In this thesis, a hierarchical multiscale method was developed to predict rolling contact fatigue lives of mechanical systems. In the proposed multiscale method, the molecular modeling and simulation of lubricant was conducted to investigate the friction between rolling contact surfaces. The calculated friction coefficient was passed to the continuum model of rolling contact components to predict fatigue lives. Molecular dynamics modeling and simulation of thin film lubrication and lubricated contact surfaces were carried out to investigate mechanisms of hydrodynamic lubrication at nano-scale first. Although various lubricant alkane chains were considered in the molecular model, the chain length of eight united molecules were mainly employed in this thesis. In addition, the effects of temperature and nano-particles (debris) on the friction forces were discussed. It was found that the existing of nano-particles (debris) could increase the friction force between contact surfaces with hydrodynamic lubrication. In the continuum model of the developed multiscale method, finite element analysis was employed to predict rolling contact fatigue life of rolling contact components, including bearing and gear-tooth. Specifically, the fatigue crack initiation of bearing was studied, and then the fatigue crack initiation and propagation in gear-tooth. In addition, the enhancement of gear-tooth fatigue life by using composite patches was discussed as well. It should be noted that the friction coefficient used in the continuum model was calculated in the molecular model. It is one-way message passing in the developed multiscale method. Another continuum method was studied and developed in this thesis to provide alternate methods for the continuum model in the proposed multiscale framework. Peridynamics method has advantages in modeling and simulation of discontinuities, including cracks, over the conventional finite element methods. The applications of Peridynamics in predicting fatigue crack initiation and propagation lives were discussed in this thesis.

This research deals with determining the acoustic attenuation of heating, ventilation, and air conditioning (HVAC) ductwork. A finite element approach was developed for calculating insertion loss and breakout transmission loss. Procedures for simulating the source and receiving rooms were developed and the effect of structureborne flanking was included. Simulation results have been compared with measurements from the literature and the agreement is very good. With a good model in place, the work was extended in three ways. 1) Since measurements on full-scale equipment are difficult, scale modeling rules were developed and validated. 2) Two different numerical approaches were developed for evaluating the transmission loss of silencers taking into account the effect of higher order modes. 3) A power transfer matrix approach was developed to assess the acoustic performance of several duct components connected in series.

Martensite is considered to be the backbone of the high strength of many commercial steels. Martensite is formed by a rapid diffusionless phase transformation, which has been the subject of extensive research studies for more than a century. Despite such extensive studies, martensitic transformation is still considered to be intriguing due to its complex nature. Phase-field method, a computational technique used to simulate phase transformations, could be an aid in understanding the transformation. Moreover, due to the growing interest in the field of “Integrated computational materials engineering (ICME)”, the possibilities to couple the phase-field method with other computational techniques need to be explored. In the present work a three dimensional elastoplastic phase-field model, based on the works of Khachaturyan et al. and Yamanaka et al., is developed to study the athermal and the stress-assisted martensitic transformations occurring in single crystal and polycrystalline steels. The material parameters corresponding to the carbon steels and stainless steels are considered as input data for the simulations. The input data for the simulations is acquired from computational as well as from experimental works. Thus an attempt is made to create a multi-length scale model by coupling the ab-initio method, phase-field method, CALPHAD method, as well as experimental works. The model is used to simulate the microstructure evolution as well as to study various physical concepts associated with the martensitic transformation. The simulation results depict several experimentally observed aspects associated with the martensitic transformation, such as twinned microstructure and autocatalysis. The results indicate that plastic deformation and autocatalysis play a significant role in the martensitic microstructure evolution. The results indicate that the phase-field simulations can be used as tools to study some of the physical concepts associated with martensitic transformation, e.g. embryo potency, driving forces, plastic deformation as well as some aspects of crystallography. The results obtained are in agreement with the experimental results. The effect of stress-states on the stress-assisted martensitic microstructure evolution is studied by performing different simulations under different loading conditions. The results indicate that the microstructure is significantly affected by the loading conditions. The simulations are also used to study several important aspects, such as TRIP effect and Magee effect. The model is also used to predict some of the practically important parameters such as Ms temperature as well as the volume fraction of martensite formed. The results also indicate that it is feasible to build physically based multi-length scale model to study the martensitic transformation. Finally, it is concluded that the phase-field method can be used as a qualitative aid in understanding the complex, yet intriguing, martensitic transformations. / QC 20120525 / Hero-m

This thesis presents the mathematical modeling of two new Escherichia coli platforms with economical potential for the production of biofuels and chemicals, namely glycerol fermentation and the reversal of the β-oxidation cycle. With the increase in traditional fuel prices, alternative renewable energy sources are needed, and the efficient production of biofuels becomes imperative. So far studies have focused on using glucose as feedstock for the production of ethanol and other fuels, but a recent increase in glycerol availability and its consequent decrease in price make it an attractive feedstock. Furthermore, the reversed β-oxidation cycle is a highly efficient mechanism for the synthesis of long-chain products. These two platforms have been reported experimentally in E. coli but their mathematical modeling is presented for the first time here. Because mathematical models have proved to be useful in the optimization of microbial metabolism, two complementary models were used in this study: kinetic and stoichiometric. Kinetic models can identify the control structure within a specific pathway, but they require highly detailed information, making them applicable to small sets of reactions. In contrast, stoichiometric models require only mass balance information, making them suitable for genome-scale modeling to study the effect of adding or removing reactions for the optimization of the synthesis of desired products. To study glycerol fermentation, a kinetic model was implemented, allowing prediction of the limiting enzymes of this process: glycerol dehydrogenase and di-hydroxyacetone kinase. This prediction was experimentally validated by increasing their enzymatic activities, resulting in a two-fold increase in the rate of ethanol production. Additionally, a stoichiometric genome-scale model (GEM) was modified to represent the fermentative metabolism of glycerol, identifying key metabolic pathways for glycerol fermentation (including a new glycerol dissimilation pathway). The GEM was used to identify genetic modifications that would increase the synthesis of desired products, such as succinate and butanol. Finally, glucose metabolism using the reversal β-oxidation cycle was modeled using a GEM to simulate the synthesis of a variety of medium and long chain products (including advanced biofuels). The model was used to design strategies that can lead to increase the productivity of target products.

The mechanical reliability of electronic components has become harder and harder to predict due to the use of composite materials. One of the key issues is creating an accurate model of the delamination mechanism, which consists in the separation of two different bounded materials. This phenomenon is a very challenging issue that is investigated in the Nano Interface Project (NIP), in which this thesis is involved. The macroscopic adhesion force is governed by several parameters described at different length scales. Among these parameters, the roughness profile of the interface has a pronounced influence. The main difficulty for an accurate delamination characterization is then investigating the effects of this roughness profile and the modifications it implies for the overall cohesion. The objective of the NIP is to develop an interface model for the numerical testing of electronic components in a finite element software. The problem is that a direct modeling of all the mechanisms described previously is really expensive in term of computation time, if possible at all. This difficulty is increased by the huge mismatch of the mechanical properties of the materials in contact. A scale transition method is therefore required, which is provided by homogenization. The idea is to consider the delamination at a wider scale. Rather than modeling the whole roughness profile, the adhesion at the interface will be described by homogenized, or macroscopic, parameters extracted from a representative model at the micro-scale, the RVE. This thesis will deal with the determination of these homogenized parameters.

Physical and chemical heterogeneities cause the porous media transport parameters to vary with scale, and between these two types of heterogeneities geological heterogeneity is considered to be the most important source of scale-dependence of transport parameters. Subsurface processes associated with chemical alterations result in changing reservoir properties with interlinked spatial and temporal scale, and there is uncertainty in the evolution of those properties and the chemical processes. This dissertation provides a framework and procedures to quantify the spatiotemporal scaling characteristics of reservoir attributes and transport processes in heterogeneous media accounting for chemical alterations in the reservoir. Conventional flow scaling groups were used to assess their applicability in scaling of recovery and Mixing Zone Length (MZL) in presence of chemical reactivity and permeability heterogeneity through numerical simulations of CO₂ injection. It was found out that these scaling groups are not adequate enough to capture the scaling of recovery and transport parameters in the combined presence of chemical reactivity and physical heterogeneity. In this illustrative example, MZL was investigated as a function of spatial scale, temporal scale, multi-scale heterogeneity, and chemical reactivity; key conclusions are that 1) the scaling characteristics of MZL distinctly differ for low permeability and high permeability media, 2) heterogeneous media with spatial arrangements of both high and low permeability regions exhibit scaling characteristics of both high and low permeability media, 3) reactions affect scaling characteristics of MZL in heterogeneous media, 4) a simple rescaling can combine various MZL curves by merging them into a single MZL curve irrespective of the correlation length of heterogeneity, and 5) estimates of MZL (and consequently predictions of oil recovery) will fluctuate corresponding to displacements in a permeable medium whose lateral length is smaller than the correlation length of geological formation. We illustrate and extend the procedure of estimating Representative Elementary Volume (REV) to include temporal scale by coupling it with spatial scale. The current practice is to perform spatial averaging of attributes and account for residual variability by calibration and history matching. This results in poor predictions of future reservoir performance. The proposed semi-analytical technique to scale-up in both space and time provides guidance for selection of spatial and temporal discretizations that takes into account the uncertainties due to sub-processes. Finally, a probabilistic particle tracking (PT) approach is proposed to scale-up flow and transport of diffusion-reaction (DR) processes while addressing multi-scale and multi-physics nature of DR mechanisms and also maintaining consistent reservoir heterogeneity at different levels of scales. This multi-scale modeling uses a hierarchical approach which is based on passing the macroscopic subsurface heterogeneity down to the finer scales and then returning more accurate reactive flow response. This PT method can quantify the impact of reservoir heterogeneity and its uncertainties on statistical properties such as reaction surface area and MZL, at various scales. / text

Zirconium and its alloys have been extensively used in both heavy and light water nuclear reactors. Like other Hexagonal Close-Packed (HCP) materials, e.g. magnesium, zirconium alloys develop different textures during manufacturing process which result in highly anisotropic materials with different responses under different loading conditions. Slip and twinning are two major deformation mechanisms during plastic deformation of zirconium. This dissertation uses various experimental techniques and a crystal plasticity scheme in the finite element framework to study deformation mechanisms in HCP materials with an emphasis on twinning in Zircaloy-2. The current study is presented as a manuscript format dissertation comprised of four manuscript chapters. After a literature review in Chapter 2, Chapter 3 reports steps in developing a crystal plasticity finite element user material subroutine for modeling deformation in Zircaloy-2 at room temperature. It is shown in Chapter 3 that the developed rate dependent equations are capable of capturing evolution of key features, e.g., texture, lattice strains, and twin volume fractions, during deformation by twinning and slip. Chapter 4 reports various assumptions and approaches in modeling twinning where results are compared against neutron diffraction measurements from the literature. It is shown in Chapter 4 that the predominant twin reorientation scheme can explain texture development more precisely than the other schemes discussed. Chapter 5 and 6 are two connected chapters where in the first one the formation of twins is studied statistically and in the second one, local inception and propagation of twins is studied. Numerical results of these two chapters are compared with 2D electron backscattered diffraction measurements, both carried out by the author and from the literature. Results from these two connected chapters emphasize the important role of grain boundary geometry and stress concentration sites on twin nucleation and growth. The four manuscript chapters are followed by summarizing conclusions and suggestions for future work in Chapter 7. / Thesis (Ph.D, Mechanical and Materials Engineering) -- Queen's University, 2012-04-23 11:50:33.751

A challenge for fire researchers is obtaining data from those fires that are most dangerous and costly. While it is feasible to instrument test beds, test plots, and small prescribed burns for research, it is uncommon to successfully instrument an active wildland fire. With a focus on very specific facets of wildland fire, researchers have created many unique models utilizing matchsticks, cardboard, liquid fuel, excelsior, plywood, live fuels, dead fuels, and wood cribs of different packing densities. Such scale models, however, only serve as valid substitutes for the full-scale system when all functional relations of the scale model are made similar to corresponding relations of the original phenomena. The field of study of large wildland fires therefore was in need of a framework that researchers could use to relate the results from many previous experiments to full-scale wildland fires; this framework was developed during the research for this dissertation. This further work developing laws for instability scaling in wildland settings was founded on the established work in dynamic similitude of G.I. Taylor, H. C. Hottel, F. A. Williams, R. I. Emori, K. Saito and Y. Iguchi. Additionally, in this work, a new dynamic flame parameter was incorporated into the scaling laws for fires that had not previously been assessed and proved to provide additional, important insight into flame spread. The new dynamic parameter enabled improved St-Fr correlations and was established for a wide range of fire sizes and fuel types.

Single wall carbon nanotubes (SWCNTs) show a variety of unparalleled properties such as high electrical and thermal conductivity, high specific surface area (SSA) and a large stiffness under axial loads. One of the major challenges in tapping the vast potential of SWCNTs is to fabricate nanotube based macrostructures that retain the unique properties of nanotubes. Pristine SWCNT aerogels are highly porous, isotropic structures of nanotubes mediated via van der Waals (VDW) interactions at junctions. The mechanical behavior of such aerogels is examined in several experimental studies. However, it is necessary to supplement these studies with insights from simulations in order to develop a fundamental understanding of deformation behavior of SWCNT aerogels. In this study, the mechanical behavior of SWCNT networks is studied using a multi-scale modeling approach. The mechanics of an individual nanotube and interactions between few nanotubes are modeled using molecular dynamics (MD) simulations. The results from atomistic simulations are used to inform meso-scale and continuum scale finite element (FE) models. The deformation mechanism of pristine SWCNT networks under large compressive strain is deduced from insights offered by meso-scale simulations. It is found that the elasticity of such networks is governed by the bending deformation of nanotubes while the plastic deformation is governed by the VDW interactions between nanotubes. The stress response of the material in the elastic regime is dictated by the VDW stresses on nanotubes while in the plastic regime, both the VDW and axial deformation stresses on nanotubes drive the overall stress response. In this study, the elastic behavior of a random SWCNT network with any set of junction stiffness and network density is also investigated using FE simulations. It is found that the elastic deformation of such networks can be governed either by the deformation of the nanotubes (bending, axial compression) or deformation of the junctions. The junction stiffness and the network density determine the network deformation mode. The results of the FE study are also applicable to any stiff fiber network.

Multiple studies on the microstructures of advanced high-strength steels are presented here that seek to add to the already substantial body of knowledge on martensite in steel. These studies seek to gain additional insight into the role that the martensite transformation has on the observed mechanical properties of modern steels. Crystallographic Reconstruction of Parent Austenite Twin Boundaries in a Lath Martensitic Steel The study of post-transformation microstructures and their properties can be greatly enhanced by studying their dependence on the grain boundary content of parent microstructures. Recent work has extended the crystallographic reconstruction of parent austenite in steels to include the reconstruction of special boundaries, such as annealing twins. These reconstructions present unique challenges, as twinned austenite grains share a subset of possible daughter variant orientations. This gives rise to regions of ambiguity in a reconstruction. A technique for the reconstruction of twin boundaries is presented here that is capable of reconstructing 60 degree twins, even in the case where twin regions are comprised entirely of variants that are common between the twin and the parent. This technique is demonstrated in the reconstruction of lath martensitic steels. The reconstruction method utilizes a delayed decision-making approach, where a chosen orientation relationship is used to define all possible groupings of daughter grains into possible parents before divisive decisions are made. These overlapping, inclusive groupings (called clusters) are compared to each other individually using their calculated parent austenite orientations and the topographical nature of the overlapping region. These comparisons are used to uncover possible locations of twin boundaries present in the parent austenite. This technique can be applied to future studies on the dependence of post-transformation microstructures on the special grain boundary content of parent microstructures. Coupling Kinetic Monte Carlo and Implicit Finite Element Methods for Predicting the Strain Path Sensitivity of the Mechanically Induced Martensite Transformation The kinetic Monte Carlo method is coupled with a finite-element solver to simulate the nucleation of martensite inside the retained austenite regions of a TRIP (transformation induced plasticity) assisted steel. Nucleation kinetics are expressed as a function of load path and kinematic coupling between retained austenite regions. The model for martensite nucleation incorporates known elements of the kinetics and crystallography of martensite. The dependence of martensite transformation on load path is simulated and compared to published experimental results. The differences in transformation rates of retained austenite are shown to depend on load path through the Magee effect. The effects of average nearest neighbor distance between austenite grains is shown to affect the rate at which martensite nucleates differently depending on load path. Ductility and Strain Localization of Advanced High-Strength Steel in the Presence of a Sheared Edge The localization of strain in the microstructures of DP 980 and TBF 980 is quantified and compared. Of particular interest is the difference in final elongation observed for both materials in the presence of a sheared edge. Scanning electron micrographs of etched microstructures near the sheared edge are gathered for both materials at varying amounts of macroscopic strain. These micrographs are used to generate strain maps using digital image correlation. A two point statistical measure for strain localization is developed that utilizes strain map data to quantify the degree to which strain localizes around the hard phase of both materials. The DP steel exhibits higher strain localization around the martensite phase. Reasons for differences in strain localization and shear banding between the two materials are suggested, and the role played by the mechanically induced martensite transformation is speculated.