Analysis and Design Considerations of an Electric Vehicle Powertrain regarding Energy Efficiency and Magnetic Field Exposure

En esta tesis se analiza el sistema de tracción de un vehículo eléctrico de batería desde el punto de vista de la eficiencia energética y de la exposición a campos magnéticos por parte de los pasajeros (radiación electromagnética). Este estudio incluye tanto el sistema de almacenamiento de energía como la máquina eléctrica, junto con la electrónica de potencia y los sistemas de control asociados a ambos. Los análisis y los resultados presentados en este texto están basados en modelos matemáticos, simulaciones por ordenador y ensayos experimentales a escala de laboratorio. La investigación llevada a cabo durante esta tesis tuvo siempre un marcado enfoque industrial, a pesar de estar desarrollada en un entorno de considerable carácter universitario. Las líneas de investigación acometidas tuvieron como destinatario final al diseñador y al fabricante del vehículo, a pesar de lo cual algunos de los resultados obtenidos son preliminares y/o excesivamente académicos para resultar de interés industrial. En el ámbito de la eficiencia energética, esta tesis estudia sistemas híbridos de almacenamiento de energía basados en una combinación de baterías de litio y supercondensadores. Este tipo de sistemas son analizados desde el punto de vista de la eficiencia mediante modelos matemáticos y simulaciones, cuantificando el impacto de ésta en otros parámetros tales como el envejecimiento de las baterías. Respecto a la máquina eléctrica, el estudio se ha centrado en máquinas síncronas de imanes permanentes. El análisis de la eficiencia considera tanto el diseño de la máquina como la estrategia de control, dejando parcialmente de lado el inversor y la técnica de modulación (que son incluidos en el estudio como fuentes adicionales de pérdidas, pero no como potenciales fuentes de optimización de la eficiencia). En este sentido, tanto la topología del inversor (trifásico, basado en IGBTs) como la técnica de modulación (control de corriente en banda de histéresis) se establecen desde el principio. El segundo aspecto estudiado en esta tesis es la exposición a campos magnéticos por parte de los pasajeros. Este tema se enfoca desde un punto de vista predictivo, y no desde un punto de vista de diagnóstico, puesto que se ha desarrollado una metodología para estimar el campo magnético generado por los dispositivos de potencia de un vehículo eléctrico. Esta metodología ha sido validada mediante ensayos de laboratorio. Otros aspectos importantes de esta contribución, además de la metodología en sí misma, son las consecuencias que se derivan de ella (por ejemplo, recomendaciones de diseño) y la comprensión del problema proporcionada por esta. Las principales contribuciones de esta tesis se listan a continuación: una recopilación de modelos de pérdidas correspondientes a la mayoría de dispositivos de potencia presentes en un vehículo eléctrico de batería, una metodología para analizar el funcionamiento de un sistema híbrido de almacenamiento de energía para aplicaciones de tracción, una explicación de cómo ponderar energéticamente los puntos de operación par-velocidad de un vehículo eléctrico (de utilidad para evaluar el rendimiento de una máquina eléctrica, por ejemplo), una propuesta de incluir un convertidor DC-DC en el sistema de tracción para minimizar las pérdidas globales del accionamiento (a pesar de las nuevas pérdidas introducidas por el propio DC-DC), una breve comparación entre dos tipos distintos de algoritmos de minimización de pérdidas para máquinas síncronas de imanes permanentes, una metodología predictiva para estimar la exposición a campos magnéticos por parte de los pasajeros de un vehículo eléctrico (debida a los equipos de potencia), y finalmente algunas conclusiones y recomendaciones de diseño respecto a dicha exposición a campos magnéticos. ABSTRACT This dissertation analyzes the powertrain of a battery electric vehicle, focusing on energy efficiency and passenger exposure to electromagnetic fields (electromagnetic radiation). This study comprises the energy storage system as well as the electric machine, along with their associated power electronics and control systems. The analysis and conclusions presented in this dissertation are based on mathematical models, computer simulations and laboratory scale tests. The research performed during this thesis was intended to be of industrial nature, despite being developed in a university. In this sense, the work described in this document was carried out thinking of both the designer and the manufacturer of the vehicle. However, some of the results obtained lack industrial readiness, and therefore they remain utterly academic. Regarding energy efficiency, hybrid energy storage systems consisting in lithium batteries, supercapacitors and up to two DC-DC power converters are considered. These kind of systems are analyzed by means of mathematical models and simulations from the energy efficiency point of view, quantifying its impact on other relevant aspects such as battery aging. Concerning the electric machine, permanent magnet synchronous machines are studied in this work. The energy efficiency analysis comprises the machine design and the control strategy, while the inverter and its modulation technique are taken into account but only as sources of further power losses, and not as potential sources for further efficiency optimization. In this sense, both the inverter topology (3-phase IGBT-based inverter) and the switching technique (hysteresis current control) are fixed from the beginning. The second aspect studied in this work is passenger exposure to magnetic fields. This topic is approached from the prediction point of view, rather than from the diagnosis point of view. In other words, a methodology to estimate the magnetic field generated by the power devices of an electric vehicle is proposed and analyzed in this dissertation. This methodology has been validated by laboratory tests. The most important aspects of this contribution, apart from the methodology itself, are the consequences (for instance, design guidelines) and the understanding of the magnetic radiation issue provided by it. The main contributions of this dissertation are listed next: a compilation of loss models for most of the power devices found in a battery electric vehicle powertrain, a simulation-based methodology to analyze hybrid energy storage performance in traction applications, an explanation of how to assign energy-based weights to different operating points in traction drives (useful when assessing electrical machine performance, for instance), a proposal to include one DC-DC converter in electric powertrains to minimize overall power losses in the system (despite the new losses added by the DC-DC), a brief comparison between two kinds of loss-minimization algorithms for permanent magnet synchronous machines in terms of adaptability and energy efficiency, a predictive methodology to estimate passenger magnetic field exposure due to power devices in an electric vehicle, and finally some useful conclusions and design guidelines concerning magnetic field exposure.

Brownian dynamics simulations of protein folding: Access to milliseconds time scale and beyond

Protein folding occurs on a time scale ranging from milliseconds to minutes for a majority of proteins. Computer simulation of protein folding, from a random configuration to the native structure, is nontrivial owing to the large disparity between the simulation and folding time scales. As an effort to overcome this limitation, simple models with idealized protein subdomains, e.g., the diffusion–collision model of Karplus and Weaver, have gained some popularity. We present here new results for the folding of a four-helix bundle within the framework of the diffusion–collision model. Even with such simplifying assumptions, a direct application of standard Brownian dynamics methods would consume 10,000 processor-years on current supercomputers. We circumvent this difficulty by invoking a special Brownian dynamics simulation. The method features the calculation of the mean passage time of an event from the flux overpopulation method and the sampling of events that lead to productive collisions even if their probability is extremely small (because of large free-energy barriers that separate them from the higher probability events). Using these developments, we demonstrate that a coarse-grained model of the four-helix bundle can be simulated in several days on current supercomputers. Furthermore, such simulations yield folding times that are in the range of time scales observed in experiments.

Folding protein models with a simple hydrophobic energy function: The fundamental importance of monomer inside/outside segregation

The present study explores a “hydrophobic” energy function for folding simulations of the protein lattice model. The contribution of each monomer to conformational energy is the product of its “hydrophobicity” and the number of contacts it makes, i.e., E(h⃗, c⃗) = −Σi=1N cihi = −(h⃗.c⃗) is the negative scalar product between two vectors in N-dimensional cartesian space: h⃗ = (h1, … , hN), which represents monomer hydrophobicities and is sequence-dependent; and c⃗ = (c1, … , cN), which represents the number of contacts made by each monomer and is conformation-dependent. A simple theoretical analysis shows that restrictions are imposed concomitantly on both sequences and native structures if the stability criterion for protein-like behavior is to be satisfied. Given a conformation with vector c⃗, the best sequence is a vector h⃗ on the direction upon which the projection of c⃗ − c̄⃗ is maximal, where c̄⃗ is the diagonal vector with components equal to c̄, the average number of contacts per monomer in the unfolded state. Best native conformations are suggested to be not maximally compact, as assumed in many studies, but the ones with largest variance of contacts among its monomers, i.e., with monomers tending to occupy completely buried or completely exposed positions. This inside/outside segregation is reflected on an apolar/polar distribution on the corresponding sequence. Monte Carlo simulations in two dimensions corroborate this general scheme. Sequences targeted to conformations with large contact variances folded cooperatively with thermodynamics of a two-state transition. Sequences targeted to maximally compact conformations, which have lower contact variance, were either found to have degenerate ground state or to fold with much lower cooperativity.

Vibrational population relaxation of carbon monoxide in the heme pocket of photolyzed carbonmonoxy myoglobin: Comparison of time-resolved mid-IR absorbance experiments and molecular dynamics simulations

The vibrational energy relaxation of carbon monoxide in the heme pocket of sperm whale myoglobin was studied by using molecular dynamics simulation and normal mode analysis methods. Molecular dynamics trajectories of solvated myoglobin were run at 300 K for both the δ- and ɛ-tautomers of the distal His-64. Vibrational population relaxation times of 335 ± 115 ps for the δ-tautomer and 640 ± 185 ps for the ɛ-tautomer were estimated by using the Landau–Teller model. Normal mode analysis was used to identify those protein residues that act as the primary “doorway” modes in the vibrational relaxation of the oscillator. Although the CO relaxation rates in both the ɛ- and δ-tautomers are similar in magnitude, the simulations predict that the vibrational relaxation of the CO is faster in the δ-tautomer with the distal His playing an important role in the energy relaxation mechanism. Time-resolved mid-IR absorbance measurements were performed on photolyzed carbonmonoxy hemoglobin (Hb13CO). From these measurements, a T1 time of 600 ± 150 ps was determined. The simulation and experimental estimates are compared and discussed.

Molecular dynamics and free-energy calculations applied to affinity maturation in antibody 48G7

We investigated the relative free energies of hapten binding to the germ line and mature forms of the 48G7 antibody Fab fragments by applying a continuum model to structures sampled from molecular dynamics simulations in explicit solvent. Reasonable absolute and very good relative free energies were obtained. As a result of nine somatic mutations that do not contact the hapten, the affinity-matured antibody binds the hapten >104 tighter than the germ line antibody. Energetic analysis reveals that van der Waals interactions and nonpolar contributions to solvation are similar and drive the formations of both the germ line and mature antibody–hapten complexes. Affinity maturation of the 48G7 antibody therefore appears to occur through reorganization of the combining site geometry in a manner that optimizes the balance of gaining favorable electrostatic interactions with the hapten and losing those with solvent during the binding process. As reflected by lower rms fluctuations in the antibody–hapten complex, the mature complex undergoes more restricted fluctuations than the germ line complex. The dramatically increased affinity of the 48G7 antibody over its germ line precursor is thus made possible by electrostatic optimization.

Folding simulations of a three-stranded antiparallel β-sheet peptide

Protein folding is a grand challenge of the postgenomic era. In this paper, 58 folding events sampled during 47 molecular dynamics trajectories for a total simulation time of more than 4 μs provide an atomic detail picture of the folding of a 20-residue synthetic peptide with a stable three-stranded antiparallel β-sheet fold. The simulations successfully reproduce the NMR solution conformation, irrespective of the starting structure. The sampling of the conformational space is sufficient to determine the free energy surface and localize the minima and transition states. The statistically predominant folding pathway involves the formation of contacts between strands 2 and 3, starting with the side chains close to the turn, followed by association of the N-terminal strand onto the preformed 2–3 β-hairpin. The folding mechanism presented here, formation of a β-hairpin followed by consolidation, is in agreement with a computational study of the free energy surface of another synthetic three-stranded antiparallel β-sheet by Bursulaya and Brooks [(1999) J. Am. Chem. Soc. 121, 9947–9951]. Hence, it might hold in general for antiparallel β-sheets with short turns.

Quantification of the hydrophobic interaction by simulations of the aggregation of small hydrophobic solutes in water

The hydrophobic interaction, the tendency for nonpolar molecules to aggregate in solution, is a major driving force in biology. In a direct approach to the physical basis of the hydrophobic effect, nanosecond molecular dynamics simulations were performed on increasing numbers of hydrocarbon solute molecules in water-filled boxes of different sizes. The intermittent formation of solute clusters gives a free energy that is proportional to the loss in exposed molecular surface area with a constant of proportionality of 45 ± 6 cal/mol⋅Å2. The molecular surface area is the envelope of the solute cluster that is impenetrable by solvent and is somewhat smaller than the more traditional solvent-accessible surface area, which is the area transcribed by the radius of a solvent molecule rolled over the surface of the cluster. When we apply a factor relating molecular surface area to solvent-accessible surface area, we obtain 24 cal/mol⋅Å2. Ours is the first direct calculation, to our knowledge, of the hydrophobic interaction from molecular dynamics simulations; the excellent qualitative and quantitative agreement with experiment proves that simple van der Waals interactions and atomic point-charge electrostatics account for the most important driving force in biology.

Computer simulations of enzyme catalysis: Finding out what has been optimized by evolution

The origin of the catalytic power of enzymes is discussed, paying attention to evolutionary constraints. It is pointed out that enzyme catalysis reflects energy contributions that cannot be determined uniquely by current experimental approaches without augmenting the analysis by computer simulation studies. The use of energy considerations and computer simulations allows one to exclude many of the popular proposals for the way enzymes work. It appears that the standard approaches used by organic chemists to catalyze reactions in solutions are not used by enzymes. This point is illustrated by considering the desolvation hypothesis and showing that it cannot account for a large increase in kcat relative to the corresponding kcage for the reference reaction in a solvent cage. The problems associated with other frequently invoked mechanisms also are outlined. Furthermore, it is pointed out that mutation studies are inconsistent with ground state destabilization mechanisms. After considering factors that were not optimized by evolution, we review computer simulation studies that reproduced the overall catalytic effect of different enzymes. These studies pointed toward electrostatic effects as the most important catalytic contributions. The nature of this electrostatic stabilization mechanism is far from being obvious because the electrostatic interaction between the reacting system and the surrounding area is similar in enzymes and in solution. However, the difference is that enzymes have a preorganized dipolar environment that does not have to pay the reorganization energy for stabilizing the relevant transition states. Apparently, the catalytic power of enzymes is stored in their folding energy in the form of the preorganized polar environment.

Unraveling principles of lead discovery: from unfrustrated energy landscapes to novel molecular anchors.

The search for novel leads is a critical step in the drug discovery process. Computational approaches to identify new lead molecules have focused on discovering complete ligands by evaluating the binding affinity of a large number of candidates, a task of considerable complexity. A new computational method is introduced in this work based on the premise that the primary molecular recognition event in the protein binding site may be accomplished by small core fragments that serve as molecular anchors, providing a structurally stable platform that can be subsequently tailored into complete ligands. To fulfill its role, we show that an effective molecular anchor must meet both the thermodynamic requirement of relative energetic stability of a single binding mode and its consistent kinetic accessibility, which may be measured by the structural consensus of multiple docking simulations. From a large number of candidates, this technique is able to identify known core fragments responsible for primary recognition by the FK506 binding protein (FKBP-12), along with a diverse repertoire of novel molecular cores. By contrast, absolute energetic criteria for selecting molecular anchors are found to be promiscuous. A relationship between a minimum frustration principle of binding energy landscapes and receptor-specific molecular anchors in their role as "recognition nuclei" is established, thereby unraveling a mechanism of lead discovery and providing a practical route to receptor-biased computational combinatorial chemistry.

Measurement of the cosmic ray energy spectrum using hybrid events of the Pierre Auger Observatory

The energy spectrum of ultra-high energy cosmic rays above 10(18)eV is measured using the hybrid events collected by the Pierre Auger Observatory between November 2005 and September 2010. The large exposure of the Observatory allows the measurement of the main features of the energy spectrum with high statistics. Full Monte Carlo simulations of the extensive air showers (based on the CORSIKA code) and of the hybrid detector response are adopted here as an independent cross check of the standard analysis (Phys. Lett. B 685, 239 (2010)). The dependence on mass composition and other systematic uncertainties are discussed in detail and, in the full Monte Carlo approach, a region of confidence for flux measurements is defined when all the uncertainties are taken into account. An update is also reported of the energy spectrum obtained by combining the hybrid spectrum and that measured using the surface detector array.

The Lateral Trigger Probability function for the Ultra-High Energy Cosmic Ray showers detected by the Pierre Auger Observatory

In this paper we introduce the concept of Lateral Trigger Probability (LTP) function, i.e., the probability for an Extensive Air Shower (EAS) to trigger an individual detector of a ground based array as a function of distance to the shower axis, taking into account energy, mass and direction of the primary cosmic ray. We apply this concept to the surface array of the Pierre Auger Observatory consisting of a 1.5 km spaced grid of about 1600 water Cherenkov stations. Using Monte Carlo simulations of ultra-high energy showers the LTP functions are derived for energies in the range between 10(17) and 10(19) eV and zenith angles up to 65 degrees. A parametrization combining a step function with an exponential is found to reproduce them very well in the considered range of energies and zenith angles. The LTP functions can also be obtained from data using events simultaneously observed by the fluorescence and the surface detector of the Pierre Auger Observatory (hybrid events). We validate the Monte Carlo results showing how LTP functions from data are in good agreement with simulations.

Transmission and Transport of Energy in the Western U.S. and Canada: A Law and Policy Road Map

This collection of short essays arose from the inaugural meeting of the Idaho Symposium on Energy in the West, which was held in November, 2014. The topic for this first Symposium was Transmission and Transport of Energy in the Western U.S. and Canada: A Law and Policy Road Map. The essays in this collection provide a notable introduction to the major energy issues facing the West today. Topics include: building a resilient legal architecture for western energy production; natural gas flaring; transmission planning for wind energy; utilities and rooftop solar; special considerations for western states and the Clean Power Plan; the Clean Power Plan's implications for the western grid; siting renewable energy on public lands; and implications of utility reform in New York and Hawaii for the Northwest.

Integration of Building into Nature for the Valles Caldera National Preserve Visitor Center

Valles Caldera National Preserve, located in northern New Mexico, has an opportunity to implement sustainable design concepts while demonstrating long-term financial sustainability in the design of its new visitor center. This building can be designed to use natural systems to provide energy and water, and to blend in with the setting‰Ûªs unique historical and natural landscape. Structures can be integrated into nature by incorporating common techniques, features, and materials of a particular period, area, or people. This analysis identified capital costs for both traditional and sustainable construction techniques, as well as long-term operational costs. The results demonstrate that capital costs of sustainable design that is integrated into the landscape can be comparable to conventional costs and provide long-term operational costs savings.

Industry Professionals Who Attain Leadership in Energy and Environmental Design (LEED) Accreditation: An Examination of Motivations in Human Resource (HR) Training and Development

Despite the economy, the green building industry continues to grow and drive the demand for environmentally conscious, highly skilled professionals (USGBC 2009). LEED Accredited Professionals (APs) have the knowledge and skills to meet such demand; however, information is limited regarding LEED APs or their motivations and expectations toward prospective employers. The author surveyed a sample of LEED Accredited architects and found a combination of job and personal factors motivated them to attain accreditation. LEED APs value both a competitive salary and commitment to sustainability in prospective employers. To attract, retain, and utilize LEED APs, executives in this industry must reexamine corporate culture, their willingness to pay for credentialing, and the alignment of their reputation with the desires of potential applicants.

Simulation of the secondary electrons energy deposition produced by proton beams in PMMA: influence of the target electronic excitation description

We have studied the radial dependence of the energy deposition of the secondary electron generated by swift proton beams incident with energies T = 50 keV–5 MeV on poly(methylmethacrylate) (PMMA). Two different approaches have been used to model the electronic excitation spectrum of PMMA through its energy loss function (ELF), namely the extended-Drude ELF and the Mermin ELF. The singly differential cross section and the total cross section for ionization, as well as the average energy of the generated secondary electrons, show sizeable differences at T ⩽ 0.1 MeV when evaluated with these two ELF models. In order to know the radial distribution around the proton track of the energy deposited by the cascade of secondary electrons, a simulation has been performed that follows the motion of the electrons through the target taking into account both the inelastic interactions (via electronic ionizations and excitations as well as electron-phonon and electron trapping by polaron creation) and the elastic interactions. The radial distribution of the energy deposited by the secondary electrons around the proton track shows notable differences between the simulations performed with the extended-Drude ELF or the Mermin ELF, being the former more spread out (and, therefore, less peaked) than the latter. The highest intensity and sharpness of the deposited energy distributions takes place for proton beams incident with T ~ 0.1–1 MeV. We have also studied the influence in the radial distribution of deposited energy of using a full energy distribution of secondary electrons generated by proton impact or using a single value (namely, the average value of the distribution); our results show that differences between both simulations become important for proton energies larger than ~0.1 MeV. The results presented in this work have potential applications in materials science, as well as hadron therapy (due to the use of PMMA as a tissue phantom) in order to properly consider the generation of electrons by proton beams and their subsequent transport and energy deposition through the target in nanometric scales.