Este estudo propõe uma metodologia para a simulação dinâmica da cadeia de produção mineral. A metodologia proposta permite que modelos complexos sejam construídos rapidamente e com precisão, reduzindo os custos de estudos nas fases de projeto e possibilitando reduções mais expressivas nos custos de implantação e operação do empreendimento. A metodologia proposta abrange todas as etapas de estudo desde a formulação do problema a ser analisado até a implementação dos resultados e foi aplicada em um projeto, durante as fases de FEL 2 e 3 (Projeto Conceitual e Básico). O projeto estudado consiste da produção de produtos de minério de ferro de uma empresa de mineração em Corumbá/MS, incluindo lavra, beneficiamento e transporte do minério beneficiado por ferrovia até o porto de Santos/SP. São apresentadas as premissas, dados de entrada e conceitos para criação de um modelo que integre Pátio de Estocagem da Usina de Beneficiamento, Ferrovia e Porto, além dos dados de saídas do modelo necessários para avaliação e suas análises. Com base nos resultados obtidos foram identificados as ações que podem ser tomadas para o aumento da eficiência do trabalho de modelagem. A aplicação da metodologia proposta permitiu comprovar que um modelo integrado de simulação, envolvendo as diferentes atividades da cadeira de produção mineral, oferece uma visão global dos processos envolvidos e facilita a tomada de decisão. / This study proposes a methodology for dynamic simulation of the mineral supply chain. The proposed methodology allows complex models to be built quickly and accurately, reducing the costs of studies in the design phases and enabling more substantial reductions in the costs of implementation and operation of the enterprise. The proposed methodology covers all stages of study since the problem formulation to be analyzed until the results implementation and was applied in a project, during the phases of FEL 2 and 3 (Pre-Feasibility and Feasibility Study). The project studied consists of the production of iron ore products from a mining company in Corumbá/MS, including mining, beneficiation and transportation of the processed ore by rail to the port of Santos/SP. Assumptions, input data and concepts to create a model that integrates the Stockyard of the Beneficiation Plant, Rail and Port are presented, beyond the outputs data of the model necessary for the assessment and analysis. Based on the results obtained were identified actions that can be taken to increase the efficiency of modeling work. The application of the proposed methodology allowed to demonstrate that an integrated simulation model, involving different activities of the mineral supply chain, provides an overview of the involved process and facilitates decision making.

A new method is proposed for correctly modeling the long range interaction between a fluid and a bounding wall in atomistic simulations. This method incorporates the molecular structure of the solid substrate while allowing for a finite interaction cutoff by making a proper estimation of long range correction for the fluid-wall interaction. The method is then applied to a molecular dynamic simulation of a spreading droplet. Conparison to simulations using several other previously used methods shows that the long range correction can be significant in some circumstances. / Singapore-MIT Alliance (SMA)

A dynamic mathematical model for simulation of atmospheric circulating fluidized bed combustors has been developed on the basis of first principles and empirical correlations. The model accounts for dense and dilute zone hydrodynamics, volatiles release and combustion, char particles combustion and their size distribution, and heat transfer from/to gas, particles, waterwalls and refractory. Inputs to the model include configuration and dimensions of the combustor and its internals, air and coal flows, coal analysis, all solid and gas properties, inlet temperatures of air, cooling water, and feed solids, size distribution of feed solids / whereas outputs include transient values of combustor temperatures, gas concentrations, char and inert hold-ups and their size distributions. The solution procedure employs method of lines approach for the governing non-linear partial differential equations and combined bisection and secant rule for non-linear algebraic equations. The initial conditions required for the model are provided from the simultaneous solution of governing equations of dynamic model with all temporal derivatives set to zero. By setting all temporal derivatives to zero, model can also be utilized for steady state performance prediction. In order to assess the validity and predictive accuracy of the model, it was applied to the prediction of the steady state behavior of Technical University of Nova Scotia 0.3 MWt CFBC Test Rig and predictions were compared with measurements taken on the same rig. Comparison of model predictions at steady state conditions revealed that the predictions of the model are physically correct and agree well with the measurements and the model is successful in qualitatively and quantitatively simulating the processes taking place in a circulating fluidized bed combustor.

The objective of this study is to present a dynamic model of a backhoe-loader including cab dynamics in order to simulate the vibration levels transmitted to the operator. For this purpose, analytical solutions of the cab and the machine are developed by deriving the equations of motion of the system and the state space forms of the solution are implemented in the commercially available simulation software, MATLAB/Simulink. In addition to the analytical solution, a model is developed using the physical modeling toolboxes of MATLAB/SimMechanics. Cab model developed in SimMechanics is extended to simulate whole machine dynamics by inserting machine body and tire parameters. Vibration data is acquired from the machine for experimental validation of the models. Analytical and SimMechanics solution are evaluated by comparing the seat acceleration results for the same inputs. Furthermore, simulation results obtained from the models and the measurement results are found to be in agreement in both time and frequency domain.

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For decades, epitaxy is used in nanotechnologies and semiconductor fabrications. So far, it's the only affordable method of high quality crystal growth for many semiconductor materials. Heterostructures developed from these make it possible to solve the considerably more general problem of controlling the fundamental parameters inside the semiconductor crystals and devices. Moreover, as one newly arising study and application branch of epitaxy, selective area growth (SAG) is widely used to fabricate materials of different thicknesses and composition on different regions of a single wafer. All of these new and promising fields have caught the interests and attentions of all the researchers around the world. In this work, we will study the stress and strain analysis of epitaxy in nano-scale materials, in which we seek a methodology to bridge the gap between continuum mechanical models and incorporate surface excess energy effects, which can be obtained by molecular dynamical simulations. We will make a brief description of the elastic behavior of the bulk material, covering the concepts of stress, strain, elastic energy and especially, the elastic constants. After that, we explained in details about the definitions of surface/interface excess energy and their characteristic property tensors. For both elastic constants and surface excess energy, we will use molecular dynamic simulations to calculate them out, which is mainly about curve-fitting the parabola function between the total strain energy density and the strain. After this, we analyzed the stress and strain state in nanoisland during the selective area growth of epitaxy. When the nanoisland is relaxed, the lattice structure becomes equilibrated, which means the total strain energy of system need to be minimized. Compared to other researcher's work, our model is based on continuum mechanics but also adopts the outcome from MD simulations. By combining these microscopic informations and those macroscopic observable properties, such as bulk elastic constants, we can provide a novel way of analyzing the stress and strain profile in epitaxy. The most important idea behind this approach is that, whenever we can obtain the elastic constants and surface property tensors from MD simulations, we can follow the same methodology to analyse the stress and strain in any epitaxy process. This is the power of combining atomistic simulations and continuum method, which can take considerations of both the microscopic and macroscopic factors.

Molecular contaminants on the surface of nanoparticles (NPs) are critical in determining the environmental safety and health (ESH) impacts of NPs. In order to characterize the surface properties that relate to adsorption and desorption interactions, a method has been developed for studying the dynamic interactions of adsorbing species on NP samples. The results are analyzed using a process simulator to determine fundamental properties such as capacity, affinity, rate expressions, and activation energies of NP interactions with contaminants. The method is illustrated using moisture as a representative model compound and particles of SiO₂, HfO₂, and CeO₂, which are three oxides used in semiconductor manufacturing. The effect of particle size and temperature on the surface properties of porous oxide NPs was investigated. Infrared spectra peaks corresponding to the stretching vibration of water molecules were monitored by in-site Fourier transform infrared (FTIR) spectroscopy. These are related to the moisture concentration on the surface of NPs. A transient multilayer model was developed to represent the fundamental steps in the process. The thermal stability of adsorbed species and the strength of bonding to the surface were evaluated by determining the activation energies of the various steps. The results indicate that the surface interaction parameters are dependent on species, temperature, and particle size. SiO₂ has the highest adsorption capacity and therefore is most prone to the adsorption of moisture and similar contaminants. However, the affinity of the NPs for H₂O retention is highest for CeO₂ and lowest for SiO₂. As temperature decreases, NPs exhibit a higher saturated moisture concentration and are more prone to the adsorption of moisture and similar contaminants. Furthermore, smaller NPs have a higher saturated surface concentration and a slower response to purging and desorption. Factors contributing to the environmental and health impact of NPs (extent of surface coverage, capacity, and activation energy of retention) have been investigated during this study. The second objective of this study is to develop a method to measure and control the contamination in ultra-high-purity (UHP) gas delivery systems. Modern semiconductor manufacturing plants have very stringent specifications for the moisture content at the point-of-use, usually below several parts per billion (ppb). When the gas delivery system gets contaminated, a significant amount of purge time is required for recovery of the background system. Therefore, it is critical for high-volume semiconductor manufacturers to reduce purge gas usage as well as purge time during the dry-down process. A method consisting of experimental research and process simulations is used to compare steady-state purge (SSP) process of constant pressure and flow rate with the pressure-cycle purge (PCP) process of cyclic pressure and flow rate at a controlled interval. The results show that the PCP process has significant advantages over the SSP process under certain conditions. It can reduce the purge time and gas usage when the gas purity at point-of-use is the major concern. The process model is validated by data congruent with the experimental results under various operating conditions and is useful in conducting parametric studies and optimizing the purge process for industrial applications. The effect of key operational parameters, such as start time of PCP process as well as choice of PCP patterns has been studied.

Trends show that the fraction of the world's population with electronic devices using modern integrated circuits is increasing at a rapid rate. To meet consumer demands: less expensive, faster, and smaller electronics; while still making a profit, manufacturers must shrink transistor dimensions while increasing the number of transistors per integrated circuit; a trend predicted by Gorden E. Moore more than 44 years prior. As CMOS transistors scale down in size, new techniques such as atomic-layer deposition (ALD) are used to grow features one atomic layer at a time. ALD and other manufacturing processes are requiring increasingly stringent purities of process gases and liquids in order to minimize circuit killing defects which reduces yield and drives up manufacturing cost. Circuit killing defects caused by impurity incursions into UHP gas distribution system can come from a variety of sources and one of the impurity transport mechanisms investigated was back diffusion; the transport of impurities against convective flow. Once impurity incursions transpire, entire production lines are shut down and purging with UHP gas is initiated; a process that can take months thus resulting in tens of millions of dollars in lost revenue and substantial environment, safety, and health (ESH) impacts associated with high purge gas consumption. A combination of experimental investigation and process simulation was used to analyze the effect of various operational parameters on impurity back diffusion into UHP gas distribution systems. Advanced and highly sensitive analytical equipment, such as the Tiger Optics MTO 1000 H2O cavity ring-down spectrometer (CRDS), was used in experiments to measure real time back diffusing moisture concentrations exiting an electro-polished stainless-steel (EPSS) UHP distribution pipe. Design and operating parameters; main and lateral flow rates, system pressure, restrictive flow orifice (RFO) aperture size, and lateral length were changed to impact the extent of back diffusing impurities from a venting lateral. The process model developed in this work was validated by comparing its predictions with data from the experiment test bed. The process model includes convection, molecular diffusion in the bulk, surface diffusion, boundary layer transport, and all modes of dispersion; applicable in both laminar and turbulent flow regimes. Fluid dynamic properties were directly measured or were obtained by solving Navier-Stokes and continuity equations. Surface diffusion as well as convection and dispersion in the bulk fluid played a strong role in the transport of moisture from vents and lateral branches into the main line. In this analysis, a dimensionless number (Peclet Number) was derived and applied as the key indicator of the relative significance of various transport mechanisms in moisture back-diffusion. Guidelines and critical values of Peclet number were identified for assuring the operating conditions meet the purity requirements at the point of use while minimizing UHP gas usage. These guidelines allowed the determination of lateral lengths, lateral diameters, flow rates, and restrictive flow device configurations to minimize contamination and UHP gas consumption. Once a distribution system is contaminated, a significant amount of purge time is required to recover the system background due to the strong interactions between moisture molecules and the inner surfaces of the components in a gas distribution system. Because of the very high cost of UHP gases and factory downtime, it is critical for high-volume semiconductor manufacturers to reduce purge gas usage as well as purge time during the dry-down process. The removal of moisture contamination in UHP gas distribution systems was approached by using a novel technique dubbed pressure cyclic purge (PCP). EPSS piping was contaminated with moisture, from a controlled source, and then purged using a conventional purge technique or a PCP technique. Moisture removal rates and overall moisture removal was determined by measuring gas phase moisture concentration in real time via a CRDS moisture analyzer. When compared to conventional purge, PCP reduced the time required and purge gas needed to clean the UHP gas distribution systems. However, results indicate that indiscriminately initiating PCP can have less than ideal or even detrimental results. An investigation of purge techniques on the removal of gas phase, chemisorbed, and physisorbed moisture, coupled with the model predictions, led to the testing of hybrid PCP. The hybrid PCP approach proved to be the most adaptable purge technique and was used in next phase of testing and modeling. Experiments and modeling progressed to include testing the effectiveness of hybrid PCP in systems with laterals; more specifically, laterals that are "dead volumes" and results show that hybrid PCP becomes more purge time and purge gas efficient in systems with increasing number and size of dead volumes. The process model was used as a dry-down optimization tool requiring inputs of; geometry and size, temperature, starting contamination level, pressure swing limits of inline equipment, target cleanliness, and optimization goals; such as, minimizing pure time, minimizing purge gas usage, or minimizing total dry-down cost.