933 resultados para Digital computer simulation.


Relevância:

90.00% 90.00%

Publicador:

Resumo:

Sol-gel-synthesized bioactive glasses may be formed via a hydrolysis condensation reaction, silica being introduced in the form of tetraethyl orthosilicate (TEOS), and calcium is typically added in the form of calcium nitrate. The synthesis reaction proceeds in an aqueous environment; the resultant gel is dried, before stabilization by heat treatment. These materials, being amorphous, are complex at the level of their atomic-scale structure, but their bulk properties may only be properly understood on the basis of that structural insight. Thus, a full understanding of their structure-property relationship may only be achieved through the application of a coherent suite of leading-edge experimental probes, coupled with the cogent use of advanced computer simulation methods. Using as an exemplar a calcia-silica sol-gel glass of the kind developed by Larry Hench, in the memory of whom this paper is dedicated, we illustrate the successful use of high-energy X-ray and neutron scattering (diffraction) methods, magic-angle spinning solid-state NMR, and molecular dynamics simulation as components to a powerful methodology for the study of amorphous materials.

Relevância:

90.00% 90.00%

Publicador:

Resumo:

The peculiarities of Roman architecture, town planning, and landscape architecture are visible in many of the empire's remaining cities. However, evaluation of the landscapes; and analysis of the urban fabric, spatial compositions, and the concepts and characteristics of its open spaces are missing for Jerash (Gerasa in antiquity) in Jordan. Those missing elements will be discussed in this work, as an example of an urban arrangement that survived through different civilizations in history.^ To address the characteristics of the exterior spaces in Jerash, a study of the major concepts of planning in Classical Antiquity will be conducted, followed by a comparative analysis of the quality of space and architectural composition in Jerash. Through intensive investigation of data available for the area under study, the historical method used in this paper illustrates the uniqueness of the site's urban morphology and architectural disposition.^ An analysis will be performed to compare the design composition of the landscape, urban fabric, and open space of Jerash as a provincial Roman city with its existing excavated remains. Such an analysis will provide new information about the roles these factors and their relationships played in determining the design layout of the city. Information, such as the relationship between void and solid, space shaping, the ground and ceiling, the composition of city elements, the ancient landscapes, and the relationship between the land and architecture, will be acquired.^ A computer simulation for a portion of the city will be developed to enable researchers, students and citizens interested in Jordan's past to visualize more clearly what the city looked like in its prime. Such a simulation could result in the revival of the old city of Jerash and help promote its tourism. ^

Relevância:

90.00% 90.00%

Publicador:

Resumo:

Clusters are aggregations of atoms or molecules, generally intermediate in size between individual atoms and aggregates that are large enough to be called bulk matter. Clusters can also be called nanoparticles, because their size is on the order of nanometers or tens of nanometers. A new field has begun to take shape called nanostructured materials which takes advantage of these atom clusters. The ultra-small size of building blocks leads to dramatically different properties and it is anticipated that such atomically engineered materials will be able to be tailored to perform as no previous material could.^ The idea of ionized cluster beam (ICB) thin film deposition technique was first proposed by Takagi in 1972. It was based upon using a supersonic jet source to produce, ionize and accelerate beams of atomic clusters onto substrates in a vacuum environment. Conditions for formation of cluster beams suitable for thin film deposition have only recently been established following twenty years of effort. Zinc clusters over 1,000 atoms in average size have been synthesized both in our lab and that of Gspann. More recently, other methods of synthesizing clusters and nanoparticles, using different types of cluster sources, have come under development.^ In this work, we studied different aspects of nanoparticle beams. The work includes refinement of a model of the cluster formation mechanism, development of a new real-time, in situ cluster size measurement method, and study of the use of ICB in the fabrication of semiconductor devices.^ The formation process of the vaporized-metal cluster beam was simulated and investigated using classical nucleation theory and one dimensional gas flow equations. Zinc cluster sizes predicted at the nozzle exit are in good quantitative agreement with experimental results in our laboratory.^ A novel in situ real-time mass, energy and velocity measurement apparatus has been designed, built and tested. This small size time-of-flight mass spectrometer is suitable to be used in our cluster deposition systems and does not suffer from problems related to other methods of cluster size measurement like: requirement for specialized ionizing lasers, inductive electrical or electromagnetic coupling, dependency on the assumption of homogeneous nucleation, limits on the size measurement and non real-time capability. Measured ion energies using the electrostatic energy analyzer are in good accordance with values obtained from computer simulation. The velocity (v) is measured by pulsing the cluster beam and measuring the time of delay between the pulse and analyzer output current. The mass of a particle is calculated from m = (2E/v$\sp2).$ The error in the measured value of background gas mass is on the order of 28% of the mass of one N$\sb2$ molecule which is negligible for the measurement of large size clusters. This resolution in cluster size measurement is very acceptable for our purposes.^ Selective area deposition onto conducting patterns overlying insulating substrates was demonstrated using intense, fully-ionized cluster beams. Parameters influencing the selectivity are ion energy, repelling voltage, the ratio of the conductor to insulator dimension, and substrate thickness. ^

Relevância:

90.00% 90.00%

Publicador:

Resumo:

The physics of self-organization and complexity is manifested on a variety of biological scales, from large ecosystems to the molecular level. Protein molecules exhibit characteristics of complex systems in terms of their structure, dynamics, and function. Proteins have the extraordinary ability to fold to a specific functional three-dimensional shape, starting from a random coil, in a biologically relevant time. How they accomplish this is one of the secrets of life. In this work, theoretical research into understanding this remarkable behavior is discussed. Thermodynamic and statistical mechanical tools are used in order to investigate the protein folding dynamics and stability. Theoretical analyses of the results from computer simulation of the dynamics of a four-helix bundle show that the excluded volume entropic effects are very important in protein dynamics and crucial for protein stability. The dramatic effects of changing the size of sidechains imply that a strategic placement of amino acid residues with a particular size may be an important consideration in protein engineering. Another investigation deals with modeling protein structural transitions as a phase transition. Using finite size scaling theory, the nature of unfolding transition of a four-helix bundle protein was investigated and critical exponents for the transition were calculated for various hydrophobic strengths in the core. It is found that the order of the transition changes from first to higher order as the strength of the hydrophobic interaction in the core region is significantly increased. Finally, a detailed kinetic and thermodynamic analysis was carried out in a model two-helix bundle. The connection between the structural free-energy landscape and folding kinetics was quantified. I show how simple protein engineering, by changing the hydropathy of a small number of amino acids, can enhance protein folding by significantly changing the free energy landscape so that kinetic traps are removed. The results have general applicability in protein engineering as well as understanding the underlying physical mechanisms of protein folding. ^

Relevância:

90.00% 90.00%

Publicador:

Resumo:

This research is motivated by the need for considering lot sizing while accepting customer orders in a make-to-order (MTO) environment, in which each customer order must be delivered by its due date. Job shop is the typical operation model used in an MTO operation, where the production planner must make three concurrent decisions; they are order selection, lot size, and job schedule. These decisions are usually treated separately in the literature and are mostly led to heuristic solutions. The first phase of the study is focused on a formal definition of the problem. Mathematical programming techniques are applied to modeling this problem in terms of its objective, decision variables, and constraints. A commercial solver, CPLEX is applied to solve the resulting mixed-integer linear programming model with small instances to validate the mathematical formulation. The computational result shows it is not practical for solving problems of industrial size, using a commercial solver. The second phase of this study is focused on development of an effective solution approach to this problem of large scale. The proposed solution approach is an iterative process involving three sequential decision steps of order selection, lot sizing, and lot scheduling. A range of simple sequencing rules are identified for each of the three subproblems. Using computer simulation as the tool, an experiment is designed to evaluate their performance against a set of system parameters. For order selection, the proposed weighted most profit rule performs the best. The shifting bottleneck and the earliest operation finish time both are the best scheduling rules. For lot sizing, the proposed minimum cost increase heuristic, based on the Dixon-Silver method performs the best, when the demand-to-capacity ratio at the bottleneck machine is high. The proposed minimum cost heuristic, based on the Wagner-Whitin algorithm is the best lot-sizing heuristic for shops of a low demand-to-capacity ratio. The proposed heuristic is applied to an industrial case to further evaluate its performance. The result shows it can improve an average of total profit by 16.62%. This research contributes to the production planning research community with a complete mathematical definition of the problem and an effective solution approach to solving the problem of industry scale.

Relevância:

90.00% 90.00%

Publicador:

Resumo:

La tendencia mundial de administrar y operar a distancia las centrales hidroeléctricas está obligando a los expertos a replantear los estrategias de monitoreo y diagnóstico de sus máquinas -- Esto ha conducido también, a reducir el personal experto que reside in-situ y que se encarga de operar y mantener los sistemas técnicos, y además de atender cualquier eventualidad que pueda ocurrir -- Por eso, desde hace ya varios años se han venido desarrollando sistemas expertos que puedan suplir las deficiencias del recurso humano -- Pero aunque tales sistemas han alcanzado niveles interesantes de independencia, aún requieren del acompañamiento de un experto que pueda interpretar las evidencias, emitir un diagnóstico y tomar una decisión -- Un ejemplo de los aspectos que aún se deben perfeccionar, es el se las falsas alarmas que llegan a producir el efecto “cry wolf” y que terminan por inactivar el sistema -- Otra forma de enfrentar esta nueva dinámica de operación es la de subcontratar el servicio de diagnóstico técnico, que puede dar resultados aceptables, pero no siempre en el caso de centrales hidroeléctricas -- Las centrales por lo general se encuentran en sitios remotos y en ocasiones blindadas por condiciones geográficas y climatológicas por lo que no es posible reaccionar rápidamente para atender una eventualidad cuando el experto y sus instrumentos no están cerca -- Una solución que resulta conveniente es de hecho, la centralización de la experticia para los servicios de monitoreo y diagnóstico técnico, soportados por una plataforma portátil e idealmente no-invasiva, que permanezca siempre junto a las máquinas y que pueda ser consultada on-line -- De este modo una cantidad reducida de expertos tendrán acceso permanente a las variables o síntomas que definen el estado técnico de la maquinaria; ellos se encargarán de analizar las señales sintomáticas, evaluar los resultados, emitir juicios y elaborar reportes ejecutivos que finalmente llegarán a manos del administrador o persona encargada de la operación -- Esta alternativa aliviará molestias relacionadas con los procesos de monitoreo y diagnóstico: instrumentación/sensórica, cableado, acondicionamiento de señales, adquisición digital de datos, procesamiento de señales, administración y gestión de equipos, reporte de resultados, recomendaciones, etc. -- Este proyecto propone en dos etapas, el diseño de una plataforma tecnológica que pueda soportar la alternativa mencionada -- En detalle, el diseño de un sistema integrado de adquisición de datos que además de ser portátil, modular y escalable, adecuado para monitoreo de las principales variables de diagnóstico de una central hidroeléctrica; que aunque no incorpore un sistema experto, si ofrece las herramientas de análisis, diagnóstico y toma de decisiones del estado del arte

Relevância:

90.00% 90.00%

Publicador:

Resumo:

We apply Agent-Based Modeling and Simulation (ABMS) to investigate a set of problems in a retail context. Specifically, we are working to understand the relationship between human resource management practices and retail productivity. Despite the fact we are working within a relatively novel and complex domain, it is clear that intelligent agents do offer potential for developing organizational capabilities in the future. Our multi-disciplinary research team has worked with a UK department store to collect data and capture perceptions about operations from actors within departments. Based on this case study work, we have built a simulator that we present in this paper. We then use the simulator to gather empirical evidence regarding two specific management practices: empowerment and employee development.

Relevância:

90.00% 90.00%

Publicador:

Resumo:

In our research we investigate the output accuracy of discrete event simulation models and agent based simulation models when studying human centric complex systems. In this paper we focus on human reactive behaviour as it is possible in both modelling approaches to implement human reactive behaviour in the model by using standard methods. As a case study we have chosen the retail sector, and here in particular the operations of the fitting room in the women wear department of a large UK department store. In our case study we looked at ways of determining the efficiency of implementing new management policies for the fitting room operation through modelling the reactive behaviour of staff and customers of the department. First, we have carried out a validation experiment in which we compared the results from our models to the performance of the real system. This experiment also allowed us to establish differences in output accuracy between the two modelling methods. In a second step a multi-scenario experiment was carried out to study the behaviour of the models when they are used for the purpose of operational improvement. Overall we have found that for our case study example both, discrete event simulation and agent based simulation have the same potential to support the investigation into the efficiency of implementing new management policies.

Relevância:

90.00% 90.00%

Publicador:

Resumo:

The simulation of ultrafast photoinduced processes is a fundamental step towards the understanding of the underlying molecular mechanism and interpretation/prediction of experimental data. Performing a computer simulation of a complex photoinduced process is only possible introducing some approximations but, in order to obtain reliable results, the need to reduce the complexity must balance with the accuracy of the model, which should include all the relevant degrees of freedom and a quantitatively correct description of the electronic states involved in the process. This work presents new computational protocols and strategies for the parameterisation of accurate models for photochemical/photophysical processes based on state-of-the-art multiconfigurational wavefunction-based methods. The required ingredients for a dynamics simulation include potential energy surfaces (PESs) as well as electronic state couplings, which must be mapped across the wide range of geometries visited during the wavepacket/trajectory propagation. The developed procedures allow to obtain solid and extended databases reducing as much as possible the computational cost, thanks to, e.g., specific tuning of the level of theory for different PES regions and/or direct calculation of only the needed components of vectorial quantities (like gradients or nonadiabatic couplings). The presented approaches were applied to three case studies (azobenzene, pyrene, visual rhodopsin), all requiring an accurate parameterisation but for different reasons. The resulting models and simulations allowed to elucidate the mechanism and time scale of the internal conversion, reproducing or even predicting new transient experiments. The general applicability of the developed protocols to systems with different peculiarities and the possibility to parameterise different types of dynamics on an equal footing (classical vs purely quantum) prove that the developed procedures are flexible enough to be tailored for each specific system, and pave the way for exact quantum dynamics with multiple degrees of freedom.

Relevância:

80.00% 80.00%

Publicador:

Resumo:

This study proposed to evaluate the mandibular biomechanics in the posterior dentition based on experimental and computational analyses. The analyses were performed on a model of human mandible, which was modeled by epoxy resin for photoelastic analysis and by computer-aided design for finite element analysis. To standardize the evaluation, specific areas were determined at the lateral surface of mandibular body. The photoelastic analysis was configured through a vertical load on the first upper molar and fixed support at the ramus of mandible. The same configuration was used in the computer simulation. Force magnitudes of 50, 100, 150, and 200 N were applied to evaluate the bone stress. The stress results presented similar distribution in both analyses, with the more intense stress being at retromolar area and oblique line and alveolar process at molar level. This study presented the similarity of results in the experimental and computational analyses and, thus, showed the high importance of morphology biomechanical characterization at posterior dentition.

Relevância:

80.00% 80.00%

Publicador:

Resumo:

OBJETIVO: Desenvolver simulação computadorizada de ablação para produzir lentes de contato personalizadas a fim de corrigir aberrações de alta ordem. MÉTODOS: Usando dados reais de um paciente com ceratocone, mensurados em um aberrômetro ("wavefront") com sensor Hartmann-Shack, foram determinados as espessuras de lentes de contato que compensam essas aberrações assim como os números de pulsos necessários para fazer ablação as lentes especificamente para este paciente. RESULTADOS: Os mapas de correção são apresentados e os números dos pulsos foram calculados, usando feixes com a largura de 0,5 mm e profundidade de ablação de 0,3 µm. CONCLUSÕES: Os resultados simulados foram promissores, mas ainda precisam ser aprimorados para que o sistema de ablação "real" possa alcançar a precisão desejada.

Relevância:

80.00% 80.00%

Publicador:

Resumo:

This article describes the design, implementation, and experiences with AcMus, an open and integrated software platform for room acoustics research, which comprises tools for measurement, analysis, and simulation of rooms for music listening and production. Through use of affordable hardware, such as laptops, consumer audio interfaces and microphones, the software allows evaluation of relevant acoustical parameters with stable and consistent results, thus providing valuable information in the diagnosis of acoustical problems, as well as the possibility of simulating modifications in the room through analytical models. The system is open-source and based on a flexible and extensible Java plug-in framework, allowing for cross-platform portability, accessibility and experimentation, thus fostering collaboration of users, developers and researchers in the field of room acoustics.

Relevância:

80.00% 80.00%

Publicador:

Resumo:

Enzymes are extremely efficient catalysts. Here, part of the mechanisms proposed to explain this catalytic power will be compared to quantitative experimental results and computer simulations. Influence of the enzymatic environment over species along the reaction coordinate will be analysed. Concepts of transition state stabilisation and reactant destabilisation will be confronted. Divided site model and near-attack conformation hypotheses will also be discussed. Molecular interactions such as covalent catalysis, general acid-base catalysis, electrostatics, entropic effects, steric hindrance, quantum and dynamical effects will also be analysed as sources of catalysis. Reaction mechanisms, in particular that catalysed by protein tyrosine phosphatases, illustrate the concepts.

Relevância:

80.00% 80.00%

Publicador:

Resumo:

Shallow subsurface layers of gold nanoclusters were formed in polymethylmethacrylate (PMMA) polymer by very low energy (49 eV) gold ion implantation. The ion implantation process was modeled by computer simulation and accurately predicted the layer depth and width. Transmission electron microscopy (TEM) was used to image the buried layer and individual nanoclusters; the layer width was similar to 6-8 nm and the cluster diameter was similar to 5-6 nm. Surface plasmon resonance (SPR) absorption effects were observed by UV-visible spectroscopy. The TEM and SPR results were related to prior measurements of electrical conductivity of Au-doped PMMA, and excellent consistency was found with a model of electrical conductivity in which either at low implantation dose the individual nanoclusters are separated and do not physically touch each other, or at higher implantation dose the nanoclusters touch each other to form a random resistor network (percolation model). (C) 2009 American Vacuum Society. [DOI: 10.1116/1.3231449]

Relevância:

80.00% 80.00%

Publicador:

Resumo:

PMMA (polymethylmethacrylate) was ion implanted with gold at very low energy and over a range of different doses using a filtered cathodic arc metal plasma system. A nanometer scale conducting layer was formed, fully buried below the polymer surface at low implantation dose, and evolving to include a gold surface layer as the dose was increased. Depth profiles of the implanted material were calculated using the Dynamic TRIM computer simulation program. The electrical conductivity of the gold-implanted PMMA was measured in situ as a function of dose. Samples formed at a number of different doses were subsequently characterized by Rutherford backscattering spectrometry, and test patterns were formed on the polymer by electron beam lithography. Lithographic patterns were imaged by atomic force microscopy and demonstrated that the contrast properties of the lithography were well maintained in the surface-modified PMMA.