Modern Computational Chemistry Methods for Prediction of Ground- and Excited-State Properties in Open-Shell Systems

The main goal of the research presented in this work is to provide some important insights about computational modeling of open-shell species. Such projects are: the investigation of the size-extensivity error in Equation-of-Motion Coupled Cluster methods, the analysis of the Long-Range corrected scheme in predicting UV-Vis spectra of Cu(II) complexes with the 4-imidazole acetate and its ethylated derivative, and the exploration of the importance of choosing a proper basis set for the description of systems such as the lithium monoxide anion. The most significant findings of this research are: (i) The contribution of the left operator to the size-extensivity error of the CR-EOMCC(2,3) approach, (ii) The cause of d-d shifts when varying the range-separation parameter and the amount of the exact exchange arising from the imbalanced treatment of localized vs. delocalized orbitals via the "tuned" CAM-B3LYP* functional, (iii) The proper acidity trend of the first-row hydrides and their lithiated analogs that may be reversed if the basis sets are not correctly selected.

AUTONOMOUS POWER DISTRIBUTION SYSTEMS

Using robotic systems for many missions that require power distribution can decrease the need for human intervention in such missions significantly. For accomplishing this capability a robotic system capable of autonomous navigation, power systems adaptation, and establishing physical connection needs to be developed. This thesis presents developed path planning and navigation algorithms for an autonomous ground power distribution system. In this work, a survey on existing path planning methods along with two developed algorithms by author is presented. One of these algorithms is a simple path planner suitable for implementation on lab-size platforms. A navigation hierarchy is developed for experimental validation of the path planner and proof of concept for autonomous ground power distribution system in lab environment. The second algorithm is a robust path planner developed for real-size implementation based on lessons learned from lab-size experiments. The simulation results illustrates that the algorithm is efficient and reliable in unknown environments. Future plans for developing intelligent power electronics and integrating them with robotic systems is presented. The ultimate goal is to create a power distribution system capable of regulating power flow at a desired voltage and frequency adaptable to load demands.

WATER USE AND SYSTEM RELIABILITY UNDER DIESELGENERATOR AND SOLAR PHOTOVOLTAIC POWERED PUMPING SYSTEMS: A CASE STUDY OF SOLLA TOGO

Access to improved potable water sources is recognized as one of the key factors in improving health and alleviating global poverty. In recently years, substantial investments have been made internationally in potable water infrastructure projects, allowing 2.3 billion people to gain access to potable water from 1990-2012. One such project was planned and installed in Solla, Togo, a rural village in the northern part of the country, from 2010-2012. Ethnographic studies revealed that, while the community has access to potable water, an estimated 45% of the village’s 1500 residents still rely on unprotected sources for drinking and cooking. Additionally, inequality in system use based on income level was revealed, with the higher income groups accessing the system more regularly than lower income groups. Cost, as well as the availability of cheaper sources, was identified as the main deterrent from using the new water distribution system. A new water-pricing scheme is investigated here with the intention of making the system accessible to a greater percentage of the population. Since 2012, a village-level water committee has been responsible for operations and maintenance (O&M), fulfilling the community management model that is recommended by many development theorists in order to create sustainable projects. The water committee received post-construction support, mostly in the form of technical support during system breakdowns, from the Togolese Ministry of Water and Sanitation (MWSVH). While this support has been valuable in maintaining a functional water supply system in Solla, the water committee still has managerial challenges, particularly with billing and fee collection. As a result, the water committee has only received 2% - 25% of the fees owed at each private connection and public tap stand, making their finances vulnerable when future repairs and capital replacements are necessary. A new management structure is proposed by the MWSVH that will pay utilities workers a wage and will hire an accountant in order to improve the local management and increase revenue. This proposal is analyzed under the new water pricing schemes that are presented. Initially, the rural water supply system was powered by a diesel-generator, but in 2013, a solar photo-voltaic power supply was installed. The new system proved a fiscal improvement for the village water committee, since it drastically reduced their annual O&M costs. However, the new system pumps a smaller volume of water on a daily basis and did not meet the community’s water needs during the dry season of 2014. A hydraulic network model was developed to investigate the system’s reliability under diesel-generator (DGPS) and solar photovoltaic (PVPS) power supplies. Additionally, a new system layout is proposed for the PVPS that allows pumping directly into the distribution line, circumventing the high head associated with pumping solely to the storage tank. It was determined that this new layout would allow for a greater volume of water to be provided to the demand points over the course of a day, meeting a greater fraction of the demand than with the current layout.

IMPACT OF PLUG-IN ELECTRIC VEHICLES AND WIND GENERATORS ON HARMONIC DISTORTION OF ELECTRIC DISTRIBUTION SYSTEMS

Harmonic distortion on voltages and currents increases with the increased penetration of Plug-in Electric Vehicle (PEV) loads in distribution systems. Wind Generators (WGs), which are source of harmonic currents, have some common harmonic profiles with PEVs. Thus, WGs can be utilized in careful ways to subside the effect of PEVs on harmonic distortion. This work studies the impact of PEVs on harmonic distortions and integration of WGs to reduce it. A decoupled harmonic three-phase unbalanced distribution system model is developed in OpenDSS, where PEVs and WGs are represented by harmonic current loads and sources respectively. The developed model is first used to solve harmonic power flow on IEEE 34-bus distribution system with low, moderate, and high penetration of PEVs, and its impact on current/voltage Total Harmonic Distortions (THDs) is studied. This study shows that the voltage and current THDs could be increased upto 9.5% and 50% respectively, in case of distribution systems with high PEV penetration and these THD values are significantly larger than the limits prescribed by the IEEE standards. Next, carefully sized WGs are selected at different locations in the 34-bus distribution system to demonstrate reduction in the current/voltage THDs. In this work, a framework is also developed to find optimal size of WGs to reduce THDs below prescribed operational limits in distribution circuits with PEV loads. The optimization framework is implemented in MATLAB using Genetic Algorithm, which is interfaced with the harmonic power flow model developed in OpenDSS. The developed framework is used to find optimal size of WGs on the 34-bus distribution system with low, moderate, and high penetration of PEVs, with an objective to reduce voltage/current THD deviations throughout the distribution circuits. With the optimal size of WGs in distribution systems with PEV loads, the current and voltage THDs are reduced below 5% and 7% respectively, which are within the limits prescribed by IEEE.

A COMPARATIVE STUDY AND EVALUATION OF COLLABORATIVE RECOMMENDATION SYSTEMS

Consumers currently enjoy a surplus of goods (books, videos, music, or other items) available to purchase. While this surplus often allows a consumer to find a product tailored to their preferences or needs, the volume of items available may require considerable time or effort on the part of the user to find the most relevant item. Recommendation systems have become a common part of many online business that supply users books, videos, music, or other items to consumers. These systems attempt to provide assistance to consumers in finding the items that fit their preferences. This report presents an overview of recommendation systems. We will also briefly explore the history of recommendation systems and the large boost that was given to research in this field due to the Netflix Challenge. The classical methods for collaborative recommendation systems are reviewed and implemented, and an examination is performed contrasting the complexity and performance among the various models. Finally, current challenges and approaches are discussed.

DIFFUSE-INTERFACE FIELD APPROACH TO MODELING SELF-ASSEMBLY OF HETEROGENEOUS COLLOIDAL SYSTEMS AND RELATED DIPOLE-DIPOLE INTERACTION PHENOMENA

Colloid self-assembly under external control is a new route to fabrication of advanced materials with novel microstructures and appealing functionalities. The kinetic processes of colloidal self-assembly have attracted great interests also because they are similar to many atomic level kinetic processes of materials. In the past decades, rapid technological progresses have been achieved on producing shape-anisotropic, patchy, core-shell structured particles and particles with electric/magnetic charges/dipoles, which greatly enriched the self-assembled structures. Multi-phase carrier liquids offer new route to controlling colloidal self-assembly. Therefore, heterogeneity is the essential characteristics of colloid system, while so far there still lacks a model that is able to efficiently incorporate these possible heterogeneities. This thesis is mainly devoted to development of a model and computational study on the complex colloid system through a diffuse-interface field approach (DIFA), recently developed by Wang et al. This meso-scale model is able to describe arbitrary particle shape and arbitrary charge/dipole distribution on the surface or body of particles. Within the framework of DIFA, a Gibbs-Duhem-type formula is introduced to treat Laplace pressure in multi-liquid-phase colloidal system and it obeys Young-Laplace equation. The model is thus capable to quantitatively study important capillarity related phenomena. Extensive computer simulations are performed to study the fundamental behavior of heterogeneous colloidal system. The role of Laplace pressure is revealed in determining the mechanical equilibrium of shape-anisotropic particles at fluid interfaces. In particular, it is found that the Laplace pressure plays a critical role in maintaining the stability of capillary bridges between close particles, which sheds light on a novel route to in situ firming compact but fragile colloidal microstructures via capillary bridges. Simulation results also show that competition between like-charge repulsion, dipole-dipole interaction and Brownian motion dictates the degree of aggregation of heterogeneously charged particles. Assembly and alignment of particles with magnetic dipoles under external field is studied. Finally, extended studies on the role of dipole-dipole interaction are performed for ferromagnetic and ferroelectric domain phenomena. The results reveal that the internal field generated by dipoles competes with external field to determine the dipole-domain evolution in ferroic materials.

IMPROVEMENTS IN SUSTAINABILITY OF GRAVITY-FED WATER SYSTEMS IN THE COMARCA NGÄBE-BUGLÉ, PANAMA: SPRING CAPTURES AND CIRCUIT RIDER MODEL

Gravity-flow aqueducts are used to bring clean water from mountain springs in the Comarca Ngäbe-Buglé, Panama, to the homes of the indigenous people who reside there. Spring captures enclose a spring to direct the flow of water into the transmission line. Seepage contact springs are most common, with water appearing above either hard basalt bedrock or a dense clay layer. Spring flows vary dramatically during wet and dry seasons, and discharge points of springs can shift, sometimes enough to impact the capture structure and its ability to properly collect all of the available water. Traditionally, spring captures are concrete boxes. The spring boxes observed by the author were dilapidated or out of alignment with the spring itself, only capturing part of the discharge. An improved design approach was developed that mimics the terrain surrounding the spring source to address these issues. Over the course of a year, three different spring sites were evaluated, and spring captures were designed and constructed based on the new approach. Spring flow data from each case study demonstrate increased flow capture in the improved structures. Rural water systems, including spring captures, can be sustainably maintained by the Circuit Rider model, a technical support system in which technical assistance is provided for the operation of the water systems. During 2012-2013, the author worked as a Circuit Rider and facilitated a water system improvement project while exploring methods of community empowerment to increase the capacity for system maintenance. Based on these experiences, recommendations are provided to expand the Circuit Rider model in the Comarca Ngäbe-Buglé under the Panamanian Ministry of Health’s Water and Sanitation Project (PASAP)

Development and Verification of Control and Protection Strategies in Hybrid AC/DC Power Systems for Smart Grid Applications

Modern power networks incorporate communications and information technology infrastructure into the electrical power system to create a smart grid in terms of control and operation. The smart grid enables real-time communication and control between consumers and utility companies allowing suppliers to optimize energy usage based on price preference and system technical issues. The smart grid design aims to provide overall power system monitoring, create protection and control strategies to maintain system performance, stability and security. This dissertation contributed to the development of a unique and novel smart grid test-bed laboratory with integrated monitoring, protection and control systems. This test-bed was used as a platform to test the smart grid operational ideas developed here. The implementation of this system in the real-time software creates an environment for studying, implementing and verifying novel control and protection schemes developed in this dissertation. Phasor measurement techniques were developed using the available Data Acquisition (DAQ) devices in order to monitor all points in the power system in real time. This provides a practical view of system parameter changes, system abnormal conditions and its stability and security information system. These developments provide valuable measurements for technical power system operators in the energy control centers. Phasor Measurement technology is an excellent solution for improving system planning, operation and energy trading in addition to enabling advanced applications in Wide Area Monitoring, Protection and Control (WAMPAC). Moreover, a virtual protection system was developed and implemented in the smart grid laboratory with integrated functionality for wide area applications. Experiments and procedures were developed in the system in order to detect the system abnormal conditions and apply proper remedies to heal the system. A design for DC microgrid was developed to integrate it to the AC system with appropriate control capability. This system represents realistic hybrid AC/DC microgrids connectivity to the AC side to study the use of such architecture in system operation to help remedy system abnormal conditions. In addition, this dissertation explored the challenges and feasibility of the implementation of real-time system analysis features in order to monitor the system security and stability measures. These indices are measured experimentally during the operation of the developed hybrid AC/DC microgrids. Furthermore, a real-time optimal power flow system was implemented to optimally manage the power sharing between AC generators and DC side resources. A study relating to real-time energy management algorithm in hybrid microgrids was performed to evaluate the effects of using energy storage resources and their use in mitigating heavy load impacts on system stability and operational security.

Design Optimization of Modern Machine-drive Systems for Maximum Fault Tolerant and Optimal Operation

Modern electric machine drives, particularly three phase permanent magnet machine drive systems represent an indispensable part of high power density products. Such products include; hybrid electric vehicles, large propulsion systems, and automation products. Reliability and cost of these products are directly related to the reliability and cost of these systems. The compatibility of the electric machine and its drive system for optimal cost and operation has been a large challenge in industrial applications. The main objective of this dissertation is to find a design and control scheme for the best compromise between the reliability and optimality of the electric machine-drive system. The effort presented here is motivated by the need to find new techniques to connect the design and control of electric machines and drive systems. A highly accurate and computationally efficient modeling process was developed to monitor the magnetic, thermal, and electrical aspects of the electric machine in its operational environments. The modeling process was also utilized in the design process in form finite element based optimization process. It was also used in hardware in the loop finite element based optimization process. The modeling process was later employed in the design of a very accurate and highly efficient physics-based customized observers that are required for the fault diagnosis as well the sensorless rotor position estimation. Two test setups with different ratings and topologies were numerically and experimentally tested to verify the effectiveness of the proposed techniques. The modeling process was also employed in the real-time demagnetization control of the machine. Various real-time scenarios were successfully verified. It was shown that this process gives the potential to optimally redefine the assumptions in sizing the permanent magnets of the machine and DC bus voltage of the drive for the worst operating conditions. The mathematical development and stability criteria of the physics-based modeling of the machine, design optimization, and the physics-based fault diagnosis and the physics-based sensorless technique are described in detail. To investigate the performance of the developed design test-bed, software and hardware setups were constructed first. Several topologies of the permanent magnet machine were optimized inside the optimization test-bed. To investigate the performance of the developed sensorless control, a test-bed including a 0.25 (kW) surface mounted permanent magnet synchronous machine example was created. The verification of the proposed technique in a range from medium to very low speed, effectively show the intelligent design capability of the proposed system. Additionally, to investigate the performance of the developed fault diagnosis system, a test-bed including a 0.8 (kW) surface mounted permanent magnet synchronous machine example with trapezoidal back electromotive force was created. The results verify the use of the proposed technique under dynamic eccentricity, DC bus voltage variations, and harmonic loading condition make the system an ideal case for propulsion systems.

Sustainability Evaluation of Green Building Certification Systems

The attention on green building is driven by the desire to reduce a building’s running cost over its entire life cycle. However, with the use of sustainable technologies and more environmentally friendly products in the building sector, the construction industry contributes significantly to sustainable actions of our society. Different certification systems have entered the market with the aim to measure a building’s sustainability. However, each system uses its own set of criteria for the purpose of rating. The primary goal of this study is to identify a comprehensive set of criteria for the measurement of building sustainability, and therefore to facilitate the comparison of existing rating methods. The collection and analysis of the criteria, identified through a comprehensive literature review, has led to the establishment of two additional categories besides the 3 pillars of sustainability. The comparative analyses presented in this thesis reveal strengths and weaknesses of the chosen green building certification systems - LEED, BREEAM, and DGNB.

Approaches to Provisioning Network Topology of Virtual Machines in Cloud Systems

The current infrastructure as a service (IaaS) cloud systems, allow users to load their own virtual machines. However, most of these systems do not provide users with an automatic mechanism to load a network topology of virtual machines. In order to specify and implement the network topology, we use software switches and routers as network elements. Before running a group of virtual machines, the user needs to set up the system once to specify a network topology of virtual machines. Then, given the user’s request for running a specific topology, our system loads the appropriate virtual machines (VMs) and also runs separated VMs as software switches and routers. Furthermore, we have developed a manager that handles physical hardware failure situations. This system has been designed in order to allow users to use the system without knowing all the internal technical details.

Hydro-Physical Characterization of Media Used in Agricultural Systems to Develop the Best Management Practices for operation of an Environmentally Sustainable Agricultural Enterprise

Florida is the second leading horticulture state in the United States with a total annual industry sale of over $12 Billion. Due to its competitive nature, agricultural plant production represents an extremely intensive practice with large amounts of water and fertilizer usage. Agrochemical and water management are vital for efficient functioning of any agricultural enterprise, and the subsequent nutrient loading from such agricultural practices has been a concern for environmentalists. A thorough understanding of the agrochemical and the soil amendments used in these agricultural systems is of special interest as contamination of soils can cause surface and groundwater pollution leading to ecosystem toxicity. The presence of fragile ecosystems such as the Everglades, Biscayne Bay and Big Cypress near enterprises that use such agricultural systems makes the whole issue even more imminent. Although significant research has been conducted with soils and soil mix, there is no acceptable method for determining the hydraulic properties of mixtures that have been subjected to organic and inorganic soil amendments. Hydro-physical characterization of such mixtures can facilitate the understanding of water retention and permeation characteristics of the commonly used mix which can further allow modeling of soil water interactions. The objective of this study was to characterize some of the locally and commercially available plant growth mixtures for their hydro-physical properties and develop mathematical models to correlate these acquired basic properties to the hydraulic conductivity of the mixture. The objective was also to model the response patterns of soil amendments present in those mixtures to different water and fertilizer use scenarios using the characterized hydro-physical properties with the help of Everglades-Agro-Hydrology Model. The presence of organic amendments helps the mixtures retain more water while the inorganic amendments tend to adsorb more nutrients due to their high surface area. The results of these types of characterization can provide a scientific basis for understanding the non-point source water pollution from horticulture production systems and assist in the development of the best management practices for the operation of environmentally sustainable agricultural enterprise

Development of Physics-based Models and Design Optimization of Power Electronic Conversion Systems

The main objective for physics based modeling of the power converter components is to design the whole converter with respect to physical and operational constraints. Therefore, all the elements and components of the energy conversion system are modeled numerically and combined together to achieve the whole system behavioral model. Previously proposed high frequency (HF) models of power converters are based on circuit models that are only related to the parasitic inner parameters of the power devices and the connections between the components. This dissertation aims to obtain appropriate physics-based models for power conversion systems, which not only can represent the steady state behavior of the components, but also can predict their high frequency characteristics. The developed physics-based model would represent the physical device with a high level of accuracy in predicting its operating condition. The proposed physics-based model enables us to accurately develop components such as; effective EMI filters, switching algorithms and circuit topologies [7]. One of the applications of the developed modeling technique is design of new sets of topologies for high-frequency, high efficiency converters for variable speed drives. The main advantage of the modeling method, presented in this dissertation, is the practical design of an inverter for high power applications with the ability to overcome the blocking voltage limitations of available power semiconductor devices. Another advantage is selection of the best matching topology with inherent reduction of switching losses which can be utilized to improve the overall efficiency. The physics-based modeling approach, in this dissertation, makes it possible to design any power electronic conversion system to meet electromagnetic standards and design constraints. This includes physical characteristics such as; decreasing the size and weight of the package, optimized interactions with the neighboring components and higher power density. In addition, the electromagnetic behaviors and signatures can be evaluated including the study of conducted and radiated EMI interactions in addition to the design of attenuation measures and enclosures.

Does Landscape Context Affect Habitat Value? The Importance of Seascape Ecology in Back-reef Systems

Seascape ecology provides a useful framework from which to understand the processes governing spatial variability in ecological patterns. Seascape context, or the composition and pattern of habitat surrounding a focal patch, has the potential to impact resource availability, predator-prey interactions, and connectivity with other habitats. For my dissertation research, I combined a variety of approaches to examine how habitat quality for fishes is influenced by a diverse range of seascape factors in sub-tropical, back-reef ecosystems. In the first part of my dissertation, I examined how seascape context can affect reef fish communities on an experimental array of artificial reefs created in various seascape contexts in Abaco, Bahamas. I found that the amount of seagrass at large spatial scales was an important predictor of community assembly on these reefs. Additionally, seascape context had differing effects on various aspects of habitat quality for the most common reef species, White grunt Haemulon plumierii. The amount of seagrass at large spatial scales had positive effects on fish abundance and secondary production, but not on metrics of condition and growth. The second part of my dissertation focused on how foraging conditions for fish varied across a linear seascape gradient in the Loxahatchee River estuary in Florida, USA. Gray snapper, Lutjanus griseus, traded food quality for quantity along this estuarine gradient, maintaining similar growth rates and condition among sites. Additional work focused on identifying major energy flow pathways to two consumers in oyster-reef food webs in the Loxahatchee. Algal and microphytobenthos resource pools supported most of the production to these consumers, and body size for one of the consumers mediated food web linkages with surrounding mangrove habitats. All of these studies examined a different facet of the importance of seascape context in governing ecological processes occurring in focal habitats and underscore the role of connectivity among habitats in back-reef systems. The results suggest that management approaches consider the surrounding seascape when prioritizing areas for conservation or attempting to understand the impacts of seascape change on focal habitat patches. For this reason, spatially-based management approaches are recommended to most effectively manage back-reef systems.

Experimental and analytical methodologies for predicting peak loads on building envelopes and roofing systems

The performance of building envelopes and roofing systems significantly depends on accurate knowledge of wind loads and the response of envelope components under realistic wind conditions. Wind tunnel testing is a well-established practice to determine wind loads on structures. For small structures much larger model scales are needed than for large structures, to maintain modeling accuracy and minimize Reynolds number effects. In these circumstances the ability to obtain a large enough turbulence integral scale is usually compromised by the limited dimensions of the wind tunnel meaning that it is not possible to simulate the low frequency end of the turbulence spectrum. Such flows are called flows with Partial Turbulence Simulation.^ In this dissertation, the test procedure and scaling requirements for tests in partial turbulence simulation are discussed. A theoretical method is proposed for including the effects of low-frequency turbulences in the post-test analysis. In this theory the turbulence spectrum is divided into two distinct statistical processes, one at high frequencies which can be simulated in the wind tunnel, and one at low frequencies which can be treated in a quasi-steady manner. The joint probability of load resulting from the two processes is derived from which full-scale equivalent peak pressure coefficients can be obtained. The efficacy of the method is proved by comparing predicted data derived from tests on large-scale models of the Silsoe Cube and Texas-Tech University buildings in Wall of Wind facility at Florida International University with the available full-scale data.^ For multi-layer building envelopes such as rain-screen walls, roof pavers, and vented energy efficient walls not only peak wind loads but also their spatial gradients are important. Wind permeable roof claddings like roof pavers are not well dealt with in many existing building codes and standards. Large-scale experiments were carried out to investigate the wind loading on concrete pavers including wind blow-off tests and pressure measurements. Simplified guidelines were developed for design of loose-laid roof pavers against wind uplift. The guidelines are formatted so that use can be made of the existing information in codes and standards such as ASCE 7-10 on pressure coefficients on components and cladding.^