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- All Subjects: Mechanical Engineering
- Creators: Oswald, Jay
- Creators: Mignolet, Marc
Description
Improved knowledge connecting the chemistry, structure, and properties of polymers is necessary to develop advanced materials in a materials-by-design approach. Molecular dynamics (MD) simulations can provide tremendous insight into how the fine details of chemistry, molecular architecture, and microstructure affect many physical properties; however, they face well-known restrictions in their applicable temporal and spatial scales. These limitations have motivated the development of computationally-efficient, coarse-grained methods to investigate how microstructural details affect thermophysical properties. In this dissertation, I summarize my research work in structure-based coarse-graining methods to establish the link between molecular-scale structure and macroscopic properties of two different polymers. Systematically coarse-grained models were developed to study the viscoelastic stress response of polyurea, a copolymer that segregates into rigid and viscous phases, at time scales characteristic of blast and impact loading. With the application of appropriate scaling parameters, the coarse-grained models can predict viscoelastic properties with a speed up of 5-6 orders of magnitude relative to the atomistic MD models. Coarse-grained models of polyethylene were also created to investigate the thermomechanical material response under shock loading. As structure-based coarse-grained methods are generally not transferable to states different from which they were calibrated at, their applicability for modeling non-equilibrium processes such as shock and impact is highly limited. To address this problem, a new model is developed that incorporates many-body interactions and is calibrated across a range of different thermodynamic states using a least square minimization scheme. The new model is validated by comparing shock Hugoniot properties with atomistic and experimental data for polyethylene. Lastly, a high fidelity coarse-grained model of polyethylene was constructed that reproduces the joint-probability distributions of structural variables such as the distributions of bond lengths and bond angles between sequential coarse-grained sites along polymer chains. This new model accurately represents the structure of both the amorphous and crystal phases of polyethylene and enabling investigation of how polymer processing such as cold-drawing and bulk crystallization affect material structure at significantly larger time and length scales than traditional molecular simulations.
ContributorsAgrawal, Vipin (Author) / Oswald, Jay (Thesis advisor) / Peralta, Pedro (Committee member) / Chamberlin, Ralph (Committee member) / Solanki, Kiran (Committee member) / Jiao, Yang (Committee member) / Arizona State University (Publisher)
Created2016
Description
In this paper, at first, analytical formulation of J-integral for a non-local particle model (VCPM) using atomic scale finite element method is proposed for fracture analysis of 2D solids. A brief review of classical continuum-based J-integral and anon-local lattice particle method is given first. Following this, detailed derivation for the J-integral in discrete particle system is given using the energy equivalence and stress-tensor mapping between the continuum mechanics and lattice-particle system.With the help of atomistic finite element method, the J-integral is expressed as a summation of the corresponding terms in the particle system.
Secondly, a coupling algorithm between a non-local particle method (VCPM) and the classical finite element method (FEM) is discussed to gain the advantages of both methods for fracture analysis in large structures. In this algorithm, the discrete VCPM particle and the continuum FEM domains are solved within a unified theoretical framework. A transitional element technology is developed to smoothly link the 10-particles element with the traditional FEM elements to guaranty the continuity and consistency at the coupling interface. An explicit algorithm for static simulation is developed.
Finally, numerical examples are illustrated for the accuracy, convergence, and path-independence of the derived J-integral formulation. Discussions on the comparison with alternative estimation methods and potential application for fracture simulation are given. The accuracy and efficiency of the coupling algorithm are tested by several benchmark problems such as static crack simulation.
Secondly, a coupling algorithm between a non-local particle method (VCPM) and the classical finite element method (FEM) is discussed to gain the advantages of both methods for fracture analysis in large structures. In this algorithm, the discrete VCPM particle and the continuum FEM domains are solved within a unified theoretical framework. A transitional element technology is developed to smoothly link the 10-particles element with the traditional FEM elements to guaranty the continuity and consistency at the coupling interface. An explicit algorithm for static simulation is developed.
Finally, numerical examples are illustrated for the accuracy, convergence, and path-independence of the derived J-integral formulation. Discussions on the comparison with alternative estimation methods and potential application for fracture simulation are given. The accuracy and efficiency of the coupling algorithm are tested by several benchmark problems such as static crack simulation.
ContributorsZope, Jayesh (Author) / Liu, Yongming (Thesis advisor) / Oswald, Jay (Committee member) / Jiang, Hanqing (Committee member) / Arizona State University (Publisher)
Created2016
Description
Characterization and modeling of deformation and failure in metallic materials under extreme conditions, such as the high loads and strain rates found under shock loading due to explosive detonation and high velocity-impacts, are extremely important for a wide variety of military and industrial applications. When a shock wave causes stress in a material that exceeds the elastic limit, plasticity and eventually spallation occur in the material. The process of spall fracture, which in ductile materials stems from strain localization, void nucleation, growth and coalescence, can be caused by microstructural heterogeneity. The analysis of void nucleation performed from a microstructurally explicit simulation of a spall damage evolution in a multicrystalline copper indicated triple junctions as the preferred sites for incipient damage nucleation revealing 75% of them with at least two grain boundaries with misorientation angle between 20-55°. The analysis suggested the nature of the boundaries connecting at a triple junction is an indicator of their tendency to localize spall damage. The results also showed that damage propagated preferentially into one of the high angle boundaries after voids nucleate at triple junctions. Recently the Rayleigh-Taylor Instability (RTI) and the Richtmyer-Meshkov Instability (RMI) have been used to deduce dynamic material strength at very high pressures and strain rates. The RMI is used in this work since it allows using precise diagnostics such as Transient Imaging Displacement Interferometry (TIDI) due to its slower linear growth rate. The Preston-Tonks-Wallace (PTW) model is used to study the effects of dynamic strength on the behavior of samples with a fed-thru RMI, induced via direct laser drive on a perturbed surface, on stability of the shock front and the dynamic evolution of the amplitudes and velocities of the perturbation imprinted on the back (flat) surface by the perturbed shock front. Simulation results clearly showed that the amplitude of the hydrodynamic instability increases with a decrease in strength and vice versa and that the amplitude of the perturbed shock front produced by the fed-thru RMI is also affected by strength in the same way, which provides an alternative to amplitude measurements to study strength effects under dynamic conditions. Simulation results also indicate the presence of second harmonics in the surface perturbation after a certain time, which were also affected by the material strength.
ContributorsGautam, Sudrishti (Author) / Peralta, Pedro (Thesis advisor) / Oswald, Jay (Committee member) / Solanki, Kiran (Committee member) / Arizona State University (Publisher)
Created2016
Description
ABSTRACT
A large fraction of the total energy consumption in the world comes from heating and cooling of buildings. Improving the energy efficiency of buildings to reduce the needs of seasonal heating and cooling is one of the major challenges in sustainable development. In general, the energy efficiency depends on the geometry and material of the buildings. To explore a framework for accurately assessing this dependence, detailed 3-D thermofluid simulations are performed by systematically sweeping the parameter space spanned by four parameters: the size of building, thickness and material of wall, and fractional size of window. The simulations incorporate realistic boundary conditions of diurnally-varying temperatures from observation, and the effect of fluid flow with explicit thermal convection inside the building. The outcome of the numerical simulations is synthesized into a simple map of an index of energy efficiency in the parameter space which can be used by stakeholders to quick look-up the energy efficiency of a proposed design of a building before its construction. Although this study only considers a special prototype of buildings, the framework developed in this work can potentially be used for a wide range of buildings and applications.
A large fraction of the total energy consumption in the world comes from heating and cooling of buildings. Improving the energy efficiency of buildings to reduce the needs of seasonal heating and cooling is one of the major challenges in sustainable development. In general, the energy efficiency depends on the geometry and material of the buildings. To explore a framework for accurately assessing this dependence, detailed 3-D thermofluid simulations are performed by systematically sweeping the parameter space spanned by four parameters: the size of building, thickness and material of wall, and fractional size of window. The simulations incorporate realistic boundary conditions of diurnally-varying temperatures from observation, and the effect of fluid flow with explicit thermal convection inside the building. The outcome of the numerical simulations is synthesized into a simple map of an index of energy efficiency in the parameter space which can be used by stakeholders to quick look-up the energy efficiency of a proposed design of a building before its construction. Although this study only considers a special prototype of buildings, the framework developed in this work can potentially be used for a wide range of buildings and applications.
ContributorsJain, Gaurav (Author) / Huang, Huei-Ping (Thesis advisor) / Ren, Yi (Committee member) / Oswald, Jay (Committee member) / Arizona State University (Publisher)
Created2016
Description
Finite element simulations modeling the hydrodynamic impact loads subjected to an elastomeric coating were performed to develop an understanding of the performance and failure mechanisms of protective coatings for cavitating environments.
In this work, two major accomplishments were achieved: 1) scaling laws were developed from hydrodynamic principles and numerical simulations to allow conversion of measured distributions of pressure peaks in a cavitating flow to distributions of microscopic impact loadings modeling individual bubble collapse events, and 2) a finite strain, thermo-mechanical material model for polyurea-based elastomers was developed using a logarithmic rate formulation and implemented into an explicit finite element code.
Combining the distribution of microscopic impact loads and finite element modeling, a semi-quantitative predictive framework is created to calculate the energy dissipation within the coating which can further the understanding of temperature induced coating failures.
The influence of coating thickness and elastomer rheology on the dissipation of impact energies experienced in cavitating flows has also been explored.
The logarithmic formulation has many desired features for the polyurea constitutive model, such as objectivity, integrability, and additive decomposition compatibility.
A review and discussion on the kinematics in large deformation, including a comparison between Lagrangian and Eulerian descriptions, are presented to explain the issues in building rate-dependent constitutive models in finite strains.
When comparing the logarithmic rate with other conventional rates in test examples, the logarithmic rate shows a better conservation of objectivity and integrability.
The modeling framework was validated by comparing predictions against temperatures measured within coatings subjected to a cavitating jet.
Both the experiments and models show that the temperatures generated, even under mild flow conditions, raise the coating temperature by a significant amount, suggesting that the failure of these coatings under more aggressive flows is thermally induced.
The models show that thin polyurea coatings synthesized with shorter molecular weight soft segments dissipate significantly less energy per impact and conduct heat more efficiently.
This work represents an important step toward understanding thermally induced failure in elastomers subjected to cavitating flows, which provides a foundation for design and optimization of coatings with enhanced erosion resistance.
In this work, two major accomplishments were achieved: 1) scaling laws were developed from hydrodynamic principles and numerical simulations to allow conversion of measured distributions of pressure peaks in a cavitating flow to distributions of microscopic impact loadings modeling individual bubble collapse events, and 2) a finite strain, thermo-mechanical material model for polyurea-based elastomers was developed using a logarithmic rate formulation and implemented into an explicit finite element code.
Combining the distribution of microscopic impact loads and finite element modeling, a semi-quantitative predictive framework is created to calculate the energy dissipation within the coating which can further the understanding of temperature induced coating failures.
The influence of coating thickness and elastomer rheology on the dissipation of impact energies experienced in cavitating flows has also been explored.
The logarithmic formulation has many desired features for the polyurea constitutive model, such as objectivity, integrability, and additive decomposition compatibility.
A review and discussion on the kinematics in large deformation, including a comparison between Lagrangian and Eulerian descriptions, are presented to explain the issues in building rate-dependent constitutive models in finite strains.
When comparing the logarithmic rate with other conventional rates in test examples, the logarithmic rate shows a better conservation of objectivity and integrability.
The modeling framework was validated by comparing predictions against temperatures measured within coatings subjected to a cavitating jet.
Both the experiments and models show that the temperatures generated, even under mild flow conditions, raise the coating temperature by a significant amount, suggesting that the failure of these coatings under more aggressive flows is thermally induced.
The models show that thin polyurea coatings synthesized with shorter molecular weight soft segments dissipate significantly less energy per impact and conduct heat more efficiently.
This work represents an important step toward understanding thermally induced failure in elastomers subjected to cavitating flows, which provides a foundation for design and optimization of coatings with enhanced erosion resistance.
ContributorsLiao, Xiao (Author) / Oswald, Jay (Thesis advisor) / Liu, Yongming (Committee member) / Jiang, Hanqing (Committee member) / Rajan, Subramaniam D. (Committee member) / Platte, Rodrigo (Committee member) / Arizona State University (Publisher)
Created2016
Description
A previously developed small time scale fatigue crack growth model is improved, modified and extended with an emphasis on creating the simplest models that maintain the desired level of accuracy for a variety of materials. The model provides a means of estimating load sequence effects by continuously updating the crack opening stress every cycle, in a simplified manner. One of the significant phenomena of the crack opening stress under negative stress ratio is the residual tensile stress induced by the applied compressive stress. A modified coefficient is introduced to determine the extent to which residual stress impact the crack closure and is observed to vary for different materials. Several other literature models for crack closure under constant loading are also reviewed and compared with the proposed model. The modified model is then shown to predict several sets of published test results under constant loading for a variety of materials.
The crack opening stress is formalized as a function of the plastic zone sizes at the crack tip and the current crack length, which provided a means of approximation, accounting for both acceleration and retardation effects in a simplified manner. A sensitivity parameter is introduced to modify the enlarged plastic zone due to overload, to better fit the delay cycles with the test data and is observed to vary for different materials. Furthermore, the interaction effect induced by the combination of overload and underload sequence is modeled by depleting the compressive plastic zone due to an overload with the tensile plastic zone due to an underload. A qualitative analysis showed the simulation capacity of the small time scale model under different load types. A good agreement between prediction and test data for several irregular load types proved the applicability of the small time scale model under variable amplitude loading.
The crack opening stress is formalized as a function of the plastic zone sizes at the crack tip and the current crack length, which provided a means of approximation, accounting for both acceleration and retardation effects in a simplified manner. A sensitivity parameter is introduced to modify the enlarged plastic zone due to overload, to better fit the delay cycles with the test data and is observed to vary for different materials. Furthermore, the interaction effect induced by the combination of overload and underload sequence is modeled by depleting the compressive plastic zone due to an overload with the tensile plastic zone due to an underload. A qualitative analysis showed the simulation capacity of the small time scale model under different load types. A good agreement between prediction and test data for several irregular load types proved the applicability of the small time scale model under variable amplitude loading.
ContributorsVenkatesan, Karthik Rajan (Author) / Liu, Yongming (Thesis advisor) / Oswald, Jay (Committee member) / Jiang, Hanqing (Committee member) / Arizona State University (Publisher)
Created2016
Description
Cohesive zone model is one of the most widely used model for fracture analysis, but still remains open ended field for research. The earlier works using the cohesive zone model and Extended finite element analysis (XFEM) have been briefly introduced followed by an elaborate elucidation of the same concepts. Cohesive zone model in conjugation with XFEM is used for analysis in static condition in order to check its applicability in failure analysis. A real time setup of pipeline failure due to impingement is analyzed along with a detailed parametric study to understand the influence of the prominent design variable. After verifying its good applicability, a creep model is built for analysis where the cohesive zone model with XFEM is used for a time dependent creep loading. The challenge in this simulation was to achieve coupled behavior of cracks initiation and propagation along with creep loading. By using Design of Experiment, the results from numerical simulation were used to build an equation for life prediction for creep loading condition. The work was further extended to account for fatigue damage accumulation for high cycle fatigue loading in cohesive elements. A model was conceived to account for damage due to fatigue loading along within cohesive zone model for cohesive elements in ABAQUS simulation software. The model was verified by comparing numerical modelling of Double cantilever beam under high cycle fatigue loading and experiment results from literature. The model was also applied to a major industrial problem of blistering in Cured-In-Plane liner pipelines and a demonstration of its failure is shown. In conclusion, various models built on cohesive zone to address static and time dependent loading with real time scenarios and future scope of work in this field is discussed.
ContributorsChandrasekhar, Vishal (Author) / Liu, Yongming (Thesis advisor) / Oswald, Jay (Committee member) / Jiang, Hanqing (Committee member) / Arizona State University (Publisher)
Created2016
Description
This investigation develops small-size reduced order models (ROMs) that provide an accurate prediction of the response of only part of a structure, referred to as component-centric ROMs. Four strategies to construct such ROMs are presented, the first two of which are based on the Craig-Bampton Method and start with a set of modes for the component of interest (the β component). The response in the rest of the structure (the α component) induced by these modes is then determined and optimally represented by applying a Proper Orthogonal Decomposition strategy using Singular Value Decomposition. These first two methods are effectively basis reductions techniques of the CB basis. An approach based on the “Global - Local” Method generates the “global” modes by “averaging” the mass property over α and β comp., respectively (to extract a “coarse” model of α and β) and the “local” modes orthogonal to the “global” modes to add back necessary “information” for β. The last approach adopts as basis for the entire structure its linear modes which are dominant in the β component response. Then, the contributions of other modes in this part of the structure are approximated in terms of those of the dominant modes with close natural frequencies and similar mode shapes in the β component. In this manner, the non-dominant modal contributions are “lumped” onto the dominant ones, to reduce the number of modes for a prescribed accuracy. The four approaches are critically assessed on the structural finite element model of a 9-bay panel with the modal lumping-based method leading to the smallest sized ROMs. Therefore, it is extended to the nonlinear geometric situation and first recast as a rotation of the modal basis to achieve unobservable modes. In the linear case, these modes completely disappear from the formulation owing to orthogonality. In the nonlinear case, however, the generalized coordinates of these modes are still present in the nonlinear terms of the observable modes. A closure-type algorithm is then proposed to eliminate the unobserved generalized coordinates. This approach, its accuracy and computational savings, was demonstrated on a simple beam model and the 9-bay panel model.
ContributorsWang, Yuting (Author) / Mignolet, Marc P (Thesis advisor) / Jiang, Hanqing (Committee member) / Liu, Yongming (Committee member) / Oswald, Jay (Committee member) / Rajan, Subramaniam D. (Committee member) / Spottswood, Stephen M (Committee member) / Arizona State University (Publisher)
Created2017
Description
This investigation is focused on the consideration of structural uncertainties in nearly-straight pipes conveying fluid and on the effects of these uncertainties on the dynamic response and stability of those pipes. Of interest more specifically are the structural uncertainties which affect directly the fluid flow and its feedback on the structural response, e.g., uncertainties on/variations of the inner cross-section and curvature of the pipe. Owing to the complexity of introducing such uncertainties directly in finite element models, it is desired to proceed directly at the level of modal models by randomizing simultaneously the appropriate mass, stiffness, and damping matrices. The maximum entropy framework is adopted to carry out the stochastic modeling of these matrices with appropriate symmetry constraints guaranteeing that the nature, e.g., divergence or flutter, of the bifurcation is preserved when introducing uncertainty.
To support the formulation of this stochastic ROM, a series of finite element computations are first carried out for pipes with straight centerline but inner radius varying randomly along the pipe. The results of this numerical discovery effort demonstrate that the dominant effects originate from the variations of the exit flow speed, induced by the change in inner cross-section at the pipe end, with the uncertainty on the cross-section at other locations playing a secondary role. Relying on these observations, the stochastic reduced order model is constructed to model separately the uncertainty in inner cross-section at the pipe end and at other locations. Then, the fluid related mass, damping, and stiffness matrices of this stochastic reduced order model (ROM) are all determined from a single random matrix and a random variable. The predictions from this stochastic ROM are found to closely match the corresponding results obtained with the randomized finite element model. It is finally demonstrated that this stochastic ROM can easily be extended to account for the small effects due to uncertainty in pipe curvature.
To support the formulation of this stochastic ROM, a series of finite element computations are first carried out for pipes with straight centerline but inner radius varying randomly along the pipe. The results of this numerical discovery effort demonstrate that the dominant effects originate from the variations of the exit flow speed, induced by the change in inner cross-section at the pipe end, with the uncertainty on the cross-section at other locations playing a secondary role. Relying on these observations, the stochastic reduced order model is constructed to model separately the uncertainty in inner cross-section at the pipe end and at other locations. Then, the fluid related mass, damping, and stiffness matrices of this stochastic reduced order model (ROM) are all determined from a single random matrix and a random variable. The predictions from this stochastic ROM are found to closely match the corresponding results obtained with the randomized finite element model. It is finally demonstrated that this stochastic ROM can easily be extended to account for the small effects due to uncertainty in pipe curvature.
ContributorsShah, Shrinil (Author) / Mignolet, Marc P (Thesis advisor) / Liu, Yongming (Committee member) / Oswald, Jay (Committee member) / Arizona State University (Publisher)
Created2017
Description
Nanocrystalline (NC) and Ultrafine-grained (UFG) metal films exhibit a wide range of enhanced mechanical properties compared to their coarse-grained counterparts. These properties, such as very high strength, primarily arise from the change in the underlying deformation mechanisms. Experimental and simulation studies have shown that because of the small grain size, conventional dislocation plasticity is curtailed in these materials and grain boundary mediated mechanisms become more important. Although the deformation behavior and the underlying mechanisms in these materials have been investigated in depth, relatively little attention has been focused on the inhomogeneous nature of their microstructure (particularly originating from the texture of the film) and its influence on their macroscopic response. Furthermore, the rate dependency of mechanical response in NC/UFG metal films with different textures has not been systematically investigated. The objectives of this dissertation are two-fold.
The first objective is to carry out a systematic investigation of the mechanical behavior of NC/UFG thin films with different textures under different loading rates. This includes a novel approach to study the effect of texture-induced plastic anisotropy on mechanical behavior of the films. Efforts are made to correlate the behavior of UFG metal films and the underlying deformation mechanisms. The second objective is to understand the deformation mechanisms of UFG aluminum films using in-situ transmission electron microscopy (TEM) experiments with Automated Crystal Orientation Mapping. This technique enables us to investigate grain rotations in UFG Al films and to monitor the microstructural changes in these films during deformation, thereby revealing detailed information about the deformation mechanisms prevalent in UFG metal films.
The first objective is to carry out a systematic investigation of the mechanical behavior of NC/UFG thin films with different textures under different loading rates. This includes a novel approach to study the effect of texture-induced plastic anisotropy on mechanical behavior of the films. Efforts are made to correlate the behavior of UFG metal films and the underlying deformation mechanisms. The second objective is to understand the deformation mechanisms of UFG aluminum films using in-situ transmission electron microscopy (TEM) experiments with Automated Crystal Orientation Mapping. This technique enables us to investigate grain rotations in UFG Al films and to monitor the microstructural changes in these films during deformation, thereby revealing detailed information about the deformation mechanisms prevalent in UFG metal films.
ContributorsIzadi, Ehsan (Author) / Rajagopalan, Jagannathan (Thesis advisor) / Peralta, Pedro (Committee member) / Chawla, Nikhilesh (Committee member) / Solanki, Kiran (Committee member) / Oswald, Jay (Committee member) / Arizona State University (Publisher)
Created2017