Computational modeling of intermediate temperature proton exchange membrane (PEM) fuel cells

A two-phase three-dimensional computational model of an intermediate temperature (120--190°C) proton exchange membrane (PEM) fuel cell is presented. This represents the first attempt to model PEM fuel cells employing intermediate temperature membranes, in this case, phosphoric acid doped polybenzimidazole (PBI). To date, mathematical modeling of PEM fuel cells has been restricted to low temperature operation, especially to those employing Nafion ® membranes; while research on PBI as an intermediate temperature membrane has been solely at the experimental level. This work is an advancement in the state of the art of both these fields of research. With a growing trend toward higher temperature operation of PEM fuel cells, mathematical modeling of such systems is necessary to help hasten the development of the technology and highlight areas where research should be focused.^ This mathematical model accounted for all the major transport and polarization processes occurring inside the fuel cell, including the two phase phenomenon of gas dissolution in the polymer electrolyte. Results were presented for polarization performance, flux distributions, concentration variations in both the gaseous and aqueous phases, and temperature variations for various heat management strategies. The model predictions matched well with published experimental data, and were self-consistent.^ The major finding of this research was that, due to the transport limitations imposed by the use of phosphoric acid as a doping agent, namely low solubility and diffusivity of dissolved gases and anion adsorption onto catalyst sites, the catalyst utilization is very low (∼1--2%). Significant cost savings were predicted with the use of advanced catalyst deposition techniques that would greatly reduce the eventual thickness of the catalyst layer, and subsequently improve catalyst utilization. The model also predicted that an increase in power output in the order of 50% is expected if alternative doping agents to phosphoric acid can be found, which afford better transport properties of dissolved gases, reduced anion adsorption onto catalyst sites, and which maintain stability and conductive properties at elevated temperatures.^

High energy three -body breakup of three -nucleon systems

The main goal of this dissertation was to study two- and three-nucleon Short Range Correlations (SRCs) in high energy three-body breakup of 3He nucleus in 3He(e, e'NN) N reaction. SRCs are characterized by quantum fluctuations in nuclei during which constituent nucleons partially overlap with each other. ^ A theoretical framework is developed within the Generalized Eikonal Approximation (GEA) which upgrades existing medium-energy methods that are inapplicable for high momentum and energy transfer reactions. High momentum and energy transfer is required to provide sufficient resolution for probing SRCs. GEA is a covariant theory which is formulated through the effective Feynman diagrammatic rules. It allows self-consistent calculation of single and double re-scatterings amplitudes which are present in three-body breakup processes. The calculations were carried out in detail and the analytical result for the differential cross section of 3He(e, e'NN)N reaction was derived in a form applicable for programming and numerical calculations. The corresponding computer code has been developed and the results of computation were compared to the published experimental data, showing satisfactory agreement for a wide range of values of missing momenta. ^ In addition to the high energy approximation this study exploited the exclusive nature of the process under investigation to gain more information about the SRCs. The description of the exclusive 3He( e, e'NN)N reaction has been done using the formalism of the nuclear decay function, which is a practically unexplored quantity and is related to the conventional spectral function through the integration of the phase space of the recoil nucleons. Detailed investigation showed that the decay function clearly exhibits the main features of two- and three-nucleon correlations. Four highly practical types of SRCs in 3He nucleus were discussed in great detail for different orders of the final state re-interactions using the decay function as an unique identifying tool. ^ The overall conclusion in this dissertation suggests that the investigation of the decay function opens up a completely new venue in studies of short range nuclear properties. ^

High energy three-body breakup of three-nucleon systems

The main goal of this dissertation was to study two- and three-nucleon Short Range Correlations (SRCs) in high energy three-body breakup of 3He nucleus in 3He(e, e'NN)N reaction. SRCs are characterized by quantum fluctuations in nuclei during which constituent nucleons partially overlap with each other. A theoretical framework is developed within the Generalized Eikonal Approximation (GEA) which upgrades existing medium-energy methods that are inapplicable for high momentum and energy transfer reactions. High momentum and energy transfer is required to provide sufficient resolution for probing SRCs. GEA is a covariant theory which is formulated through the effective Feynman diagrammatic rules. It allows self-consistent calculation of single and double re-scatterings amplitudes which are present in three-body breakup processes. The calculations were carried out in detail and the analytical result for the differential cross section of 3He(e, e'NN)Nreaction was derived in a form applicable for programming and numerical calculations. The corresponding computer code has been developed and the results of computation were compared to the published experimental data, showing satisfactory agreement for a wide range of values of missing momenta. In addition to the high energy approximation this study exploited the exclusive nature of the process under investigation to gain more information about the SRCs. The description of the exclusive 3He(e, e'NN)N reaction has been done using the formalism of the nuclear decay function, which is a practically unexplored quantity and is related to the conventional spectral function through the integration of the phase space of the recoil nucleons. Detailed investigation showed that the decay function clearly exhibits the main features of two- and three-nucleon correlations. Four highly practical types of SRCs in 3He nucleus were discussed in great detail for different orders of the final state re-interactions using the decay function as an unique identifying tool. The overall conclusion in this dissertation suggests that the investigation of the decay function opens up a completely new venue in studies of short range nuclear properties.

Mechanism that dictates pore width and <111>a pore propagation in InP

We report a mechanism for pore growth and propagation based on a three-step charge transfer model. The study is supported by electron microscopy analysis of highly doped n-InP samples anodised in aqueous KOH. The model and experimental data are used to explain propagation of pores of characteristic diameter preferentially along the <111>A directions. We also show evidence for deviation of pore growth from the <111>A directions and explain why such deviations should occur. The model is self-consistent and predicts how carrier concentration affects the internal dimensions of the porous structures.

Systematic characterization of thermodynamic and dynamical phase behavior in systems with short-ranged attraction

In this paper we demonstrate the feasibility and utility of an augmented version of the Gibbs ensemble Monte Carlo method for computing the phase behavior of systems with strong, extremely short-ranged attractions. For generic potential shapes, this approach allows for the investigation of narrower attractive widths than those previously reported. Direct comparison to previous self-consistent Ornstein-Zernike approximation calculations is made. A preliminary investigation of out-of-equilibrium behavior is also performed. Our results suggest that the recent observations of stable cluster phases in systems without long-ranged repulsions are intimately related to gas-crystal and metastable gas-liquid phase separation.

The Last Minutes of Oxygen Shell Burning in a Massive Star

We present the first 3D simulation of the last minutes of oxygen shell burning in an 18 solar mass supernova progenitor up to the onset of core collapse. A moving inner boundary is used to accurately model the contraction of the silicon and iron core according to a 1D stellar evolution model with a self-consistent treatment of core deleptonization and nuclear quasi-equilibrium. The simulation covers the full solid angle to allow the emergence of large-scale convective modes. Due to core contraction and the concomitant acceleration of nuclear burning, the convective Mach number increases to ~0.1 at collapse, and an l=2 mode emerges shortly before the end of the simulation. Aside from a growth of the oxygen shell from 0.51 to 0.56 solar masses due to entrainment from the carbon shell, the convective flow is reasonably well described by mixing length theory, and the dominant scales are compatible with estimates from linear stability analysis. We deduce that artificial changes in the physics, such as accelerated core contraction, can have precarious consequences for the state of convection at collapse. We argue that scaling laws for the convective velocities and eddy sizes furnish good estimates for the state of shell convection at collapse and develop a simple analytic theory for the impact of convective seed perturbations on shock revival in the ensuing supernova. We predict a reduction of the critical luminosity for explosion by 12--24% due to seed asphericities for our 3D progenitor model relative to the case without large seed perturbations.

Ion-acoustic envelope modes in a degenerate relativistic electron-ion plasma

A self-consistent relativistic two-fluid model is proposed for one-dimensional electron-ion plasma dynamics. A multiple scales perturbation technique is employed, leading to an evolution equation for the wave envelope, in the form of a nonlinear Schrödinger type equation (NLSE). The inclusion of relativistic effects is shown to introduce density-dependent factors, not present in the non-relativistic case - in the conditions for modulational instability. The role of relativistic effects on the linear dispersion laws and on envelope soliton solutions of the NLSE is discussed.

3D Ionospheric Effects on HF Propagation and Heating

The thesis uses a three-dimensional, first-principles model of the ionosphere in combination with High Frequency (HF) raytracing model to address key topics related to the physics of HF propagation and artificial ionospheric heating. In particular: 1. Explores the effect of the ubiquitous electron density gradients caused by Medium Scale Traveling Ionospheric Disturbances (MSTIDs) on high-angle of incidence HF radio wave propagation. Previous studies neglected the all-important presence of horizontal gradients in both the cross- and down-range directions, which refract the HF waves, significantly changing their path through the ionosphere. The physics-based ionosphere model SAMI3/ESF is used to generate a self-consistently evolving MSTID that allows for the examination of the spatio-temporal progression of the HF radio waves in the ionosphere. 2. Tests the potential and determines engineering requirements for ground- based high power HF heaters to trigger and control the evolution of Equatorial Spread F (ESF). Interference from ESF on radio wave propagation through the ionosphere remains a critical issue on HF systems reliability. Artificial HF heating has been shown to create plasma density cavities in the ionosphere similar to those that may trigger ESF bubbles. The work explores whether HF heating may trigger or control ESF bubbles. 3. Uses the combined ionosphere and HF raytracing models to create the first self-consistent HF Heating model. This model is utilized to simulate results from an Arecibo experiment and to provide understanding of the physical mechanism behind observed phenomena. The insights gained provide engineering guidance for new artificial heaters that are being built for use in low to middle latitude regions. In accomplishing the above topics: (i) I generated a model MSTID using the SAMI3/ESF code, and used a raytrace model to examine the effects of the MSTID gradients on radio wave propagation observables; (ii) I implemented a three- dimensional HF heating model in SAMI3/ESF and used the model to determine whether HF heating could artificially generate an ESF bubble; (iii) I created the first self-consistent model for artificial HF heating using the SAMI3/ESF ionosphere model and the MoJo raytrace model and ran a series of simulations that successfully modeled the results of early artificial heating experiments at Arecibo.

Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods

Predicting accurate bond length alternations (BLAs) in long conjugated oligomers has been a significant challenge for electronic-structure methods for many decades, made particularly important by the close relationships between BLA and the rich optoelectronic properties of π-delocalized systems. Here, we test the accuracy of recently developed, and increasingly popular, double hybrid (DH) functionals, positioned at the top of Jacobs Ladder of DFT methods of increasing sophistication, computational cost, and accuracy, due to incorporation of MP2 correlation energy. Our test systems comprise oligomeric series of polyacetylene, polymethineimine, and polysilaacetylene up to six units long. MP2 calculations reveal a pronounced shift in BLAs between the 6-31G(d) basis set used in many studies of BLA to date and the larger cc-pVTZ basis set, but only modest shifts between cc-pVTZ and aug-cc-pVQZ results. We hence perform new reference CCSD(T)/cc-pVTZ calculations for all three series of oligomers against which we assess the performance of several families of DH functionals based on BLYP, PBE, and TPSS, along with lower-rung relatives including global- and range-separated hybrids. Our results show that DH functionals systematically improve the accuracy of BLAs relative to single hybrid functionals. xDH-PBE0 (N4 scaling using SOS-MP2) emerges as a DH functional rivaling the BLA accuracy of SCS-MP2 (N5 scaling), which was found to offer the best compromise between computational cost and accuracy the last time the BLA accuracy of DFT- and wave function-based methods was systematically investigated. Interestingly, xDH-PBE0 (XYG3), which differs to other DHs in that its MP2 term uses PBE0 (B3LYP) orbitals that are not self-consistent with the DH functional, is an outlier of trends of decreasing average BLA errors with increasing fractions of MP2 correlation and HF exchange.

Development of numerical tools for the simulation, design and optimization of a Helicon Plasma Thruster

This work thesis focuses on the Helicon Plasma Thruster (HPT) as a candidate for generating thrust for small satellites and CubeSats. Two main topics are addressed: the development of a Global Model (GM) and a 3D self-consistent numerical tool. The GM is suitable for preliminary analysis of HPTs with noble gases such as argon, neon, krypton, and xenon, and alternative propellants such as air and iodine. A lumping methodology is developed to reduce the computational cost when modelling the excited species in the plasma chemistry. A 3D self-consistent numerical tool is also developed that can treat discharges with a generic 3D geometry and model the actual plasma-antenna coupling. The tool consists of two main modules, an EM module and a FLUID module, which run iteratively until a steady state solution is converged. A third module is available for solving the plume with a simplified semi-analytical approach, a PIC code, or directly by integration of the fluid equations. Results obtained from both the numerical tools are benchmarked against experimental measures of HPTs or Helicon reactors, obtaining very good qualitative agreement with the experimental trend for what concerns the GM, and an excellent agreement of the physical trends predicted against the measured data for the 3D numerical strategy.

Many-body approach to the BCS-BEC crossover for an imbalanced ultra-cold Fermi gas

The aim of this thesis is the study of the normal phase of a mass imbalanced and polarized ultra-cold Fermi gas in the context of the BCS-BEC crossover, using a diagrammatic approach known as t-matrix approximation. More specifically, the calculations are implemented using the fully self-consistent t-matrix (or Luttinger- Ward) approach, which is already experimentally and numerically validated for the balanced case. An imbalance (polarization) between the two spin populations works against pairing and superfluidity. For sufficiently large polarization (and not too strong attraction) the system remains in the normal phase even at zero temperature. This phase is expected to be well described by the Landau’s Fermi liquid theory. By reducing the spin polarization, a critical imbalance is reached where a quantum phase transition towards a superfluid phase occurs and the Fermi liquid description breaks down. Depending on the strength of the interaction, the exotic superfluid phase at the quantum critical point (QCP) can be either a FFLO phase (Fulde-Ferrell-Larkin-Ovchinnikov) or a Sarma phase. In this regard, the presence of mass imbalance can strongly influence the nature of the QCP, by favouring one of these two exotic types of pairing over the other, depending on whether the majority of the two species is heavier or lighter than the minority. The analysis of the system is made by focusing on the temperature-coupling-polarization phase diagram for different mass ratios of the two components and on the study of different thermodynamic quantities at finite temperature. The evolution towards a non-Fermi liquid behavior at the QCP is investigated by calculating the fermionic quasi-particle residues, the effective masses and the self-energies at zero temperature.

Self-interacting scalar field cosmologies: unified exact solutions and symmetries

We investigate a mechanism that generates exact solutions of scalar field cosmologies in a unified way. The procedure investigated here permits to recover almost all known solutions, and allows one to derive new solutions as well. In particular, we derive and discuss one novel solution defined in terms of the Lambert function. The solutions are organised in a classification which depends on the choice of a generating function which we have denoted by x(phi) that reflects the underlying thermodynamics of the model. We also analyse and discuss the existence of form-invariance dualities between solutions. A general way of defining the latter in an appropriate fashion for scalar fields is put forward.

On a self-start Darrieus wind turbine: blade design and field tests

This paper is about a design of an urban area Darrieus VAWT, having self-start ability due to an innovative profile design named EN0005, avoiding the need of extra components or external electricity feed-in. An approach is presented to study the ability of a blade profile to offer self-start ability. Methodologies applied for the blade body and for profile development are reported. Field tests and main conclusions are presented to persuade for the arrangement of this design. (C) 2015 Elsevier Ltd. All rights reserved.

Self-selection consistent functions

This paper studies collective choice rules whose outcomes consist of a collection of simultaneous decisions, each one of which is the only concern of some group of individuals in society. The need for such rules arises in different contexts, including the establishment of jurisdictions, the location of multiple public facilities, or the election of representative committees. We define a notion of allocation consistency requiring that each partial aspect of the global decision taken by society as a whole should be ratified by the group of agents who are directly concerned with this particular aspect. We investigate the possibility of designing envy-free allocation consistent rules, we also explore whether such rules may also respect the Condorcet criterion.