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Title: A global modeling framework for plasma kinetics : development and applications
Creator: Parsey, Guy Morland
Date: 2017
Collection: Electronic Theses & Dissertations
Description: The modern study of plasmas, and applications thereof, has developed synchronously with com-puter capabilities since the mid-1950s. Complexities inherent to these charged-particle, many-body, systems have resulted in the development of multiple simulation methods (particle-in-cell,fluid, global modeling, etc.) in order to both explain observed phenomena and predict outcomesof plasma applications. Recognizing that different algorithms are chosen to best address specifictopics of interest, this...
Show moreThe modern study of plasmas, and applications thereof, has developed synchronously with com-puter capabilities since the mid-1950s. Complexities inherent to these charged-particle, many-body, systems have resulted in the development of multiple simulation methods (particle-in-cell,fluid, global modeling, etc.) in order to both explain observed phenomena and predict outcomesof plasma applications. Recognizing that different algorithms are chosen to best address specifictopics of interest, this thesis centers around the development of an open-source global model frame-work for the focused study of non-equilibrium plasma kinetics. After verification and validationof the framework, it was used to study two physical phenomena: plasma-assisted combustion andthe recently proposed optically-pumped rare gas metastable laser.Global models permeate chemistry and plasma science, relying on spatial averaging to focusattention on the dynamics of reaction networks. Defined by a set of species continuity and energyconservation equations, the required data and constructed systems are conceptually similar acrossmost applications, providing a light platform for exploratory and result-search parameter scan-ning. Unfortunately, it is common practice for custom code to be developed for each application-an enormous duplication of effort which negatively affects the quality of the software produced.Presented herein, the Python-based Kinetic Global Modeling framework (KGMf) was designed tosupport all modeling phases: collection and analysis of reaction data, construction of an exportablesystem of model ODEs, and a platform for interactive evaluation and post-processing analysis. Asymbolic ODE system is constructed for interactive manipulation and generation of a Jacobian,both of which are compiled as operation-optimized C-code.Plasma-assisted combustion and ignition (PAC/PAI) embody the modernization of burning fuelby opening up new avenues of control and optimization. With applications ranging from engineefficiency and pollution control to stabilized operation of scramjet technology in hypersonic flows,developing an understanding of the underlying plasma chemistry is of the utmost importance.While the use of equilibrium (thermal) plasmas in the combustion process extends back to the ad-vent of the spark-ignition engine, works from the last few decades have demonstrated fundamentaldifferences between PAC and classical combustion theory. The KGMf is applied to nanosecond-discharge systems in order to analyze the effects of electron energy distribution assumptions onreaction kinetics and highlight the usefulness of 0D modeling in systems defined by coupled andcomplex physics.With fundamentally different principles involved, the concept of optically-pumped rare gasmetastable lasing (RGL) presents a novel opportunity for scalable high-powered lasers by takingadvantage of similarities in the electronic structure of elements while traversing the periodic ta-ble. Building from the proven concept of diode-pumped alkali vapor lasers (DPAL), RGL systemsdemonstrate remarkably similar spectral characteristics without problems associated with heatedcaustic vapors. First introduced in 2012, numerical studies on the latent kinetics remain immature.This work couples an analytic model developed for DPAL with KGMf plasma chemistry to bet-ter understand the interaction of a non-equilibrium plasma with the induced laser processes anddetermine if optical pumping could be avoided through careful discharge selection.
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Title: A multiport approach to modeling and solving large-scale dynamic systems
Creator: Wang, Yanying
Date: 1992
Collection: Electronic Theses & Dissertations

Title: A particle-in-cell method for the simulation of plasmas based on an unconditionally stable wave equation solver
Creator: Wolf, Eric Matthew
Date: 2015
Collection: Electronic Theses & Dissertations
Description: In this dissertation, we present a particle-in-cell method for the simulation of plasmas based on an unconditionally stable solver for the second-order scalar wave equation, that is, a wave equation solver that is not subject to a Courant-Friedrichs-Lewy (CFL) stability restriction, typical of explicit methods, while maintaining a computational cost and code complexity comparable to such explicit solvers. This permits the use of a time step size many times larger than allowed by widely-used...
Show moreIn this dissertation, we present a particle-in-cell method for the simulation of plasmas based on an unconditionally stable solver for the second-order scalar wave equation, that is, a wave equation solver that is not subject to a Courant-Friedrichs-Lewy (CFL) stability restriction, typical of explicit methods, while maintaining a computational cost and code complexity comparable to such explicit solvers. This permits the use of a time step size many times larger than allowed by widely-used explicit methods.
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Title: Advances in metal ion modeling
Creator: Li, Pengfei (Chemist)
Date: 2016
Collection: Electronic Theses & Dissertations
Description: Metal ions play fundamental roles in geochemistry, biochemistry and materials science.With the tremendous increasing power of the computational resources and largelyinventions of the computational tools, computational chemistry became a more and moreimportant tool to study various chemical processes. Force field modeling strategy, whichis built on physical background, offered a fast way to study chemical systems at atomiclevel. It could offer considerable accuracy when combined with the Monte...
Show moreMetal ions play fundamental roles in geochemistry, biochemistry and materials science.With the tremendous increasing power of the computational resources and largelyinventions of the computational tools, computational chemistry became a more and moreimportant tool to study various chemical processes. Force field modeling strategy, whichis built on physical background, offered a fast way to study chemical systems at atomiclevel. It could offer considerable accuracy when combined with the Monte Carlo orMolecular Dynamics simulation protocol. However, there are various metal ions and it isstill challenging to model them using available force field models. Generally there areseveral models available for modeling metal ions using the force field approach such asthe nonbonded model, the bonded model, the cationic dummy atom model, the combinedmodel, and the polarizable models. Our work concentrated on the nonbonded and bondedmodels, which are widely used nowadays. Firstly, we focused on filling in the blanks ofthis field. We proposed a noble gas curve, which was used to describe the relationshipbetween the van der Waals radius and well depth parameters in the 12-6 Lennard-Jonespotential. By using the noble gas curve and multiple target values (the hydration freeenergy, ion-oxygen distance, coordination number values), we have consistentlyparameterized the 12-6 Lennard-Jones nonbonded model for 63 different ions (including11 monovalent cations, 4 monovalent anions, 24 divalent cations, 18 trivalent cations,and 6 tetravalent cations) combined with three widely used water models (TIP3P, SPC/E, and TIP4PEW). Secondly, we found there is limited accuracy of the 12-6 model, whichmakes it hard to simulate different properties simultaneously for ions with formal chargeequal or larger than +2. By considering the physical origins of the 12-6 model, weproposed a new nonbonded model, named the 12-6-4 LJ-type nonbonded model. Wehave systematically parameterized the 12-6-4 model for 55 different ions (including 11monovalent cations, 4 monovalent anions, 16 divalent cations, 18 trivalent cations, and 6tetravalent cations) in the three water models. It was shown that the 12-6-4 model couldreproduce several properties at the same time, showing remarkable improvement over the12-6 model. Meanwhile, through the usage of a proposed combining rule, the 12-6-4model showed excellent transferability to mixed systems. Thirdly, we have developed theMCPB.py program to facilitate building of the bonded model for metal ion containingsystems, which can largely reduce human efforts. Finally, an application case of ametallochaperone - CusF was shown, and based on the simulations we hypothesized anion transfer mechanism.
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Title: Agronomic management of corn using seasonal climate predictions, remote sensing and crop simulation models
Creator: Jha, Prakash Kumar
Date: 2019
Collection: Electronic Theses & Dissertations
Description: Management decisions in corn (Zea mays mays L) production are usually based on specific growth stages. However, because of climate and weather variability, phenological stages vary from season to season across geographic locations. This variability in growth and phenology entails risks and quantifying it will help in managing climate related risks. Crop simulation models can play a significant role in minimizing these risks through designing management strategies; however, they are not always...
Show moreManagement decisions in corn (Zea mays mays L) production are usually based on specific growth stages. However, because of climate and weather variability, phenological stages vary from season to season across geographic locations. This variability in growth and phenology entails risks and quantifying it will help in managing climate related risks. Crop simulation models can play a significant role in minimizing these risks through designing management strategies; however, they are not always accurate. Remote sensing observations and climate predictions can improve the accuracy in managing time bound climate-sensitive decisions at larger spatiotemporal scale. However, there is also a disconnect between climate forecasts and crop models. The unavailability of downscaling tool that can downscale rainfall and temperature forecasts simultaneously make this task more challenging. To address these knowledge gaps, this dissertation consists of three studies focused on interdisciplinary approaches to agronomic management of corn.In the first study, we calibrated and validated genetic coefficients of CERES-Maize using field data from the Michigan corn performance trials. Multiple methods of estimating genetic coefficients GENCALC (Genotype Coefficient Calculator), GLUE (Generalized Likelihood Uncertainty Estimate), and NMCGA (Noisy Monte Carlo Genetic Algorithm) were evaluated and ensembled to estimate more reliable genetic coefficients. The calibrations were done under irrigated conditions and validation under rainfed conditions. The results suggested that ensembled genetic coefficients performed best among all, with d-index of 0.94 and 0.96 in calibration and validation for anthesis and maturity dates, and yield.In the second study, simulated growth stages from the calibrated crop model were used to develop site-specific crop coefficients (kc) using ensembled ET and reference ET from the nearest weather station. ET from multiple models were ensembled and validated with the measured ET from eddy-covariance flux towers for 2010 - 2017. Results suggest that the ensembled ET performed best among all ET models used, with highest d-index of 0.94. Likewise, the performance of the newly derived kc-curve was compared with FAO-kc curve using a soil water balance model. Then, the derived region-specific Kc-curve was used to design irrigation scheduling and results suggest that it performed better than FAO Kc-curve in minimizing the amount irrigation while maintaining a prescribed allowable water stress.The third study used the calibrated crop model to simulate anthesis using downscaled seasonal climate forecasts. The predicted anthesis and downscaled seasonal climate forecasts were used to develop risk analysis model for ear rot disease management in corn. In this study an innovative downscaling tool, called FResamplerPT, was introduced to downscale rainfall and temperature simultaneously. The results suggest that temperature and relative humidity are better predictors (combined) as compared to temperature and rainfall (combined). With this risk analysis model, growers can evaluate and assess the future climatic conditions in the season before planting the crops. The seasonal climate information with the lead-time of 3 months can help growers to prepare integrated management strategies for ear rot disease management in maize.
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Title: Atomic simulation on chemical-mechanical coupled deformations in complex nano structures
Creator: Liu, Jialin (Graduate of Michigan State University)
Date: 2019
Collection: Electronic Theses & Dissertations
Description: "Nano-structured materials often exhibit very different mechanical properties comparing with their bulk counterpart and are more sensitive and active to chemical interactions with the environments due to the large surface-to-volume ratio. In this thesis, predictive modeling techniques including density functional theory (DFT) and reactive molecular dynamics method (MD) are designed and applied to understand the deformation mechanisms of complex nano-structured material and describe chemical...
Show more"Nano-structured materials often exhibit very different mechanical properties comparing with their bulk counterpart and are more sensitive and active to chemical interactions with the environments due to the large surface-to-volume ratio. In this thesis, predictive modeling techniques including density functional theory (DFT) and reactive molecular dynamics method (MD) are designed and applied to understand the deformation mechanisms of complex nano-structured material and describe chemical-mechanical coupled interactions. Three technologically important materials are investigated, to understanding the high strain rate toughening mechanism in nacre, predicting the formation and fracture of aluminum oxide bifilms in aluminum castings, and revealing the lithium growth morphology as a function of oxygen partial pressure. For nacre, its hierarchical structure and toughening mechanisms have inspired many materials developments. Recently, a new toughening mechanism, deformation twins was observed in nacre after dynamic loading (103 s--1). The deformation twinning tendency and the competition between fracture and deformation twinning were revealed by DFT calculations. We discovered that the ratio of the unstable and the stable stacking fault energy in aragonite is hitherto the highest in a broad range of metallic and oxide materials and the bonding nature for this high ratio is explained. Both aluminum and lithium have high oxygen affinity. Their interaction with the oxygen environment affects the mechanical properties and vice versa. During casting of aluminum, it has long been proposed that the entrapped alumina "bifilms" are detrimental to the fatigue properties of the cast product. However, its properties have never been measured due to experimental limitations. Therefore, a ReaxFF based MD protocol was designed to simulate aging, folding, and fracture of oxide bifilms. The predicted fracture energy, fracture location, and differences between old and young oxides are explained a series of experimental observations. To illustrate the Li-growth mechanism in a solid-state-battery testing platform, we modeled the morphology of Li nano-structure growth in oxygen environment via ReaxFF-based MD. The simulation revealed that the competition of the Li growth rate and oxidation rate leads to the sphere-nanowire-sphere morphology transition with increasing oxygen partial pressure. Understanding the impact of chemical reaction on Li dendrite growth mechanisms and morphology evolution provided insights on the formation of the solid electrolyte interface (SEI) layer in a Li-ion battery. Finally, a shortcoming of the current charge transfer scheme (qEq) used in the ReaxFF MD simulation is discussed. It is demonstrated that qEq method will lead to overductile ionic materials in the MD simulation. A new Force field method and new parameters are proposed to mitigate this problem."--Pages ii-iii.
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Title: Calibration of optical see through head mounted displays for augmented reality
Creator: Zhou, Ji
Date: 2007
Collection: Electronic Theses & Dissertations

Title: Computational chemistry : investigations of protein-protein interactions and post-translational modifications to peptides
Creator: Jones, Michael R. (Graduate of Michigan State University)
Date: 2017
Collection: Electronic Theses & Dissertations
Description: Computational chemistry plays a vital role in understanding chemical and physical processes and has been useful in advancing the understanding of reactions in biology. Improper signaling of the nuclear factor-κB (NF-κB) pathway plays a critical role in many inflammatory disease states, including cancer, stroke, and viral infections. Aberrant regulation of this pathway happens upon the signal-induced degradation of the inhibitor of κB (IκB) proteins. The activation of IκB kinase (IKK) subunit...
Show moreComputational chemistry plays a vital role in understanding chemical and physical processes and has been useful in advancing the understanding of reactions in biology. Improper signaling of the nuclear factor-κB (NF-κB) pathway plays a critical role in many inflammatory disease states, including cancer, stroke, and viral infections. Aberrant regulation of this pathway happens upon the signal-induced degradation of the inhibitor of κB (IκB) proteins. The activation of IκB kinase (IKK) subunit β (IKKβ) or NF-κB Inducing Kinase (NIK), initiates this cascade of events. Understanding the structure-property relationships associated with IKKβ and NIK is essential for the development of prevention strategies. Although the signaling pathways are known, how the molecular mechanisms respond to changes in the intracellular microenvironment (i.e., pH, ionic strength, temperature) remains elusive. In this dissertation, computer simulation and modeling techniques were used investigate two protein kinases complexed with either small molecule activators or inhibitors in the active, inactive, and mutant states to correlate structure-property and structure-function relationships as a function of intracellular ionic strength. Additionally, radical-induced protein fragmentation pathways, as a result of reactions with reactive oxygen species, were investigated to yield insight into the thermodynamic preference of the fragmentation mechanisms. Analyses of the relationship between structure-activity and conformational-activity indicate that the protein-protein interactions and the binding of small molecules are sensitive to changes in the ionic strength and that there are several factors that influence the selectivity of peptide backbone cleavage. As there are many computational approaches for predicting physical and chemical properties, several methods were considered for the predictions of protein-protein dissociation, protein backbone fragmentation, and partition coefficients of drug-like molecules.
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Title: Computational modeling of cardiac mechanics : microstructual modeling & pulmonary arterial hypertension
Creator: Xi, Ce
Date: 2019
Collection: Electronic Theses & Dissertations
Description: Heart diseases, which approximately account for 31% of all human mortality every year, are the leading cause of death worldwide. Computational cardiac models have gained increasing popularity and become an indispensable and powerful tool in elucidating the pathological process of different heart diseases. They can be used to estimate important physiological and clinically relevant quantities that are difficult to directly measure in experiments. The broad goals of this thesis were to develop...
Show moreHeart diseases, which approximately account for 31% of all human mortality every year, are the leading cause of death worldwide. Computational cardiac models have gained increasing popularity and become an indispensable and powerful tool in elucidating the pathological process of different heart diseases. They can be used to estimate important physiological and clinically relevant quantities that are difficult to directly measure in experiments. The broad goals of this thesis were to develop 1) a microstructure-based constitutive model of the heart and 2) patient-specific computational models that would ultimately help medical scientists to diagnose and treat heart diseases.Heart diseases such as heart failure with preserved ejection fraction (HFpEF) are characterized by abnormalities of ventricular function that can be attributed to, changes in geometry, impaired myocyte (LV) relaxation, cardiac fibrosis and myocyte passive stiffening. Understanding how LV filling is affected by each of the many microstructural pathological features in heart diseases is very important and may help in the development of appropriate treatments. To address this need, we have developed and validated a microstructure-based computational model of the myocardium to investigate the role of tissue constituents and their ultrastructure in affecting the heart function. The model predicted that the LV filling function is sensitive to the collagen ultrastructure and the load taken up by the tissue constituents varies depending on the LV transmural location. This finding may have implications in the development of new pharmaceutical treatments targeting individual cardiac tissue constituents to normalize LV filling function in HFpEF.Pulmonary arterial hypertension (PAH) is a life-threatening disease characterized by elevated pulmonary artery pressure (PAP) and pulmonary artery vascular resistance, with limited survival rate and can affect patients of all ages. The increased pressure or afterload in the right ventricle (RV) can result in pathological changes in RV mechanics, which are currently not well-understood. To FB01ll this void, we have developed patient-specific computational models to investigate effects of PAH on ventricular mechanics. SpeciFB01cally, we have quantified regional ventricular myoFB01ber stress, myoFB01ber strain, contractility, and passive tissue stiffness in PAH patients, and compare them to those found in age- and gender-matched normal controls. Our results showed that RV longitudinal, circumferential and radial strain were depressed in PAH patients compared with controls; RV passive stiffness increased progressively with the degree of remodeling as indexed by the RV and LV end-diastolic volume ratio (RVEDV/LVEDV); Peak contractility of the RV was found to be strongly correlated, and had an inverse relationship with RVEDV/LVEDV. These results provide the mechanical basis of using RVEDV/LVEDV as a clinical index for delineating disease severity and estimating RVFW contractility in PAH patients.
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Title: Computer simulations of high-energy heavy ion collisions
Creator: Kortemeyer, Gerd
Date: 1997
Collection: Electronic Theses & Dissertations

Title: Data-driven and task-specific scoring functions for predicting ligand binding poses and affinity and for screening enrichment
Creator: Ashtawy, Hossam Mohamed Farg
Date: 2017
Collection: Electronic Theses & Dissertations
Description: Molecular modeling has become an essential tool to assist in early stages of drug discovery and development. Molecular docking, scoring, and virtual screening are three such modeling tasks of particular importance in computer-aided drug discovery. They are used to computationally simulate the interaction between small drug-like molecules, known as ligands, and a target protein whose activity is to be altered. Scoring functions (SF) are typically employed to predict the binding conformation ...
Show moreMolecular modeling has become an essential tool to assist in early stages of drug discovery and development. Molecular docking, scoring, and virtual screening are three such modeling tasks of particular importance in computer-aided drug discovery. They are used to computationally simulate the interaction between small drug-like molecules, known as ligands, and a target protein whose activity is to be altered. Scoring functions (SF) are typically employed to predict the binding conformation (docking task), binary activity label (screening task), and binding affinity (scoring task) of ligands against a critical protein in the disease's pathway. In most molecular docking software packages available today, a generic binding affinity-based (BA-based) SF is invoked for the three tasks to solve three different, but related, prediction problems. The vast majority of these predictive models are knowledge-based, empirical, or force-field scoring functions. The fourth family of SFs that has gained popularity recently and showed potential of improved accuracy is based on machine-learning (ML) approaches. Despite intense efforts in developing conventional and current ML SFs, their limited predictive accuracies in these three tasks have been a major roadblock toward cost-effective drug discovery. Therefore, in this work we present (i) novel task- specific and multi-task SFs employing large ensembles of deep neural networks (NN) and other state-of-the-art ML algorithms in conjunction with (ii) data-driven multi-perspective descriptors (features) for accurate characterization of protein-ligand complexes (PLCs) extracted using our Descriptor Data Bank (DDB) platform.We assess the docking, screening, scoring, and ranking accuracies of the proposed task-specific SFs with DDB descriptors as well as several conventional approaches in the context of the 2007 and 2014 PDBbind benchmark that encompasses a diverse set of high-quality PLCs. Our approaches substantially outperform conventional SFs based on BA and single-perspective descriptors in all tests. In terms of scoring accuracy, we find that the ensemble NN SFs, BsN-Score and BgN-Score, have more than 34% better correlation (0.844 and 0.840 vs. 0.627) between predicted and measured BAs compared to that achieved by X-Score, a top performing conventional SF. We further find that ensemble NN models surpass SFs based on other state-of-the-art ML algorithms. Similar results have been obtained for the ranking task. Within clusters of PLCs with different ligands bound to the same target protein, we find that the best ensemble NN SF is able to rank the ligands correctly 64.6% of the time compared to 57.8% obtained by X-Score. A substantial improvement in the docking task has also been achieved by our proposed docking-specific SFs. We find that the docking NN SF, BsN-Dock, has a success rate of 95% in identifying poses that are within 2 Å RMSD from the native poses of 65 different protein families. This is in comparison to a success rate of only 82% achieved by the best conventional SF, ChemPLP, employed in the commercial docking software GOLD. As for the ability to distinguish active molecules from inactives, our screening-specific SFs showed excellent improvements over the conventional approaches. The proposed SF BsN-Screen achieved a screening enrichment factor of 33.90 as opposed to 19.54 obtained from the best conventional SF, GlideScore, employed in the docking software Glide. For all tasks, we observed that the proposed task-specific SFs benefit more than their conventional counterparts from increases in the number of descriptors and training PLCs. They also perform better on novel proteins that they were never trained on before. In addition to the three task-specific SFs, we propose a novel multi-task deep neural network (MT-Net) that is trained on data from three tasks to simultaneously predict binding poses, affinities, and activity labels. MT-Net is composed of shared hidden layers for the three tasks to learn common features, task-specific hidden layers for higher feature representation, and three outputs for the three tasks. We show that the performance of MT-Net is superior to conventional SFs and competitive with other ML approaches. Based on current results and potential improvements, we believe our proposed ideas will have a transformative impact on the accuracy and outcomes of molecular docking and virtual screening.
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Title: Design and simulation of single-crystal diamond diodes for high voltage, high power and high temperature applications
Creator: Suwanmonkha, Nutthamon
Date: 2016
Collection: Electronic Theses & Dissertations
Description: ABSTRACTDESIGN AND SIMULATION OF SINGLE-CRYSTAL DIAMOND DIODES FOR HIGH VOLTAGE, HIGH POWER AND HIGH TEMPERATURE APPLICATIONSByNutthamon SuwanmonkhaDiamond has exceptional properties and great potentials for making high-power semiconducting electronic devices that surpass the capabilities of other common semiconductors including silicon. The superior properties of diamond include wide bandgap, high thermal conductivity, large electric breakdown field and fast carrier mobilities. All of these...
Show moreABSTRACTDESIGN AND SIMULATION OF SINGLE-CRYSTAL DIAMOND DIODES FOR HIGH VOLTAGE, HIGH POWER AND HIGH TEMPERATURE APPLICATIONSByNutthamon SuwanmonkhaDiamond has exceptional properties and great potentials for making high-power semiconducting electronic devices that surpass the capabilities of other common semiconductors including silicon. The superior properties of diamond include wide bandgap, high thermal conductivity, large electric breakdown field and fast carrier mobilities. All of these properties are crucial for a semiconductor that is used to make electronic devices that can operate at high power levels, high voltage and high temperature.Two-dimensional semiconductor device simulation software such as Medici assists engineers to design device structures that allow the performance requirements of device applications to be met. Most physical material parameters of the well-known semiconductors are already compiled and embedded in Medici. However, diamond is not one of them. Material parameters of diamond, which include the models for incomplete ionization, temperature-and-impurity-dependent mobility, and impact ionization, are not readily available in software such as Medici. Models and data for diamond semiconductor material have been developed for Medici in the work based on results measured in the research literature and in the experimental work at Michigan State University. After equipping Medici with diamond material parameters, simulations of various diamond diodes including Schottky, PN-junction and merged Schottky/PN-junction diode structures are reported. Diodes are simulated versus changes in doping concentration, drift layer thickness and operating temperature. In particular, the diode performance metrics studied include the breakdown voltage, turn-on voltage, and specific on-resistance. The goal is to find the designs which yield low power loss and provide high voltage blocking capability. Simulation results are presented that provide insight for the design of diamond diodes using the various diode structures. Results are also reported on the use of field plate structures in the simulations to control the electric field and increase the breakdown voltage.
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Title: Designing a package for pharmaceutical tablets in relation to moisture and dissolution
Creator: Yoon, Seungyil
Date: 2003
Collection: Electronic Theses & Dissertations

Title: Empirical analysis of the effects of decision type and control over data access and model access on user preference for modeling environments
Creator: Dawson, Margaret (Margaret Leigh)
Date: 1988
Collection: Electronic Theses & Dissertations

Title: Energy utilization modeling of animal draft power (EUMDAP) for Kenyan small-holder semi-arid agriculture
Creator: Mungai, George S. N.
Date: 1998
Collection: Electronic Theses & Dissertations

Title: Evaluation of the impacts of a simulated irrigation withdrawal on the habitat and populations of brook trout and benthic macroinvertebrates in Hunt Creek, Michigan
Creator: Baker, Edward Allen
Date: 1995
Collection: Electronic Theses & Dissertations

Title: Evolutionary dynamics of digitized organizational routines
Creator: Liu, Peng
Date: 2013
Collection: Electronic Theses & Dissertations
Description: This dissertation explores the effects of increased digitization on the evolutionary dynamics of organizational routines. Do routines become more flexible, or more rigid, as the mix of digital technologies and human actors changes? What are the mechanisms that govern the evolution of routines? The dissertation theorizes about the effects of increased digitization on path dependence and interdependence mechanisms, and therefore extends current theory on the evolutionary dynamics of...
Show moreThis dissertation explores the effects of increased digitization on the evolutionary dynamics of organizational routines. Do routines become more flexible, or more rigid, as the mix of digital technologies and human actors changes? What are the mechanisms that govern the evolution of routines? The dissertation theorizes about the effects of increased digitization on path dependence and interdependence mechanisms, and therefore extends current theory on the evolutionary dynamics of organizational routines by taking into account the effects of three basic phenomena: digitization, path dependence and interdependence.In this dissertation, I use computer-based simulation, grounded with data collected in field interviews, to model the evolution of routines. More specifically, this dissertation models routines as networks of action that are subject to an evolutionary process of random variation and selective retention. To assess the evolution of routine, I introduce the idea of evolutionary trajectory, which is defined as the product of the magnitude of change and the direction of change in the networks of action.The dissertation also addresses a foundational issue in the literature on organizational routines. Routines are generally believed to remain stable due to path dependence. An alternative explanation is that routines may be stable due to interdependence among actions, which tends to constrain the sequence in which actions can occur. I have developed a simulation that allows meto test the relative importance of these factors, a question that has never been addressed. By addressing this fundamental issue, I provide a deeper, theory driven explanation of the effects of digitization.
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Title: Experiments and model development of a dual mode, turbulent jet ignition engine
Creator: Tolou, Sedigheh
Date: 2019
Collection: Electronic Theses & Dissertations
Description: "The number of vehicles powered by a source of energy other than traditional petroleum fuels will increase as time passes. However, based on current predictions, vehicles run on liquid fuels will be the major source of transportation for decades to come. Advanced combustion technologies can improve fuel economy of internal combustion (IC) engines and reduce exhaust emissions. The Dual Mode, Turbulent Jet Ignition (DM-TJI) system is an advanced, distributed combustion technology which can...
Show more"The number of vehicles powered by a source of energy other than traditional petroleum fuels will increase as time passes. However, based on current predictions, vehicles run on liquid fuels will be the major source of transportation for decades to come. Advanced combustion technologies can improve fuel economy of internal combustion (IC) engines and reduce exhaust emissions. The Dual Mode, Turbulent Jet Ignition (DM-TJI) system is an advanced, distributed combustion technology which can achieve high diesel-like thermal efficiencies at medium to high loads and potentially exceed diesel efficiencies at low-load operating conditions. The DM-TJI strategy extends the mixture flammability limits by igniting lean and/or highly dilute mixtures, leading to low-temperature combustion (LTC) modes in spark ignition (SI) engines. A novel, reduced order, and physics-based model was developed to predict the behavior of a DM-TJI engine with a pre-chamber air valve assembly. The engine model developed was calibrated based on experimental data from a Prototype II DM-TJI engine. This engine was designed, built, and tested at the MSU Energy and Automotive Research Laboratory (EARL). A predictive, generalized model was introduced to obtain a complete engine fuel map for the DM-TJI engine. The engine fuel map was generated in a four-cylinder boosted configuration under highly dilute conditions, up to 40% external exhaust gas recirculation (EGR). A vehicle simulation was then performed to further explore fuel economy gains using the fuel map generated for the DM-TJI engine. The DM-TJI engine was embodied in an industry-based vehicle to examine the behavior of the engine over the U.S. Environmental Protection Agency (EPA) driving schedules. The results obtained from the drive cycle analysis of the DM-TJI engine in an industry-based vehicle were compared to the results of the same vehicle with its original engine. The vehicle equipped with the DM-TJI system was observed to benefit from 103033% improvement in fuel economy and 103031% reduction in CO2 emission over the EPA combined city/high driving schedules. Potential improvements were discussed, as these results of the drive cycle analysis are the first-ever reported results for a DM-TJI engine embodied in an industry-based vehicle. The resulting fuel economy and CO2 emission were used to conduct a cost-benefit analysis of a DM-TJI engine. The cost-benefit analysis followed the economic and key inputs used by the U.S. EPA in a Proposed Determination prepared by that agency. The outcomes of the cost-benefit analysis for the vehicle equipped with the DM-TJI system were reported in comparison with the same vehicle with its base engine. The extra costs of a DM-TJI engine were observed to be compensated over the first three years of the vehicle's life time. The results projected maximum savings of approximately 2400 in 2019 dollars. This includes the lifetime-discounted present value of the net benefits of the DM-TJI technology, compared to the base engine examined. In this dollar saving estimate, the societal effects of CO2 emission were calculated based on values by the interagency working group (IWG) at 3% discount rate."--Pages ii-iii.
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Title: IFLMAPS : an interactive farm level marketing and production simulator intended for research, teaching and extension applications
Creator: Rister, M. Edward (Milton Edward)
Date: 1981
Collection: Electronic Theses & Dissertations

Title: Improving the representation of irrigation and groundwater in global land surface models to advance the understanding of hydrology-human-climate interactions
Creator: Felfelani, Farshid
Date: 2019
Collection: Electronic Theses & Dissertations
Description: Hydrological models and satellite observations have been widely used to study the variations in the Earth's hydrology and climate over multitude of scales, especially in relation to natural and human-induced changes in the terrestrial water cycle. Yet, both satellite products and model results suffer from inherent uncertainties, calling for the need to improve the representation of critical processes in the models and to make a combined use of satellite data and models to examine the...
Show moreHydrological models and satellite observations have been widely used to study the variations in the Earth's hydrology and climate over multitude of scales, especially in relation to natural and human-induced changes in the terrestrial water cycle. Yet, both satellite products and model results suffer from inherent uncertainties, calling for the need to improve the representation of critical processes in the models and to make a combined use of satellite data and models to examine the variations in the terrestrial hydrology. The representation of irrigation and groundwater-two major hydrologic processes with complex reciprocal interplay-in large-scale hydrological models is rather poorly parameterized and heavily simplified, hindering our ability to realistically simulate groundwater-human-climate interactions. This dissertation advances the physical basis for irrigation and groundwater parameterizations in global land surface models, leveraging the potential of emerging satellite data (i.e., data from GRACE and SMAP satellite missions) toward a more realistic quantification of the impacts of human activities on the hydrological cycle. A comprehensive global analysis is developed to examine the historical spatial patterns and long-term temporal response, i.e., the terrestrial water storage (TWS), of two models to natural and human-induced drivers. Human-induced changes in TWS are then quantified in the highly managed global regions to identify the uncertainties arising from a simplistic representation of irrigation and groundwater. The potential of improving irrigation representation in the Community Land Model version 4.5 (CLM4.5) is then investigated by assimilating the soil moisture data from SMAP satellite mission using 1-D Kalman Filter assimilation approach. The new irrigation scheme is then tested over the heavily irrigated central U.S. Next, the existing groundwater module of CLM5 is broadly evaluated over conterminous U.S. and a new prognostic groundwater module is implemented in CLM5 to account for lateral groundwater flow, pumping, and conjunctive water use for irrigation. In particular, an explicit parameterization for the steady-state well equation is introduced for the first time in large-scale hydrological modeling. Finally, the impacts of climate change on global TWS variabilities and the implications on sea level change are examined for the entire 21st century using multi-model hydrological simulations. The key findings and conclusions from the aforementioned multi-scale analysis and model developments are: (1) in terms of TWS, notable differences exist not only between simulations of hydrological models and GRACE but also among different GRACE products, therefore, TWS variations from a single model cannot be reliably used for global analyses; (2) these differences significantly increase in projections of TWS under climate change, however, models agree in sign of change for most global areas; (3) TWS is expected to decline in many regions in southern hemisphere, but increase in northern high latitudes, projected to accelerate sea level rise by the mid- and late-21st century; (4) constraining the target soil moisture in CLM4.5 using SMAP data assimilation with 1-D Kalman Filter reduces the bias in the simulated irrigation water by up to 60% on average, improving irrigation and soil moisture simulations in CLM4.5; (5) the new groundwater model significantly improves the simulation of groundwater level change and promisingly captures most of the hotspots of groundwater depletion across the U.S. overexploited aquifers; and (6) the simulation with the lateral groundwater flow substantially enhances the TWS trends relative to the default CLM5. These results and findings could provide a basis for improved large-scale irrigation and groundwater modeling and improve our understanding of hydrology-human-climate interactions.
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