7 resultados para Ligand-steered Modeling Method

em DRUM (Digital Repository at the University of Maryland)


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This dissertation presents work done in the design, modeling, and fabrication of magnetically actuated microrobot legs. Novel fabrication processes for manufacturing multi-material compliant mechanisms have been used to fabricate effective legged robots at both the meso and micro scales, where the meso scale refers to the transition between macro and micro scales. This work discusses the development of a novel mesoscale manufacturing process, Laser Cut Elastomer Refill (LaCER), for prototyping millimeter-scale multi-material compliant mechanisms with elastomer hinges. Additionally discussed is an extension of previous work on the development of a microscale manufacturing process for fabricating micrometer-sale multi-material compliant mechanisms with elastomer hinges, with the added contribution of a method for incorporating magnetic materials for mechanism actuation using externally applied fields. As both of the fabrication processes outlined make significant use of highly compliant elastomer hinges, a fast, accurate modeling method for these hinges was desired for mechanism characterization and design. An analytical model was developed for this purpose, making use of the pseudo rigid-body (PRB) model and extending its utility to hinges with significant stretch component, such as those fabricated from elastomer materials. This model includes 3 springs with stiffnesses relating to material stiffness and hinge geometry, with additional correction factors for aspects particular to common multi-material hinge geometry. This model has been verified against a finite element analysis model (FEA), which in turn was matched to experimental data on mesoscale hinges manufactured using LaCER. These modeling methods have additionally been verified against experimental data from microscale hinges manufactured using the Si/elastomer/magnetics MEMS process. The development of several mechanisms is also discussed: including a mesoscale LaCER-fabricated hexapedal millirobot capable of walking at 2.4 body lengths per second; prototyped mesoscale LaCER-fabricated underactuated legs with asymmetrical features for improved performance; 1 centimeter cubed LaCER-fabricated magnetically-actuated hexapods which use the best-performing underactuated leg design to locomote at up to 10.6 body lengths per second; five microfabricated magnetically actuated single-hinge mechanisms; a 14-hinge, 11-link microfabricated gripper mechanism; a microfabricated robot leg mechansim demonstrated clearing a step height of 100 micrometers; and a 4 mm x 4 mm x 5 mm, 25 mg microfabricated magnetically-actuated hexapod, demonstrated walking at up to 2.25 body lengths per second.

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Hydroxyl radical (OH) is the primary oxidant in the troposphere, initiating the removal of numerous atmospheric species including greenhouse gases, pollutants that are detrimental to human health, and ozone-depleting substances. Because of the complexity of OH chemistry, models vary widely in their OH chemistry schemes and resulting methane (CH4) lifetimes. The current state of knowledge concerning global OH abundances is often contradictory. This body of work encompasses three projects that investigate tropospheric OH from a modeling perspective, with the goal of improving the tropospheric community’s knowledge of the atmospheric lifetime of CH4. First, measurements taken during the airborne CONvective TRansport of Active Species in the Tropics (CONTRAST) field campaign are used to evaluate OH in global models. A box model constrained to measured variables is utilized to infer concentrations of OH along the flight track. Results are used to evaluate global model performance, suggest against the existence of a proposed “OH Hole” in the tropical Western Pacific, and investigate implications of high O3/low H2O filaments on chemical transport to the stratosphere. While methyl chloroform-based estimates of global mean OH suggest that models are overestimating OH, we report evidence that these models are actually underestimating OH in the tropical Western Pacific. The second project examines OH within global models to diagnose differences in CH4 lifetime. I developed an approach to quantify the roles of OH precursor field differences (O3, H2O, CO, NOx, etc.) using a neural network method. This technique enables us to approximate the change in CH4 lifetime resulting from variations in individual precursor fields. The dominant factors driving CH4 lifetime differences between models are O3, CO, and J(O3-O1D). My third project evaluates the effect of climate change on global fields of OH using an empirical model. Observations of H2O and O3 from satellite instruments are combined with a simulation of tropical expansion to derive changes in global mean OH over the past 25 years. We find that increasing H2O and increasing width of the tropics tend to increase global mean OH, countering the increasing CH4 sink and resulting in well-buffered global tropospheric OH concentrations.

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Travel demand models are important tools used in the analysis of transportation plans, projects, and policies. The modeling results are useful for transportation planners making transportation decisions and for policy makers developing transportation policies. Defining the level of detail (i.e., the number of roads) of the transport network in consistency with the travel demand model’s zone system is crucial to the accuracy of modeling results. However, travel demand modelers have not had tools to determine how much detail is needed in a transport network for a travel demand model. This dissertation seeks to fill this knowledge gap by (1) providing methodology to define an appropriate level of detail for a transport network in a given travel demand model; (2) implementing this methodology in a travel demand model in the Baltimore area; and (3) identifying how this methodology improves the modeling accuracy. All analyses identify the spatial resolution of the transport network has great impacts on the modeling results. For example, when compared to the observed traffic data, a very detailed network underestimates traffic congestion in the Baltimore area, while a network developed by this dissertation provides a more accurate modeling result of the traffic conditions. Through the evaluation of the impacts a new transportation project has on both networks, the differences in their analysis results point out the importance of having an appropriate level of network detail for making improved planning decisions. The results corroborate a suggested guideline concerning the development of a transport network in consistency with the travel demand model’s zone system. To conclude this dissertation, limitations are identified in data sources and methodology, based on which a plan of future studies is laid out.

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Two-phase flow heat exchangers have been shown to have very high efficiencies, but the lack of a dependable model and data precludes them from use in many cases. Herein a new method for the measurement of local convective heat transfer coefficients from the outside of a heat transferring wall has been developed, which results in accurate local measurements of heat flux during two-phase flow. This novel technique uses a chevron-pattern corrugated plate heat exchanger consisting of a specially machined Calcium Fluoride plate and the refrigerant HFE7100, with heat flux values up to 1 W cm-2 and flow rates up to 300 kg m-2s-1. As Calcium Fluoride is largely transparent to infra-red radiation, the measurement of the surface temperature of PHE that is in direct contact with the liquid is accomplished through use of a mid-range (3.0-5.1 µm) infra-red camera. The objective of this study is to develop, validate, and use a unique infrared thermometry method to quantify the heat transfer characteristics of flow boiling within different Plate Heat Exchanger geometries. This new method allows high spatial and temporal resolution measurements. Furthermore quasi-local pressure measurements enable us to characterize the performance of each geometry. Validation of this technique will be demonstrated by comparison to accepted single and two-phase data. The results can be used to come up with new heat transfer correlations and optimization tools for heat exchanger designers. The scientific contribution of this thesis is, to give PHE developers further tools to allow them to identify the heat transfer and pressure drop performance of any corrugated plate pattern directly without the need to account for typical error sources due to inlet and outlet distribution systems. Furthermore, the designers will now gain information on the local heat transfer distribution within one plate heat exchanger cell which will help to choose the correct corrugation geometry for a given task.

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The goal of this study is to provide a framework for future researchers to understand and use the FARSITE wildfire-forecasting model with data assimilation. Current wildfire models lack the ability to provide accurate prediction of fire front position faster than real-time. When FARSITE is coupled with a recursive ensemble filter, the data assimilation forecast method improves. The scope includes an explanation of the standalone FARSITE application, technical details on FARSITE integration with a parallel program coupler called OpenPALM, and a model demonstration of the FARSITE-Ensemble Kalman Filter software using the FireFlux I experiment by Craig Clements. The results show that the fire front forecast is improved with the proposed data-driven methodology than with the standalone FARSITE model.

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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.

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The service of a critical infrastructure, such as a municipal wastewater treatment plant (MWWTP), is taken for granted until a flood or another low frequency, high consequence crisis brings its fragility to attention. The unique aspects of the MWWTP call for a method to quantify the flood stage-duration-frequency relationship. By developing a bivariate joint distribution model of flood stage and duration, this study adds a second dimension, time, into flood risk studies. A new parameter, inter-event time, is developed to further illustrate the effect of event separation on the frequency assessment. The method is tested on riverine, estuary and tidal sites in the Mid-Atlantic region. Equipment damage functions are characterized by linear and step damage models. The Expected Annual Damage (EAD) of the underground equipment is further estimated by the parametric joint distribution model, which is a function of both flood stage and duration, demonstrating the application of the bivariate model in risk assessment. Flood likelihood may alter due to climate change. A sensitivity analysis method is developed to assess future flood risk by estimating flood frequency under conditions of higher sea level and stream flow response to increased precipitation intensity. Scenarios based on steady and unsteady flow analysis are generated for current climate, future climate within this century, and future climate beyond this century, consistent with the WWTP planning horizons. The spatial extent of flood risk is visualized by inundation mapping and GIS-Assisted Risk Register (GARR). This research will help the stakeholders of the critical infrastructure be aware of the flood risk, vulnerability, and the inherent uncertainty.