxide emissions from cultivated soil and the use and production of nitrogenous fertilisers contribute over 50% of products' carbon footprint. Torino Pearl barley has the highest carbon footprint due to the lowest processing output. The reductions in products' carbon footprint can be achieved with developments in cultivation and grain processing. The carbon footprint of porridge portion can be reduced by using domestically produced plant-based ingredients and by making the best possible use of the kettle. Carbon footprint calculation can be used to determine possible improvement points related to corporate environmental responsibility. Several improvement actions are related to economical and social responsibility through better raw material utilization and expense reductions.

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The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules (QTAIM) model was programmed for Morphy98, Gaussian98 and Gaussian03 programs outputs, but for the ChelpG parameters only the Gaussian programs are supported. Results of illustrative but new calculations for the water, ammonia and methane molecules at the MP2/6-311++G(3d,3p) theoretical level, using the ChelpG and QTAIM/Morphy charges and dipoles are presented. These results showed excellent agreement with analytical results obtained directly at the MP2/6-311++G(3d,3p) level of theory.

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We present in this educational article a theoretical analysis based on DFT/B3LYP 6-311++G (d,p) and ab initio MP2/6-311++G(d,p) computational calculation about the reactivity and the regioselectivity on the chlorination reaction of anisole, toluene and nitrobenzene, using trichloroisocyanuric acid (TICA) as donor of Cl+. The H.O.M.O. / L.U.M.O. energy and N.B.O. atomic charges of various aromatic systems were calculated in ab initio level. The energies of the reagents and intermediaries were calculated using D.F.T.. These results have been presented as a quantitative example for the S E A mechanism, in the undergraduate organic chemistry disciplines.

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The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodology.

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Computational methods for the calculation of dynamical properties of fluids might consider the system as a continuum or as an assembly of molecules. Molecular dynamics (MD) simulation includes molecular resolution, whereas computational fluid dynamics (CFD) considers the fluid as a continuum. This work provides a review of hybrid methods MD/CFD recently proposed in the literature. Theoretical foundations, basic approaches of computational methods, and dynamical properties typically calculated by MD and CFD are first presented in order to appreciate the similarities and differences between these two methods. Then, methods for coupling MD and CFD, and applications of hybrid simulations MD/CFD, are presented.

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The electrochemical behavior of the interaction of amodiaquine with DNA on a carbon paste electrode was studied using voltametric techniques. In an acid medium, an electroactive adduct is formed when amodiaquine interacts with DNA. The anodic peak is dependent on pH, scan rate and the concentration of the pharmaceutical. Adduct formation is irreversible in nature, and preferentially occurs by interaction of the amodiaquine with the guanine group. Theoretical calculations for optimization of geometry, and DFT analyses and on the electrostatic potential map (EPM), were used in the investigation of adduct formation between amodiaquine and DNA.

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The excitation energy transfer between chlorophylls in major and minor antenna complexes of photosystem II (PSII) was investigated using quantum Fourier transforms. These transforms have an important role in the efficiency of quantum algorithms of quantum computers. The equation 2n=N was used to make the connection between excitation energy transfers using quantum Fourier transform, where n is the number of qubits required for simulation of transfers and N is the number of chlorophylls in the antenna complexes.

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The B3LYP/6-31G (d) density functional theory (DFT) method was used to study molecular geometry, electronic structure, infrared spectrum (IR) and thermodynamic properties. Heat of formation (HOF) and calculated density were estimated to evaluate detonation properties using Kamlet-Jacobs equations. Thermal stability of 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo [3.1.1.1(2,4)]octane (TTTO) was investigated by calculating bond dissociation energy (BDE) at the unrestricted B3LYP/6-31G(d) level. Results showed the N-NO2 bond is a trigger bond during the thermolysis initiation process. The crystal structure obtained by molecular mechanics (MM) methods belongs to P2(1)/C space group, with cell parameters a = 8.239 Å, b = 8.079 Å, c = 16.860 Å, Z = 4 and r = 1.922 g cm-3. Both detonation velocity of 9.79 km s-1 and detonation pressure of 44.22 GPa performed similarly to CL-20. According to the quantitative standards of energetics and stability, TTTO essentially satisfies this requirement as a high energy density compound (HEDC).