2,135 research outputs found

    GRADIENT-ORIENTED BOUNDARY PROFILES FOR SHAPE ANALYSIS USING MEDIAL FEATURES

    Get PDF
    Gradient-oriented boundary profiles have been developed as a novel method to parameterize boundaries. Boundary profiles are created at locations of high gradient magnitude by averaging intensity within a neighborhood of voxels oriented along the image gradient, making them rotationally invariant and relatively insensitive to image noise. A cumulative Gaussian is fit to the collection of averaged voxel intensities yielding estimates of (1) extrapolated intensity values for voxels located far inside and outside of a boundary and (2) anatomical boundary location. Intrinsic measures of confidence have been developed to eliminate low-confidence parameter estimates. Thresholds placed on these measures of confidence allow for high-confidence unsupervised classification of boundaries. The validity of gradient-oriented profiles is demonstrated on artificially generated three-dimensional test data and shown to accurately parameterize and classify the boundary. Applying the measures of confidence and establishing thresholds, the accuracy of boundary location and intensities estimates improved drastically, making them a high-quality replacement for simpler methods of boundary detection. Towards shape analysis, gradient-oriented boundary profiles are applied to an existing a medial-based approach to shape analysis, known as core atoms. Core atoms in their previous implementation were based on simple gradient direction and unable to form without a priori knowledge of object intensity relative to background. Boundary profiles were applied to core atoms permitting the formation of so called "core profiles". Core profiles remove any restriction on the object's or the background's intensity, allowing multiple objects of differing intensities to be located with a single application.Core profiles were applied to 3D computer-generated data, as well as RT3D ultrasound cardiac phantom data. It was shown on computer-generated data that calculating the volume with core profiles is more accurate then calculating the volume with core atoms, because of the improved accuracy of the boundary location. Two new methods of automatically measuring volume on non-parametric data with core profiles are proposed. Future work with includes constructing medial node models improved by gradient-oriented boundary profiles for automated left ventricular identification and measurement

    Development of a Nanoelectronic 3-D (NEMO 3-D) Simulator for Multimillion Atom Simulations and Its Application to Alloyed Quantum Dots

    Get PDF
    Material layers with a thickness of a few nanometers are common-place in today’s semiconductor devices. Before long, device fabrication methods will reach a point at which the other two device dimensions are scaled down to few tens of nanometers. The total atom count in such deca-nano devices is reduced to a few million. Only a small finite number of “free” electrons will operate such nano-scale devices due to quantized electron energies and electron charge. This work demonstrates that the simulation of electronic structure and electron transport on these length scales must not only be fundamentally quantum mechanical, but it must also include the atomic granularity of the device. Various elements of the theoretical, numerical, and software foundation of the prototype development of a Nanoelectronic Modeling tool (NEMO 3-D) which enables this class of device simulation on Beowulf cluster computers are presented. The electronic system is represented in a sparse complex Hamiltonian matrix of the order of hundreds of millions. A custom parallel matrix vector multiply algorithm that is coupled to a Lanczos and/or Rayleigh- Ritz eigenvalue solver has been developed. Benchmarks of the parallel electronic structure and the parallel strain calculation performed on various Beowulf cluster computers and a SGI Origin 2000 are presented. The Beowulf cluster benchmarks show that the competition for memory access on dual CPU PC boards renders the utility of one of the CPUs useless, if the memory usage per node is about 1-2 GB. A new strain treatment for the sp3s∗ and sp3d5s∗ tight-binding models is developed and parameterized for bulk material properties of GaAs and InAs. The utility of the new tool is demonstrated by an atomistic analysis of the effects of disorder in alloys. In particular bulk InxGa1−xAs and In0.6Ga0.4As quantum dots are examined. The quantum dot simulations show that the random atom configurations in the alloy, without any size or shape variations can lead to optical transition energy variations of several meV. The electron and hole wave functions show significant spatial variations due to spatial disorder indicating variations in electron and hole localization

    Controlled Synthesis of Organic/Inorganic van der Waals Solid for Tunable Light-matter Interactions

    Full text link
    Van der Waals (vdW) solids, as a new type of artificial materials that consist of alternating layers bonded by weak interactions, have shed light on fascinating optoelectronic device concepts. As a result, a large variety of vdW devices have been engineered via layer-by-layer stacking of two-dimensional materials, although shadowed by the difficulties of fabrication. Alternatively, direct growth of vdW solids has proven as a scalable and swift way, highlighted by the successful synthesis of graphene/h-BN and transition metal dichalcogenides (TMDs) vertical heterostructures from controlled vapor deposition. Here, we realize high-quality organic and inorganic vdW solids, using methylammonium lead halide (CH3NH3PbI3) as the organic part (organic perovskite) and 2D inorganic monolayers as counterparts. By stacking on various 2D monolayers, the vdW solids behave dramatically different in light emission. Our studies demonstrate that h-BN monolayer is a great complement to organic perovskite for preserving its original optical properties. As a result, organic/h-BN vdW solid arrays are patterned for red light emitting. This work paves the way for designing unprecedented vdW solids with great potential for a wide spectrum of applications in optoelectronics

    Computational investigations of molecular transport processes in nanotubular and nanocomposite materials

    Get PDF
    The unique physical properties of nanomaterials, attributed to the combined effects of their size, shape, and composition, have sparked significant interest in the field of nanotechnology. Fabrication of nanodevices using nanomaterials as building-blocks are underway to enable novel technological applications. A fundamental understanding on the structure-property relationships and the mechanism of synthesizing nanomaterials with tailored physical properties is critical for a rationale design of functional nanodevices. In this thesis, molecular simulations that employ a detailed atomistic description of the nanoscopic structures were used to understand the structure-transport property relationships in two novel classes of porous nanomaterials, namely, polymer/porous inorganic layered nanocomposite materials and single-walled metal oxide nanotubes, and provide predictions for the design of nanodevices using these nanomaterials. We employed molecular dynamics to study transport of gas molecules (in particular He, H2, N2 and O2) through a polydimethylsiloxane/porous layered silicate (AMH-3) nanocomposite membrane material as a function of its composition. Gas separation performance of the nanocomposite was found to be substantially enhanced for H2/N2 and H2/O2 compared to pure polymeric material due to the molecular sieving effect of AMH-3, suggesting the possibility of developing a new class of superior separation devices. We also developed force field parameters for layered aluminophosphates that are emerging as potential inorganic layers for construction of nanocomposite materials. We presented preliminary work on developing Transition State Approach-Monte Carlo simulation method for calculating gas transport properties of nanocomposite materials. We investigated in detail the diameter control phenomenon in single-walled metal oxide nanotubes using molecular dynamics simulations and demonstrated the existence of a thermodynamic 'handle' for tuning the nanotube diameters and derived a unique correlation between nanotube energy, composition, and diameter to precisely predict nanotube diameters. Finally, using a combination of molecular dynamics, monte carlo and sorption experiments, we investigated adsorption and diffusion properties of water in single-walled aluminosilicate nanotubes. We predicted high water fluxes in these nanotubes, due to short lengths, hydrophilic interior and near-bulk-water diffusivities. Overall, my research represents two examples of the progress in developing a predictive basis for the design and analysis of nanostructures for applications in separations, nanofluidics, and fuel cell technology.Ph.D.Committee Chair: Nair, Sankar; Committee Member: Koros, William; Committee Member: Ludovice, Peter; Committee Member: Meredith, Carson; Committee Member: Thio, Yonathan; Committee Member: Zhou, Mi

    Atomistic Simulation and Virtual Diffraction Characterization of Alumina Interfaces: Evaluating Structure and Stability for Predictive Physical Vapor Deposition Models

    Get PDF
    The objectives of this work are to investigate the structure and energetic stability of different alumina (Al2O3) phases using atomistic simulation and virtual diffraction characterization. To meet these objectives, this research performs molecular statics and molecular dynamics simulations employing the reactive force-field (ReaxFF) potential to model bulk, interface, and surface structures in the Ξ-, Îł-, Îș-, and α-Al2O3 system. Simulations throughout this study are characterized using a new virtual diffraction algorithm, developed and implemented for this work, that creates both selected area electron diffraction (SAED) and x-ray diffraction (XRD) line profiles without assuming prior knowledge of the crystal system. First, the transferability of the ReaxFF potential is evaluated by modelling different alumina bulk systems. ReaxFF is shown to correctly predict the energetic stability of α-Al2O3 among the crystalline alumina phases, but incorrectly predicts an even lower energy amorphous phase. Virtual XRD patterns uniquely identify each phase and validate the minimum energy bulk structures through experimental comparison. Second, stable and metastable alumina surfaces are studied at 0, 300, 500, and 700 K. ReaxFF predicts minimum energy surface structures and energies in good agreement with prior studies at 0 K; however, select surface models at 500 and 700 K undergo significant reconstructions caused by the unnatural bias for a lower-energy amorphous phase. Virtual SAED analysis performed on alumina surfaces allow advanced characterization and direct experimental validation of select models. Third, ReaxFF is used to model homophase and heterophase alumina interfaces at 0 K. Predicted minimum energy structures of α-Al2O3 interfaces show good agreement with prior works, which provides the foundation for the first atomistic study of metastable alumina grain boundaries and heterophase alumina interfaces. Virtual SAED patterns characterize select alumina interfaces and help guide the construction of low-energy heterophase alumina interfaces by providing insight into crystallographic compatibilities. Combined, the energetic data extracted from bulk, surface, and interface simulations as well as insights gained through virtual diffraction will aid the development of mesoscale predictive models of polycrystalline alumina formation during physical vapor deposition

    Molekulardynamische Untersuchungen heterogener Keimbildung

    Get PDF
    Heterogeneous nucleation phenomena, in particular the condensation of vapors in presence of a substrate, are studied by molecular dynamics simulations. The simulations reported to this date have paid little attention to the description on the substrate. Here the dynamics of the vapor phase and the surface are simultaneously treated. Two cases are studied: the condensation of argon and the condensation of platinum on polyethylene films. The fundamental difference between both systems is the relative strength of the adsorbate-substrate interactions. The United Atom Method is used to represent the interactions of methyl groups within the polymer. The properties of polyethylene in the bulk phase such as the glass transition temperature, the density and the formation of gauche defects in the crystalline phase can be well described with this model. The interactions between argon atoms can be well represented by the Lennard Jones potential. The Embedded Atom Method is used to describe interactions between platinum atoms since many body effects, important in metals, can be incorporated with a computation requirement similar to pair potentials. Cross interactions between different types of atoms and groups are here approximated by the Lennard Jones potential with Lorentz-Berthelot combining parameters. The aim of this investigation is to describe the dynamics of heterogeneous nucleation and to establish the variables which control the growth and structure formation of clusters on the surface, the nucleation rates, and possible modifications of the substrate during condensation. For this purpose, different conditions of the saturation of the vapor phase and temperature of the substrate were simulated in each of the systems studied. Stationary nucleation rates in vapor phase and on the surface are obtained from cluster size statistics using the method of Yasuoka and Matsumoto. Different growth mechanisms were observed in for the simulated systems. Argon tends to condense on the surface as two-dimensional islands which finally coalesce as layers on the polymer surface. Consistent with this type of growth the condensation in the regime of low saturated and undersaturated vapors can be explained by a two- dimensional model within the frame of the classical nucleation theory. Platinum clusters condense as three-dimensional islands and partially wet the polymer surface. For the first time the embedding of metal atoms and metal clusters growth into a polymer substrate, as observed in experiments, is attained by large-scale molecular simulations. Depending on their sizes, the platinum clusters can diffuse into the polymer matrix even at temperatures lower than the glass transition of the polymer. The routines used for the simulation and analysis have been specially developed for the systems studied. Among them are NpT and NVT ensemble molecular dynamics simulations for the preparation and equilibration of thin polymer films, simulations of condensation of argon and platinum on polyethylene films. Furthermore routines developed for the analysis of simulation results include the calculation of a) radial distribution functions, torsion angle distributions and density profiles for the characterization of polymers, b) algorithms for the recognition of clusters in bulk and on a surface and c) routines for the visualization of the performed simulations

    Development of Hybrid Deterministic-Statistical Models for Irradiation Influenced Microstructural Evolution.

    Full text link
    Ion irradiation holds promise as a cost-effective approach to developing structured nano--porous and nano--fiberous semiconductors. Irradiation of certain semiconductors leads to the development of these structures, with exception of the much desired silicon. Hybrid deterministic-statistical models were developed to better understand the dominating mechanisms during structuring. This dissertation focuses on the application of hybrid models to two different radiation damage behavior: (1) precipitate evolution in a binary two-phase system and (2) void nucleation induced nano--porous structuring. Phenomenological equations defining the deterministic behavior were formulated by considering the expected kinetic and phenomenological behavior. The statistical component of the models is based on the Potts Monte Carlo (PMC) method. It has been demonstrated that hybrid models efficiently simulate microstructural evolution, while retaining the correct kinetics and physics. The main achievement was the development of computational methods to simulate radiation induced microstructural evolution and highlight which processes and materials properties could be essential for nano--structuring. Radiation influenced precipitate evolution was modeled by coupling a set of non-linear partial differential equations to the PMC model. The simulations considered the effects of dose rate and interfacial energy. Precipitate growth becomes retarded with increased damage due to diffusion of the radiation defects countering capillarity driven precipitate growth. The effects of grain boundaries (GB) as sinks was studied by simulating precipitate growth in an irradiated bi-crystalline matrix. Qualitative comparison to experimental results suggest that precipitate coverage of the GB is due to kinetic considerations and increased interfacial energy effects. Void nucleation induced nano--porous/fiberous structuring was modeled by coupling rate theory equations, kinetic Monte Carlo swelling algorithm and the PMC model. Point defect (PD) diffusivities were parameterized to study their influence on nano--structuring. The model showed that PD kinetic considerations are able to describe the formation of nano--porous structures. As defects diffuse faster, void nucleation becomes limited due to the fast removal of the defects. It was shown that as the diffusivities' ratio diverges from unity, the microstructures become statistically similar and uniform. Consequently, the computational results suggest that nano--pore structuring require interstitials that are much faster than the slow diffusing vacancies, which accumulate and cluster into voids.PhDNuclear Engineering and Radiological SciencesUniversity of Michigan, Horace H. Rackham School of Graduate Studieshttp://deepblue.lib.umich.edu/bitstream/2027.42/111424/1/efrainhr_1.pd

    Shape Evolution of Nanostructures by Thermal and Ion Beam Processing: Modeling & Atomistic Simulations

    Get PDF
    Single-crystalline nanostructures often exhibit gradients of surface (and/or interface) curvature that emerge from fabrication and growth processes or from thermal fluctuations. Thus, the system-inherent capillary force can initiate morphological transformations during further processing steps or during operation at elevated temperature. Therefore and because of the ongoing miniaturization of functional structures which causes a general rise in surface-to-volume ratios, solid-state capillary phenomena will become increasingly important: On the one hand diffusion-mediated capillary processes can be of practical use in view of non-conventional nanostructure fabrication methods based on self-organization mechanisms, on the other hand they can destroy the integrity of nanostructures which can go along with the failure of functionality. Additionally, capillarity-induced shape transformations are effected and can thereby be controlled by applied fields and forces (guided or driven evolution). With these prospects and challenges at hand, formation and shape transformation of single-crystalline nanostructures due to the system-inherent capillary force in combination with external fields or forces are investigated in the frame of this dissertation by means of atomistic computer simulations. For the exploration (search, description, and prediction) of reaction pathways of nanostructure shape transformations, kinetic Monte Carlo (KMC) simulations are the method of choice. Since the employed KMC code is founded on a cellular automaton principle, the spatio-temporal development of lattice-based N-particle systems (N up to several million) can be followed for time spans of several orders of magnitude, while considering local phenomena due to atomic-scale effects like diffusion, nucleation, dissociation, or ballistic displacements. In this work, the main emphasis is put on nanostructures which have a cylindrical geometry, for example, nanowires (NWs), nanorods, nanotubes etc

    Development of Atomistic Potentials for Silicate Materials and Coarse-Grained Simulation of Self-Assembly at Surfaces

    Get PDF
    This thesis is composed of two parts. The first is a study of evolutionary strategies for parametrization of empirical potentials, and their application in development of a charge-transfer potential for silica. An evolutionary strategy was meta-optimized for use in empirical potential parametrization, and a new charge-transfer empirical model was developed for use with isobaric-isothermal ensemble molecular dynamics simulations. The second is a study of thermodynamics and self-assembly in a particular class of athermal two-dimensional lattice models. The effects of shape on self-assembly and thermodynamics for polyominoes and tetrominoes were examined. Many interesting results were observed, including complex clustering, non-ideal mixing, and phase transitions. In both parts, computational efficiency and performance were important goals, and this was reflected in method and program development
    • 

    corecore