Multiscale Modeling and Simulation of Stepped Crystal Surfaces

A primary goal of this dissertation is to understand the links between mathematical models that describe crystal surfaces at three fundamental length scales: The scale of individual atoms, the scale of collections of atoms forming crystal defects, and macroscopic scale. Characterizing connections between different classes of models is a critical task for gaining insight into the physics they describe, a long-standing objective in applied analysis, and also highly relevant in engineering applications. The key concept I use in each problem addressed in this thesis is coarse graining, which is a strategy for connecting fine representations or models with coarser representations. Often this idea is invoked to reduce a large discrete system to an appropriate continuum description, e.g. individual particles are represented by a continuous density. While there is no general theory of coarse graining, one closely related mathematical approach is asymptotic analysis, i.e. the description of limiting behavior as some parameter becomes very large or very small. In the case of crystalline solids, it is natural to consider cases where the number of particles is large or where the lattice spacing is small. Limits such as these often make explicit the nature of links between models capturing different scales, and, once established, provide a means of improving our understanding, or the models themselves. Finding appropriate variables whose limits illustrate the important connections between models is no easy task, however. This is one area where computer simulation is extremely helpful, as it allows us to see the results of complex dynamics and gather clues regarding the roles of different physical quantities. On the other hand, connections between models enable the development of novel multiscale computational schemes, so understanding can assist computation and vice versa. Some of these ideas are demonstrated in this thesis. The important outcomes of this thesis include: (1) a systematic derivation of the step-flow model of Burton, Cabrera, and Frank, with corrections, from an atomistic solid-on-solid-type models in 1+1 dimensions; (2) the inclusion of an atomistically motivated transport mechanism in an island dynamics model allowing for a more detailed account of mound evolution; and (3) the development of a hybrid discrete-continuum scheme for simulating the relaxation of a faceted crystal mound. Central to all of these modeling and simulation efforts is the presence of steps composed of individual layers of atoms on vicinal crystal surfaces. Consequently, a recurring theme in this research is the observation that mesoscale defects play a crucial role in crystal morphological evolution.

Offshore Wind Energy System with DC Transmission Discrete Mass: Modeling and Simulation

This paper presents an integrated model for an offshore wind energy system taking into consideration a contribution for the marine wave and wind speed with perturbations influences on the power quality of current injected into the electric grid. The paper deals with the simulation of one floating offshore wind turbine equipped with a PMSG and a two-level converter connected to an onshore electric grid. The use of discrete mass modeling is accessed in order to reveal by computing the THD on how the perturbations of the captured energy are attenuated at the electric grid injection point. Two torque actions are considered for the three-mass modeling, the aerodynamic on the flexible part and on the rigid part of the blades. Also, a torque due to the influence of marine waves in deep water is considered. PI fractional-order control supports the control strategy. A comparison between the drive train models is presented.

Offshore Wind Energy Conversion System Connected to the Electric Grid: Modeling and Simulation

This paper is on modeling and simulation for an offshore wind system equipped with a semi-submersible floating platform, a wind turbine, a permanent magnet synchronous generator, a multiple point clamped four level or five level full-power converter, a submarine cable and a second order filter. The drive train is modeled by three mass model considering the resistant stiffness torque, structure and tower in deep water due to the moving surface elevation. The system control uses PWM by space vector modulation associated with sliding mode and proportional integral controllers. The electric energy is injected into the electric grid either by an alternated current link or by a direct current link. The model is intend to be a useful tool for unveil the behavior and performance of the offshore wind system, especially for the multiple point clamped full-power converter, under normal operation or under malfunctions.

Efeito da perda de carga e calor no poço injetor no processo de drenagem gravitacional assistido com vapor e solvente

Nowadays, most of the hydrocarbon reserves in the world are in the form of heavy oil, ultra - heavy or bitumen. For the extraction and production of this resource is required to implement new technologies. One of the promising processes for the recovery of this oil is the Expanding Solvent Steam Assisted Gravity Drainage (ES-SAGD) which uses two parallel horizontal wells, where the injection well is situated vertically above the production well. The completion of the process occurs upon injection of a hydrocarbon additive at low concentration in conjunction with steam. The steam adds heat to reduce the viscosity of the oil and solvent aids in reducing the interfacial tension between oil/ solvent. The main force acting in this process is the gravitational and the heat transfer takes place by conduction, convection and latent heat of steam. In this study was used the discretized wellbore model, where the well is discretized in the same way that the reservoir and each section of the well treated as a block of grid, with interblock connection with the reservoir. This study aims to analyze the influence of the pressure drop and heat along the injection well in the ES-SAGD process. The model used for the study is a homogeneous reservoir, semi synthetic with characteristics of the Brazilian Northeast and numerical simulations were performed using the STARS thermal simulator from CMG (Computer Modelling Group). The operational parameters analyzed were: percentage of solvent injected, the flow of steam injection, vertical distance between the wells and steam quality. All of them were significant in oil recovery factor positively influencing this. The results showed that, for all cases analyzed, the model considers the pressure drop has cumulative production of oil below its respective model that disregards such loss. This difference is more pronounced the lower the value of the flow of steam injection

Efeito da perda de carga e calor no poço injetor no processo de drenagem gravitacional assistido com vapor e solvente

Nowadays, most of the hydrocarbon reserves in the world are in the form of heavy oil, ultra - heavy or bitumen. For the extraction and production of this resource is required to implement new technologies. One of the promising processes for the recovery of this oil is the Expanding Solvent Steam Assisted Gravity Drainage (ES-SAGD) which uses two parallel horizontal wells, where the injection well is situated vertically above the production well. The completion of the process occurs upon injection of a hydrocarbon additive at low concentration in conjunction with steam. The steam adds heat to reduce the viscosity of the oil and solvent aids in reducing the interfacial tension between oil/ solvent. The main force acting in this process is the gravitational and the heat transfer takes place by conduction, convection and latent heat of steam. In this study was used the discretized wellbore model, where the well is discretized in the same way that the reservoir and each section of the well treated as a block of grid, with interblock connection with the reservoir. This study aims to analyze the influence of the pressure drop and heat along the injection well in the ES-SAGD process. The model used for the study is a homogeneous reservoir, semi synthetic with characteristics of the Brazilian Northeast and numerical simulations were performed using the STARS thermal simulator from CMG (Computer Modelling Group). The operational parameters analyzed were: percentage of solvent injected, the flow of steam injection, vertical distance between the wells and steam quality. All of them were significant in oil recovery factor positively influencing this. The results showed that, for all cases analyzed, the model considers the pressure drop has cumulative production of oil below its respective model that disregards such loss. This difference is more pronounced the lower the value of the flow of steam injection

Effects of Enhanced Oil Recovery on Production Engineers, Elm Coulee Field, Bakken Reservoir, Richland County, Montana

This presentation describes research at Montana Tech to improve oil recovery rates in the Elm Coulee Oil Field in the Bakken Reservoir, Richmond County, Montana. The slides display current recovery rate predictions, enhanced oil recovery methods, reservoir model building and history matching strategies. Recommended development strategies include implementing hydrocarbon gas injection operations to improve current oil recovery rates by more than 75%. The impact of increased production on Production Engineers is also described. The Principal Investigators include John Evans, Leo Heath, David Reichhardt and Burt Todd in the Petroleum Engineering Department.

An anti-biodegradable hydrophobic sulfonate-based acrylamide copolymer containing 2,4-dichlorophenoxy for enhanced oil recovery

We report here a novel anti-biodegradable hydrophobic acrylamide copolymer that was prepared from acrylamide, acrylic acid, sodium 3-(allyloxy)-2-hydroxypropane-1-sulfonate and N-allyl-2-(2,4-dichlorophenoxy) acetamide using the 2,2'-azobis(2-methylpropionamide) dihydrochloride initiation system. Subsequently, the copolymer was characterized by FT-IR, 1H NMR, TG-DTG and water-solubility. And the biodegradability test indicated that the copolymer was not deemed to be readily biodegradable via a closed bottle test established by the Organization for Economic Co-operation and Development (OECD 301 D). Meanwhile the copolymer could significantly enhance the viscosity of the aqueous solution in comparison with partially hydrolyzed polyacrylamide. A viscosity retention of 51.9% indicated the result of a dramatic improvement of temperature tolerance. And then the excellent salt resistance, shear resistance, viscoelasticity, long-term stability of the copolymer could be obtained, which provides a good theoretical foundation for the application in enhanced oil recovery. In addition, this copolymer exerted stronger mobility control ability with a resistance factor of 22.1 and a residual resistance factor of 5.0, and superior ability for enhanced oil recovery of 12.9%. Hence, the copolymer has potential application for enhanced oil recovery in high-temperature and high-salinity reservoirs.

Demulsification of emulsions exploited by enhanced oil recovery system

Experimental data are presented to show the influence of the enhanced oil recovery system's components, alkali, surfactant, and polymer, on the demulsification and light transmittance of the water separated from the emulsions. Among which, the effects of surfactants, polyoxyethylene (10) alkylphenol ether (OP-10) and sodium petroleum sulfonate (CY-1) on emulsion stability, are the strongest of any component, the effects of polymer, hydrolytic polyacrylamide (HPAM) 3530S, on emulsion stability are the weakest. This research also suggests a possible emulsion minimization approach, which could be implemented in refineries utilizing microwave radiation. Compared with conventional heating, microwave radiation can effectively enhance the demulsification rate by an order of magnitude and increase the light transmittance of the water separated from the emulsions. The demulsification efficiency may reach 100% in a very short. time under microwave radiation.

Ecological niche modeling and principal component analysis of Krameria Loefl. (Krameriaceae)

Krameria plants are found in arid regions of the Americas and present a floral system that attracts oil-collecting bees. Niche modeling and multivariate tools were applied to examine ecological and geographical aspects of the 18 species of this genus, using occurrence data obtained from herbaria and literature. Niche modeling showed the potential areas of occurrence for each species and the analysis of climatic variables suggested that North American species occur mostly in deserted or xeric ecoregions with monthly precipitation below 140 mm and large temperature ranges. South American species are mainly found in deserted ecoregions and subtropical savannas where monthly precipitation often exceeds 150 mm and temperature ranges are smaller. Principal Component Analysis (PCA) performed with values of temperature and precipitation showed that the distribution limits of Krameria species are primarily associated with maximum and minimum temperatures. Modeling of Krameria species proved to be a useful tool for analyzing the influence of the ecological niche variables in the geographical distribution of species, providing new information to guide future investigations. (C) 2011 Elsevier Ltd. All rights reserved.

Evaluation of the accuracy of an impact load cell using lumped parameter modeling and analysis

The objective of the current study is to evaluate the fidelity of load cell reading during impact testing in a drop-weight impactor using lumped parameter modeling. For the most common configuration of a moving impactor-load cell system in which dynamic load is transferred from the impactor head to the load cell, a quantitative assessment is made of the possible discrepancy that can result in load cell response. A 3-DOF (degrees-of-freedom) LPM (lumped parameter model) is considered to represent a given impact testing set-up. In this model, a test specimen in the form of a steel hat section similar to front rails of cars is represented by a nonlinear spring while the load cell is assumed to behave in a linear manner due to its high stiffness. Assuming a given load-displacement response obtained in an actual test as the true behavior of the specimen, the numerical solution of the governing differential equations following an implicit time integration scheme is shown to yield an excellent reproduction of the mechanical behavior of the specimen thereby confirming the accuracy of the numerical approach. The spring representing the load cell, however,predicts a response that qualitatively matches the assumed load-displacement response of the test specimen with a perceptibly lower magnitude of load.

Modeling and simulating a mathematical tool for multi-robot pattern transformation

The work reported in this paper is motivated by the need to investigate general methods for pattern transformation. A formal definition for pattern transformation is provided and four special cases namely, elementary and geometric transformation based on repositioning all and some agents in the pattern are introduced. The need for a mathematical tool and simulations for visualizing the behavior of a transformation method is highlighted. A mathematical method based on the Moebius transformation is proposed. The transformation method involves discretization of events for planning paths of individual robots in a pattern. Simulations on a particle physics simulator are used to validate the feasibility of the proposed method.

Modeling and simulating a mathematical tool for multi-robot pattern transformation

The work reported in this paper is motivated by the need to investigate general methods for pattern transformation. A formal definition for pattern transformation is provided and four special cases namely, elementary and geometric transformation based on repositioning all and some agents in the pattern are introduced. The need for a mathematical tool and simulations for visualizing the behavior of a transformation method is highlighted. A mathematical method based on the Moebius transformation is proposed. The transformation method involves discretization of events for planning paths of individual robots in a pattern. Simulations on a particle physics simulator are used to validate the feasibility of the proposed method.

Open Circuit Interaction of Formic Acid with Oxidized Pt Surfaces: Experiments, Modeling, and Simulations

We report in this work the study of the interaction between formic acid and an oxidized platinum surface under open circuit conditions. The investigation was carried out with the aid of in situ infrared spectroscopy, and results analyzed in terms of a mathematical model and numerical simulations. It has been found that during the first seconds of the interaction a small amount of CO(2) is produced and absolutely no adsorbed CO was observed. A sudden drop in potential then follows, which is accompanied by a steep increase first of CO(2) production and then by adsorbed CO. The steep transient was rationalized in terms of an autocatalytic production of free platinum sites which enhances the overall rate of reaction. Modeling and simulation showed nearly quantitative agreement with the experimental observations and provided further insight into some experimentally inaccessible variables such as surface free sites. Finally, based on the understanding provided from the combined experimental and theoretical approach, we discuss the general aspects influencing the open circuit transient.

Feature-oriented regional modeling and simulations (FORMS) for the western South Atlantic: Southeastern Brazil region

The multi-scale synoptic circulation system in the southeastern Brazil (SEBRA) region is presented using a feature-oriented approach. Prevalent synoptic circulation structures, or ""features,"" are identified from previous observational studies. These features include the southward-flowing Brazil Current (BC), the eddies off Cabo Sao Tome (CST - 22 degrees S) and off Cabo Frio (CF - 23 degrees S), and the upwelling region off CF and CST. Their synoptic water-mass (T-S) structures are characterized and parameterized to develop temperature-salinity (T-S) feature models. Following [Gangopadhyay, A., Robinson, A.R., Haley, PJ., Leslie, W.J., Lozano, C.j., Bisagni, J., Yu, Z., 2003. Feature-oriented regional modeling and simulation (forms) in the gulf of maine and georges bank. Cont. Shelf Res. 23 (3-4), 317-353] methodology, a synoptic initialization scheme for feature-oriented regional modeling and simulation (FORMS) of the circulation in this region is then developed. First, the temperature and salinity feature-model profiles are placed on a regional circulation template and objectively analyzed with available background climatology in the deep region. These initialization fields are then used for dynamical simulations via the Princeton Ocean Model (POM). A few first applications of this methodology are presented in this paper. These include the BC meandering, the BC-eddy interaction and the meander-eddy-upwelling system (MEUS) simulations. Preliminary validation results include realistic wave-growth and eddy formation and sustained upwelling. Our future plan includes the application of these feature models with satellite, in-situ data and advanced data-assimilation schemes for nowcasting and forecasting the SEBRA region. (c) 2008 Elsevier Ltd. All rights reserved.

The Boundary Element Method in elastodynamics

As is well known B.E.M. is obtained as a mixture of the integral representation formula of classical elasticity and the discretization philosophy of the finite element method (F.E.M.). The paper presents the application of B.E.M. to elastodynamic problems. Both the transient and steady state solutions are presented as well as some techniques to simplify problems with a free-stress boundary.