Development of an Unstructured, Three-Dimensional Material Response Design Tool

NASA Technical Reports Server (NTRS)

Schulz, Joseph; Stern, Eric; Palmer, Grant; Muppidi, Suman; Schroeder, Olivia

2017-01-01

A preliminary verification and validation of a new material response model is presented. This model, Icarus, is intended to serve as a design tool for the thermal protection systems of re-entry vehicles. Currently, the capability of the model is limited to simulating the pyrolysis of a material as a result of the radiative and convective surface heating imposed on the material from the surrounding high enthalpy gas. Since the major focus behind the development of Icarus has been model extensibility, the hope is that additional physics can be quickly added. The extensibility is critical since thermal protection systems are becoming increasing complex, e.g. woven carbon polymers. Additionally, as a three-dimensional, unstructured, finite-volume model, Icarus is capable of modeling complex geometries as well as multi-dimensional physics, which have been shown to be important in some scenarios and are not captured by one-dimensional models. In this paper, the mathematical and numerical formulation is presented followed by a discussion of the software architecture and some preliminary verification and validation studies.

Rheological and physical characteristics of crustal-scaled materials for centrifuge analogue modelling

NASA Astrophysics Data System (ADS)

Waffle, Lindsay; Godin, Laurent; Harris, Lyal B.; Kontopoulou, M.

2016-05-01

We characterize a set of analogue materials used for centrifuge analogue modelling simulating deformation at different levels in the crust simultaneously. Specifically, we improve the rheological characterization in the linear viscoelastic region of materials for the lower and middle crust, and cohesive synthetic sands without petroleum-binding agents for the upper crust. Viscoelastic materials used in centrifuge analogue modelling demonstrate complex dynamic behaviour, so viscosity alone is insufficient to determine if a material will be an effective analogue. Two series of experiments were conducted using an oscillating bi-conical plate rheometer to measure the storage and loss moduli and complex viscosities of several modelling clays and silicone putties. Tested materials exhibited viscoelastic and shear-thinning behaviour. The silicone putties and some modelling clays demonstrated viscous-dominant behaviour and reached Newtonian plateaus at strain rates < 0.5 × 10-2 s-1, while other modelling clays demonstrated elastic-dominant power-law relationships. Based on these results, the elastic-dominant modelling clay is recommended as an analogue for basement cratons. Inherently cohesive synthetic sands produce fine-detailed fault and fracture patterns, and developed thrust, strike-slip, and extensional faults in simple centrifuge test models. These synthetic sands are recommended as analogues for the brittle upper crust. These new results increase the accuracy of scaling analogue models to prototype. Additionally, with the characterization of three new materials, we propose a complete lithospheric profile of analogue materials for centrifuge modelling, allowing future studies to replicate a broader range of crustal deformation behaviours.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Yan; Cheng, Yongqiang; Li, Juchuan

Transition metal (TM) substitution has been widely applied to change complex oxides crystal structures to create high energy density electrodes materials in high performance rechargeable lithium-ion batteries. The complex local structure in the oxides imparted by the TM arrangement often impacts their electrochemical behaviors by influencing the diffusion and intercalation of lithium. Here, a major discrepancy is demonstrated between the global and local structures of the promising high energy density and high voltage LiNi 0.5Mn 1.5O 4 spinel cathode material that contradicts the existing structural models. A new single-phase lattice-cell orientation disorder model is proposed as the mechanism for themore » local ordering that explains how the inhomogeneous local distortions and the coherent connection give rise to the global structure in the complex oxide. As a result, the single-phase model is consistent with the electrochemical behavior observation of the materials.« less

Material and Stress Rotations: Anticipating the 1992 Landers, CA Earthquake

NASA Astrophysics Data System (ADS)

Nur, A. M.

2014-12-01

"Rotations make nonsense of the two-dimensional reconstructions that are still so popular among structural geologists". (McKenzie, 1990, p. 109-110) I present a comprehensive tectonic model for the strike-slip fault geometry, seismicity, material rotation, and stress rotation, in which new, optimally oriented faults can form when older ones have rotated about a vertical axis out of favorable orientations. The model was successfully tested in the Mojave region using stress rotation and three independent data sets: the alignment of epicenters and fault plane solutions from the six largest central Mojave earthquakes since 1947, material rotations inferred from paleomagnetic declination anomalies, and rotated dike strands of the Independence dike swarm. The model led not only to the anticipation of the 1992 M7.3 Landers, CA earthquake but also accounts for the great complexity of the faulting and seismicity of this event. The implication of this model for crustal deformation in general is that rotations of material (faults and the blocks between them) and of stress provide the key link between the complexity of faults systems in-situ and idealized mechanical theory of faulting. Excluding rotations from the kinematical and mechanical analysis of crustal deformation makes it impossible to explain the complexity of what geologists see in faults, or what seismicity shows us about active faults. However, when we allow for rotation of material and stress, Coulomb's law becomes consistent with the complexity of faults and faulting observed in situ.

Computational Modeling of Multi-Scale Material Features in Cement Paste - An Overview

DTIC Science & Technology

2015-05-25

and concrete ; though commonly used are one of the most complex in terms of material morphology and structure than most materials, for example...across the multiple scales are required. In this paper, recent work from our research group on the nano to continuum level modeling of cementitious...of our research work consisting of, • Molecular Dynamics (MD) modeling for the nano scale features of the cementitious material chemistry. • Micro

Three-Dimensional High Fidelity Progressive Failure Damage Modeling of NCF Composites

NASA Technical Reports Server (NTRS)

Aitharaju, Venkat; Aashat, Satvir; Kia, Hamid G.; Satyanarayana, Arunkumar; Bogert, Philip B.

2017-01-01

Performance prediction of off-axis laminates is of significant interest in designing composite structures for energy absorption. Phenomenological models available in most of the commercial programs, where the fiber and resin properties are smeared, are very efficient for large scale structural analysis, but lack the ability to model the complex nonlinear behavior of the resin and fail to capture the complex load transfer mechanisms between the fiber and the resin matrix. On the other hand, high fidelity mesoscale models, where the fiber tows and matrix regions are explicitly modeled, have the ability to account for the complex behavior in each of the constituents of the composite. However, creating a finite element model of a larger scale composite component could be very time consuming and computationally very expensive. In the present study, a three-dimensional mesoscale model of non-crimp composite laminates was developed for various laminate schemes. The resin material was modeled as an elastic-plastic material with nonlinear hardening. The fiber tows were modeled with an orthotropic material model with brittle failure. In parallel, new stress based failure criteria combined with several damage evolution laws for matrix stresses were proposed for a phenomenological model. The results from both the mesoscale and phenomenological models were compared with the experiments for a variety of off-axis laminates.

Chemical modeling of boron adsorption by humic materials using the constant capacitance model

USDA-ARS?s Scientific Manuscript database

The constant capacitance surface complexation model was used to describe B adsorption behavior on reference Aldrich humic acid, humic acids from various soil environments, and dissolved organic matter extracted from sewage effluents. The reactive surface functional groups on the humic materials wer...

First-principles theory of doping in layered oxide electrode materials

NASA Astrophysics Data System (ADS)

Hoang, Khang

2017-12-01

Doping lithium-ion battery electrode materials Li M O2 (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides LiCoO2, LiNiO2, and LiMnO2 lightly doped with transition-metal (Fe, Co, Ni, Mn) and non-transition-metal (Mg, Al) impurities using hybrid-density-functional defect calculations. We find that the lattice site preference is dependent on both the dopant's charge and spin states, which are coupled strongly to the local lattice environment and can be affected by the presence of codopant(s), and the relative abundance of the host compound's constituting elements in the synthesis environment. On the basis of the structure and energetics of the impurities and their complexes with intrinsic point defects, we determine all possible low-energy impurity-related defect complexes, thus providing defect models for further analyses of the materials. From a materials modeling perspective, these lightly doped compounds also serve as model systems for understanding the more complex, mixed-metal, Li M O2 -based battery cathode materials.

Material model for physically based rendering

NASA Astrophysics Data System (ADS)

Robart, Mathieu; Paulin, Mathias; Caubet, Rene

1999-09-01

In computer graphics, a complete knowledge of the interactions between light and a material is essential to obtain photorealistic pictures. Physical measurements allow us to obtain data on the material response, but are limited to industrial surfaces and depend on measure conditions. Analytic models do exist, but they are often inadequate for common use: the empiric ones are too simple to be realistic, and the physically-based ones are often to complex or too specialized to be generally useful. Therefore, we have developed a multiresolution virtual material model, that not only describes the surface of a material, but also its internal structure thanks to distribution functions of microelements, arranged in layers. Each microelement possesses its own response to an incident light, from an elementary reflection to a complex response provided by its inner structure, taking into account geometry, energy, polarization, . . ., of each light ray. This model is virtually illuminated, in order to compute its response to an incident radiance. This directional response is stored in a compressed data structure using spherical wavelets, and is destined to be used in a rendering model such as directional radiosity.

Computational Process Modeling for Additive Manufacturing (OSU)

NASA Technical Reports Server (NTRS)

Bagg, Stacey; Zhang, Wei

2015-01-01

Powder-Bed Additive Manufacturing (AM) through Direct Metal Laser Sintering (DMLS) or Selective Laser Melting (SLM) is being used by NASA and the Aerospace industry to "print" parts that traditionally are very complex, high cost, or long schedule lead items. The process spreads a thin layer of metal powder over a build platform, then melts the powder in a series of welds in a desired shape. The next layer of powder is applied, and the process is repeated until layer-by-layer, a very complex part can be built. This reduces cost and schedule by eliminating very complex tooling and processes traditionally used in aerospace component manufacturing. To use the process to print end-use items, NASA seeks to understand SLM material well enough to develop a method of qualifying parts for space flight operation. Traditionally, a new material process takes many years and high investment to generate statistical databases and experiential knowledge, but computational modeling can truncate the schedule and cost -many experiments can be run quickly in a model, which would take years and a high material cost to run empirically. This project seeks to optimize material build parameters with reduced time and cost through modeling.

Material Models and Properties in the Finite Element Analysis of Knee Ligaments: A Literature Review

PubMed Central

Galbusera, Fabio; Freutel, Maren; Dürselen, Lutz; D’Aiuto, Marta; Croce, Davide; Villa, Tomaso; Sansone, Valerio; Innocenti, Bernardo

2014-01-01

Knee ligaments are elastic bands of soft tissue with a complex microstructure and biomechanics, which are critical to determine the kinematics as well as the stress bearing behavior of the knee joint. Their correct implementation in terms of material models and properties is therefore necessary in the development of finite element models of the knee, which has been performed for decades for the investigation of both its basic biomechanics and the development of replacement implants and repair strategies for degenerative and traumatic pathologies. Indeed, a wide range of element types and material models has been used to represent knee ligaments, ranging from elastic unidimensional elements to complex hyperelastic three-dimensional structures with anatomically realistic shapes. This paper systematically reviews literature studies, which described finite element models of the knee, and summarizes the approaches, which have been used to model the ligaments highlighting their strengths and weaknesses. PMID:25478560

Hierarchical Model for the Analysis of Scattering Data of Complex Materials

DOE PAGES

Oyedele, Akinola; Mcnutt, Nicholas W.; Rios, Orlando; ...

2016-05-16

Interpreting the results of scattering data for complex materials with a hierarchical structure in which at least one phase is amorphous presents a significant challenge. Often the interpretation relies on the use of large-scale molecular dynamics (MD) simulations, in which a structure is hypothesized and from which a radial distribution function (RDF) can be extracted and directly compared against an experimental RDF. This computationally intensive approach presents a bottleneck in the efficient characterization of the atomic structure of new materials. Here, we propose and demonstrate an approach for a hierarchical decomposition of the RDF in which MD simulations are replacedmore » by a combination of tractable models and theory at the atomic scale and the mesoscale, which when combined yield the RDF. We apply the procedure to a carbon composite, in which graphitic nanocrystallites are distributed in an amorphous domain. We compare the model with the RDF from both MD simulation and neutron scattering data. Ultimately, this procedure is applicable for understanding the fundamental processing-structure-property relationships in complex magnetic materials.« less

Report for MaRIE Drivers Workshop on needs for energetic material's studies.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Specht, Paul Elliott

Energetic materials (i.e. explosives, propellants, and pyrotechnics) have complex mesoscale features that influence their dynamic response. Direct measurement of the complex mechanical, thermal, and chemical response of energetic materials is critical for improving computational models and enabling predictive capabilities. Many of the physical phenomena of interest in energetic materials cover time and length scales spanning several orders of magnitude. Examples include chemical interactions in the reaction zone, the distribution and evolution of temperature fields, mesoscale deformation in heterogeneous systems, and phase transitions. This is particularly true for spontaneous phenomena, like thermal cook-off. The ability for MaRIE to capture multiple lengthmore » scales and stochastic phenomena can significantly advance our understanding of energetic materials and yield more realistic, predictive models.« less

Modeling Dynamic Anisotropic Behaviour and Spall Failure in Commercial Aluminium Alloys AA7010

NASA Astrophysics Data System (ADS)

Mohd Nor, M. K.; Ma'at, N.; Ho, C. S.

2018-04-01

This paper presents a finite strain constitutive model to predict a complex elastoplastic deformation behaviour involves very high pressures and shockwaves in orthotropic materials of aluminium alloys. The previous published constitutive model is used as a reference to start the development in this work. The proposed formulation that used a new definition of Mandel stress tensor to define Hill's yield criterion and a new shock equation of state (EOS) of the generalised orthotropic pressure is further enhanced with Grady spall failure model to closely predict shockwave propagation and spall failure in the chosen commercial aluminium alloy. This hyperelastic-plastic constitutive model is implemented as a new material model in the Lawrence Livermore National Laboratory (LLNL)-DYNA3D code of UTHM's version, named Material Type 92 (Mat92). The implementations of a new EOS of the generalised orthotropic pressure including the spall failure are also discussed in this paper. The capability of the proposed constitutive model to capture the complex behaviour of the selected material is validated against range of Plate Impact Test data at 234, 450 and 895 ms-1 impact velocities.

Hydrolysis kinetics in anaerobic degradation of particulate organic material: an overview.

PubMed

Vavilin, V A; Fernandez, B; Palatsi, J; Flotats, X

2008-01-01

The applicability of different kinetics to the hydrolysis of particulate organic material in anaerobic digestion is discussed. Hydrolysis has traditionally been modelled according to the first-order kinetics. For complex substrate, the first-order kinetics should be modified in order to take into account hardly degradable material. It has been shown that models in which hydrolysis is coupled to the growth of hydrolytic bacteria work well at high or at fluctuant organic loading. In particular, the surface-related two-phase and the Contois models showed good fits to experimental data from a wide range of organic waste. Both models tend to the first-order kinetics at a high biomass-to-waste ratio and, for this reason, they can be considered as more general models. Examples on different inhibition processes that might affect the degradation of solid waste are reported. Acetogenesis or methanogenesis might be the rate-limiting stages in complex waste. In such cases, stimulation of hydrolysis (mechanically, chemically or biologically) may lead to a further inhibition of these stages, which ultimately affects hydrolysis as well. Since the hydrolysis process is characterized by surface and transport phenomena, new developments in spatially distributed models are considered fundamental to provide new insights in this complex process.

The Material Point Method and Simulation of Wave Propagation in Heterogeneous Media

NASA Astrophysics Data System (ADS)

Bardenhagen, S. G.; Greening, D. R.; Roessig, K. M.

2004-07-01

The mechanical response of polycrystalline materials, particularly under shock loading, is of significant interest in a variety of munitions and industrial applications. Homogeneous continuum models have been developed to describe material response, including Equation of State, strength, and reactive burn models. These models provide good estimates of bulk material response. However, there is little connection to underlying physics and, consequently, they cannot be applied far from their calibrated regime with confidence. Both explosives and metals have important structure at the (energetic or single crystal) grain scale. The anisotropic properties of the individual grains and the presence of interfaces result in the localization of energy during deformation. In explosives energy localization can lead to initiation under weak shock loading, and in metals to material ejecta under strong shock loading. To develop accurate, quantitative and predictive models it is imperative to develop a sound physical understanding of the grain-scale material response. Numerical simulations are performed to gain insight into grain-scale material response. The Generalized Interpolation Material Point Method family of numerical algorithms, selected for their robust treatment of large deformation problems and convenient framework for implementing material interface models, are reviewed. A three-dimensional simulation of wave propagation through a granular material indicates the scale and complexity of a representative grain-scale computation. Verification and validation calculations on model bimaterial systems indicate the minimum numerical algorithm complexity required for accurate simulation of wave propagation across material interfaces and demonstrate the importance of interfacial decohesion. Preliminary results are presented which predict energy localization at the grain boundary in a metallic bicrystal.

An atom is known by the company it keeps: Content, representation and pedagogy within the epistemic revolution of the complexity sciences

NASA Astrophysics Data System (ADS)

Blikstein, Paulo

The goal of this dissertation is to explore relations between content, representation, and pedagogy, so as to understand the impact of the nascent field of complexity sciences on science, technology, engineering and mathematics (STEM) learning. Wilensky & Papert coined the term "structurations" to express the relationship between knowledge and its representational infrastructure. A change from one representational infrastructure to another they call a "restructuration." The complexity sciences have introduced a novel and powerful structuration: agent-based modeling. In contradistinction to traditional mathematical modeling, which relies on equational descriptions of macroscopic properties of systems, agent-based modeling focuses on a few archetypical micro-behaviors of "agents" to explain emergent macro-behaviors of the agent collective. Specifically, this dissertation is about a series of studies of undergraduate students' learning of materials science, in which two structurations are compared (equational and agent-based), consisting of both design research and empirical evaluation. I have designed MaterialSim, a constructionist suite of computer models, supporting materials and learning activities designed within the approach of agent-based modeling, and over four years conducted an empirical inves3 tigation of an undergraduate materials science course. The dissertation is comprised of three studies: Study 1 - diagnosis . I investigate current representational and pedagogical practices in engineering classrooms. Study 2 - laboratory studies. I investigate the cognition of students engaging in scientific inquiry through programming their own scientific models. Study 3 - classroom implementation. I investigate the characteristics, advantages, and trajectories of scientific content knowledge that is articulated in epistemic forms and representational infrastructures unique to complexity sciences, as well as the feasibility of the integration of constructionist, agent-based learning environments in engineering classrooms. Data sources include classroom observations, interviews, videotaped sessions of model-building, questionnaires, analysis of computer-generated logfiles, and quantitative and qualitative analysis of artifacts. Results shows that (1) current representational and pedagogical practices in engineering classrooms were not up to the challenge of the complex content being taught, (2) by building their own scientific models, students developed a deeper understanding of core scientific concepts, and learned how to better identify unifying principles and behaviors in materials science, and (3) programming computer models was feasible within a regular engineering classroom.

Shock Wave Propagation in Cementitious Materials at Micro/Meso Scales

NASA Astrophysics Data System (ADS)

Rajendran, Arunachalam

2015-06-01

The mechanical and constitutive response of materials like cement, and bio materials like fish scale and abalone shell is very complex due to heterogeneities that are inherently present in the nano and microstructures. The intrinsic constitutive behaviors are driven by the chemical composition and the molecular, micro, and meso structures. Therefore, it becomes important to identify the material genome as the building block for the material. For instance, in cementitious materials, the genome of C-S-H phase (the glue or the paste) that holds the various clinkers, such as the dicalcium silicate, tricalcium silicate, calcium ferroaluminates, and others is extremely complex. Often mechanical behaviors of C-S-H type materials are influenced by the chemistry and the structures at all nano to micro length scales. By explicitly modeling the molecular structures using appropriate potentials, it is then possible to compute the elastic tensor from molecular dynamics simulations using all atom method. The elastic tensors for the C-S-H gel and other clinkers are determined using the software suite ``Accelrys Materials Studio.'' A strain rate dependent, fracture mechanics based tensile damage model has been incorporated into ABAQUS finite element code to model spall evolution in the heterogeneous cementitious material with all constituents explicitly modeled through one micron element resolution. This paper presents results from nano/micro/meso scale analyses of shock wave propagation in a heterogeneous cementitious material using both molecular dynamic and finite element codes.

Numerical simulation of asphalt mixtures fracture using continuum models

NASA Astrophysics Data System (ADS)

Szydłowski, Cezary; Górski, Jarosław; Stienss, Marcin; Smakosz, Łukasz

2018-01-01

The paper considers numerical models of fracture processes of semi-circular asphalt mixture specimens subjected to three-point bending. Parameter calibration of the asphalt mixture constitutive models requires advanced, complex experimental test procedures. The highly non-homogeneous material is numerically modelled by a quasi-continuum model. The computational parameters are averaged data of the components, i.e. asphalt, aggregate and the air voids composing the material. The model directly captures random nature of material parameters and aggregate distribution in specimens. Initial results of the analysis are presented here.

Shock Sensitivity of energetic materials

NASA Technical Reports Server (NTRS)

Kim, K.

1980-01-01

Viscoplastic deformation is examined as the principal source of hot energy. Some shock sensitivity data on a proposed model is explained. A hollow sphere model is used to approximate complex porous matrix of energetic materials. Two pieces of shock sensitivity data are qualitatively compared with results of the proposed model. The first is the p2 tau law. The second is the desensitization of energetic materials by a ramp wave applied stress. An approach to improve the model based on experimental observations is outlined.

Modeling of Damage Initiation and Progression in a SiC/SiC Woven Ceramic Matrix Composite

NASA Technical Reports Server (NTRS)

Mital, Subodh K.; Goldberg, Robert K.; Bonacuse, Peter J.

2012-01-01

The goal of an ongoing project at NASA Glenn is to investigate the effects of the complex microstructure of a woven ceramic matrix composite and its variability on the effective properties and the durability of the material. Detailed analysis of these complex microstructures may provide clues for the material scientists who `design the material? or to structural analysts and designers who `design with the material? regarding damage initiation and damage propagation. A model material system, specifically a five-harness satin weave architecture CVI SiC/SiC composite composed of Sylramic-iBN fibers and a SiC matrix, has been analyzed. Specimens of the material were serially sectioned and polished to capture the detailed images of fiber tows, matrix and porosity. Open source analysis tools were used to isolate various constituents and finite elements models were then generated from simplified models of those images. Detailed finite element analyses were performed that examine how the variability in the local microstructure affected the macroscopic behavior as well as the local damage initiation and progression. Results indicate that the locations where damage initiated and propagated is linked to specific microstructural features.

Application of surface complexation models to anion adsorption by natural materials.

PubMed

Goldberg, Sabine

2014-10-01

Various chemical models of ion adsorption are presented and discussed. Chemical models, such as surface complexation models, provide a molecular description of anion adsorption reactions using an equilibrium approach. Two such models, the constant capacitance model and the triple layer model, are described in the present study. Characteristics common to all the surface complexation models are equilibrium constant expressions, mass and charge balances, and surface activity coefficient electrostatic potential terms. Methods for determining parameter values for surface site density, capacitances, and surface complexation constants also are discussed. Spectroscopic experimental methods of establishing ion adsorption mechanisms include vibrational spectroscopy, nuclear magnetic resonance spectroscopy, electron spin resonance spectroscopy, X-ray absorption spectroscopy, and X-ray reflectivity. Experimental determinations of point of zero charge shifts and ionic strength dependence of adsorption results and molecular modeling calculations also can be used to deduce adsorption mechanisms. Applications of the surface complexation models to heterogeneous natural materials, such as soils, using the component additivity and the generalized composite approaches are described. Emphasis is on the generalized composite approach for predicting anion adsorption by soils. Continuing research is needed to develop consistent and realistic protocols for describing ion adsorption reactions on soil minerals and soils. The availability of standardized model parameter databases for use in chemical speciation-transport models is critical. Published 2014 Wiley Periodicals Inc. on behalf of SETAC. This article is a US Government work and as such, is in the public domain in the in the United States of America.

Nonlinear oscillatory rheology and structure of wormlike micellar solutions and colloidal suspensions

NASA Astrophysics Data System (ADS)

Gurnon, Amanda Kate

The complex, nonlinear flow behavior of soft materials transcends industrial applications, smart material design and non-equilibrium thermodynamics. A long-standing, fundamental challenge in soft-matter science is establishing a quantitative connection between the deformation field, local microstructure and macroscopic dynamic flow properties i.e., the rheology. Soft materials are widely used in consumer products and industrial processes including energy recovery, surfactants for personal healthcare (e.g. soap and shampoo), coatings, plastics, drug delivery, medical devices and therapeutics. Oftentimes, these materials are processed by, used during, or exposed to non-equilibrium conditions for which the transient response of the complex fluid is critical. As such, designing new dynamic experiments is imperative to testing these materials and further developing micromechanical models to predict their transient response. Two of the most common classes of these soft materials stand as the focus of the present research; they are: solutions of polymer-like micelles (PLM or also known as wormlike micelles, WLM) and concentrated colloidal suspensions. In addition to their varied applications these two different classes of soft materials are also governed by different physics. In contrast, to the shear thinning behavior of the WLMs at high shear rates, the near hard-sphere colloidal suspensions are known to display increases, sometimes quite substantial, in viscosity (known as shear thickening). The stress response of these complex fluids derive from the shear-induced microstructure, thus measurements of the microstructure under flow are critical for understanding the mechanisms underlying the complex, nonlinear rheology of these complex fluids. A popular micromechanical model is reframed from its original derivation for predicting steady shear rheology of polymers and WLMs to be applicable to weakly nonlinear oscillatory shear flow. The validity, utility and limits of this constitutive model are tested by comparison with experiments on model WLM solutions. Further comparisons to the nonlinear oscillatory shear responses measured from colloidal suspensions establishes this analysis as a promising, quantitative method for understanding the underlying mechanisms responsible for the nonlinear dynamic response of complex fluids. A new experimental technique is developed to measure the microstructure of complex fluids during steady and transient shear flow using small-angle neutron scattering (SANS). The Flow-SANS experimental method is now available to the broader user communities at the NIST Center for Neutron Research, Gaithersburg, MD and the Institut Laue-Langevin, Grenoble, France. Using this new method, a model shear banding WLM solution is interrogated under steady and oscillatory shear. For the first time, the flow-SANS methods identify new metastable states for shear banding WLM solutions, thus establishing the method as capable of probing new states not accessible using traditional steady or linear oscillatory shear methods. The flow-induced three-dimensional microstructure of a colloidal suspension under steady and dynamic oscillatory shear is also measured using these rheo- and flow-SANS methods. A new structure state is identified in the shear thickening regime that proves critical for defining the "hydrocluster" microstructure state of the suspension that is responsible for shear thickening. For both the suspensions and the WLM solutions, stress-SANS rules with the measured microstructures define the individual stress components arising separately from conservative and hydrodynamic forces and these are compared with the macroscopic rheology. Analysis of these results defines the crucial length- and time-scales of the transient microstructure response. The novel dynamic microstructural measurements presented in this dissertation provide new insights into the complexities of shear thickening and shear banding flow phenomena, which are effects observed more broadly across many different types of soft materials. Consequently, the microstructure-rheology property relationships developed for these two classes of complex fluids will aid in the testing and advancement of micromechanical constitutive model development, smart material design, industrial processing and fundamental non-equilibrium thermodynamic research of a broad range of soft materials.

A meta-model analysis of a finite element simulation for defining poroelastic properties of intervertebral discs.

PubMed

Nikkhoo, Mohammad; Hsu, Yu-Chun; Haghpanahi, Mohammad; Parnianpour, Mohamad; Wang, Jaw-Lin

2013-06-01

Finite element analysis is an effective tool to evaluate the material properties of living tissue. For an interactive optimization procedure, the finite element analysis usually needs many simulations to reach a reasonable solution. The meta-model analysis of finite element simulation can be used to reduce the computation of a structure with complex geometry or a material with composite constitutive equations. The intervertebral disc is a complex, heterogeneous, and hydrated porous structure. A poroelastic finite element model can be used to observe the fluid transferring, pressure deviation, and other properties within the disc. Defining reasonable poroelastic material properties of the anulus fibrosus and nucleus pulposus is critical for the quality of the simulation. We developed a material property updating protocol, which is basically a fitting algorithm consisted of finite element simulations and a quadratic response surface regression. This protocol was used to find the material properties, such as the hydraulic permeability, elastic modulus, and Poisson's ratio, of intact and degenerated porcine discs. The results showed that the in vitro disc experimental deformations were well fitted with limited finite element simulations and a quadratic response surface regression. The comparison of material properties of intact and degenerated discs showed that the hydraulic permeability significantly decreased but Poisson's ratio significantly increased for the degenerated discs. This study shows that the developed protocol is efficient and effective in defining material properties of a complex structure such as the intervertebral disc.

Complexation of Cd, Ni, and Zn by DOC in polluted groundwater: A comparison of approaches using resin exchange, aquifer material sorption, and computer speciation models (WHAM and MINTEQA2)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christensen, J.B.; Christensen, T.H.

1999-11-01

Complexation of cadmium (Cd), nickel (Ni), and zinc (Zn) by dissolved organic carbon (DOC) in leachate-polluted groundwater was measured using a resin equilibrium method and an aquifer material sorption technique. The first method is commonly used in complexation studies, while the second method better represents aquifer conditions. The two approaches gave similar results. Metal-DOC complexation was measured over a range of DOC concentrations using the resin equilibrium method, and the results were compared to simulations made by two speciation models containing default databases on metal-DOC complexes (WHAM and MINTEQA2). The WHAM model gave reasonable estimates of Cd and Ni complexationmore » by DOC for both leachate-polluted groundwater samples. The estimated effect of complexation differed less than 50% from the experimental values corresponding to a deviation on the activity of the free metal ion of a factor of 2.5. The effect of DOC complexation for Zn was largely overestimated by the WHAM model, and it was found that using a binding constant of 1.7 instead of the default value of 1.3 would improve the fit between the simulations and experimental data. The MINTEQA2 model gave reasonable predictions of the complexation of Cd and Zn by DOC, whereas deviations in the estimated activity of the free Ni{sup 2+} ion as compared to experimental results are up to a factor of 5.« less

Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blank, Beatrix; Kirchartz, Thomas; Lany, Stephan

The success of recently discovered absorber materials for photovoltaic applications has been generating increasing interest in systematic materials screening over the last years. However, the key for a successful materials screening is a suitable selection metric that goes beyond the Shockley-Queisser theory that determines the thermodynamic efficiency limit of an absorber material solely by its band-gap energy. Here, we develop a selection metric to quantify the potential photovoltaic efficiency of a material. Our approach is compatible with detailed balance and applicable in computational and experimental materials screening. We use the complex refractive index to calculate radiative and nonradiative efficiency limitsmore » and the respective optimal thickness in the high mobility limit. We also compare our model to the widely applied selection metric by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] with respect to their dependence on thickness, internal luminescence quantum efficiency, and refractive index. Finally, the model is applied to complex refractive indices calculated via electronic structure theory.« less

Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis

DOE PAGES

Blank, Beatrix; Kirchartz, Thomas; Lany, Stephan; ...

2017-08-31

The success of recently discovered absorber materials for photovoltaic applications has been generating increasing interest in systematic materials screening over the last years. However, the key for a successful materials screening is a suitable selection metric that goes beyond the Shockley-Queisser theory that determines the thermodynamic efficiency limit of an absorber material solely by its band-gap energy. Here, we develop a selection metric to quantify the potential photovoltaic efficiency of a material. Our approach is compatible with detailed balance and applicable in computational and experimental materials screening. We use the complex refractive index to calculate radiative and nonradiative efficiency limitsmore » and the respective optimal thickness in the high mobility limit. We also compare our model to the widely applied selection metric by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] with respect to their dependence on thickness, internal luminescence quantum efficiency, and refractive index. Finally, the model is applied to complex refractive indices calculated via electronic structure theory.« less

Multi-scale modelling of rubber-like materials and soft tissues: an appraisal

PubMed Central

Puglisi, G.

2016-01-01

We survey, in a partial way, multi-scale approaches for the modelling of rubber-like and soft tissues and compare them with classical macroscopic phenomenological models. Our aim is to show how it is possible to obtain practical mathematical models for the mechanical behaviour of these materials incorporating mesoscopic (network scale) information. Multi-scale approaches are crucial for the theoretical comprehension and prediction of the complex mechanical response of these materials. Moreover, such models are fundamental in the perspective of the design, through manipulation at the micro- and nano-scales, of new polymeric and bioinspired materials with exceptional macroscopic properties. PMID:27118927

Determination of elastomeric foam parameters for simulations of complex loading.

PubMed

Petre, M T; Erdemir, A; Cavanagh, P R

2006-08-01

Finite element (FE) analysis has shown promise for the evaluation of elastomeric foam personal protection devices. Although appropriate representation of foam materials is necessary in order to obtain realistic simulation results, material definitions used in the literature vary widely and often fail to account for the multi-mode loading experienced by these devices. This study aims to provide a library of elastomeric foam material parameters that can be used in FE simulations of complex loading scenarios. Twelve foam materials used in footwear were tested in uni-axial compression, simple shear and volumetric compression. For each material, parameters for a common compressible hyperelastic material model used in FE analysis were determined using: (a) compression; (b) compression and shear data; and (c) data from all three tests. Material parameters and Drucker stability limits for the best fits are provided with their associated errors. The material model was able to reproduce deformation modes for which data was provided during parameter determination but was unable to predict behavior in other deformation modes. Simulation results were found to be highly dependent on the extent of the test data used to determine the parameters in the material definition. This finding calls into question the many published results of simulations of complex loading that use foam material parameters obtained from a single mode of testing. The library of foam parameters developed here presents associated errors in three deformation modes that should provide for a more informed selection of material parameters.

Numerical Modelling of the Compressive and Tensile Response of Glass and Ceramic under High Pressure Dynamic Loading

NASA Astrophysics Data System (ADS)

Clegg, Richard A.; Hayhurst, Colin J.

1999-06-01

Ceramic materials, including glass, are commonly used as ballistic protection materials. The response of a ceramic to impact, perforation and penetration is complex and difficult and/or expensive to instrument for obtaining detailed physical data. This paper demonstrates how a hydrocode, such as AUTODYN, can be used to aid in the understanding of the response of brittle materials to high pressure impact loading and thus promote an efficient and cost effective design process. Hydrocode simulations cannot be made without appropriate characterisation of the material. Because of the complexitiy of the response of ceramic materials this often requires a number of complex material tests. Here we present a methodology for using the results of flyer plate tests, in conjunction with numerical simulations, to derive input to the Johnson-Holmquist material model for ceramics. Most of the research effort in relation to the development of hydrocode material models for ceramics has concentrated on the material behaviour under compression and shear. While the penetration process is dominated by these aspects of the material response, the final damaged state of the material can be significantly influenced by the tensile behaviour. Modelling of the final damage state is important since this is often the only physical information which is available. In this paper we present a unique implementation, in a hydrocode, for improved modelling of brittle materials in the tensile regime. Tensile failure initiation is based on any combination of principal stress or strain while the post-failure tensile response of the material is controlled through a Rankine plasticity damaging failure surface. The tensile failure surface can be combined with any of the traditional plasticity and/or compressive damage models. Finally, the models and data are applied in both traditional grid based Lagrangian and Eulerian solution techniques and the relativley new SPH (Smooth Particle Hydrodynamics) meshless technique. Simulations of long rod impacts onto ceramic faced armour and hypervelocity impacts on glass solar array space structures are presented and compared with experiments.

Finite Dimensional Approximations for Continuum Multiscale Problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berlyand, Leonid

2017-01-24

The completed research project concerns the development of novel computational techniques for modeling nonlinear multiscale physical and biological phenomena. Specifically, it addresses the theoretical development and applications of the homogenization theory (coarse graining) approach to calculation of the effective properties of highly heterogenous biological and bio-inspired materials with many spatial scales and nonlinear behavior. This theory studies properties of strongly heterogeneous media in problems arising in materials science, geoscience, biology, etc. Modeling of such media raises fundamental mathematical questions, primarily in partial differential equations (PDEs) and calculus of variations, the subject of the PI’s research. The focus of completed researchmore » was on mathematical models of biological and bio-inspired materials with the common theme of multiscale analysis and coarse grain computational techniques. Biological and bio-inspired materials offer the unique ability to create environmentally clean functional materials used for energy conversion and storage. These materials are intrinsically complex, with hierarchical organization occurring on many nested length and time scales. The potential to rationally design and tailor the properties of these materials for broad energy applications has been hampered by the lack of computational techniques, which are able to bridge from the molecular to the macroscopic scale. The project addressed the challenge of computational treatments of such complex materials by the development of a synergistic approach that combines innovative multiscale modeling/analysis techniques with high performance computing.« less

Innovation Study for Laser Cutting of Complex Geometries with Paper Materials

NASA Astrophysics Data System (ADS)

Happonen, A.; Stepanov, A.; Piili, H.; Salminen, A.

Even though technology for laser cutting of paper materials has existed for over 30 years, it seems that results of applications of this technology and possibilities of laser cutting systems are not easily available. The aim of this study was to analyze the feasibility of the complex geometry laser cutting of paper materials and to analyze the innovation challenges and potential of current laser cutting technologies offer. This research studied the potential and possible challenges in applying CO2 laser cutting technology for cutting of paper materials in current supply chains trying to fulfil the changing needs of customer in respect of shape, fast response during rapid delivery cycle. The study is focused on examining and analyzing the different possibilities of laser cutting of paper material in application area of complex low volume geometry cutting. The goal of this case was to analyze the feasibility of the laser cutting from technical, quality and implementation points of view and to discuss availability of new business opportunities. It was noticed that there are new business models still available within laser technology applications in complex geometry cutting. Application of laser technology, in business-to-consume markets, in synergy with Internet service platforms can widen the customer base and offer new value streams for technology and service companies. Because of this, existing markets and competition has to be identified, and appropriate new and innovative business model needs to be developed. And to be competitive in the markets, models like these need to include the earning logic and the stages from production to delivery as discussed in the paper.

Experimental analysis of bidirectional reflectance distribution function cross section conversion term in direction cosine space.

PubMed

Butler, Samuel D; Nauyoks, Stephen E; Marciniak, Michael A

2015-06-01

Of the many classes of bidirectional reflectance distribution function (BRDF) models, two popular classes of models are the microfacet model and the linear systems diffraction model. The microfacet model has the benefit of speed and simplicity, as it uses geometric optics approximations, while linear systems theory uses a diffraction approach to compute the BRDF, at the expense of greater computational complexity. In this Letter, nongrazing BRDF measurements of rough and polished surface-reflecting materials at multiple incident angles are scaled by the microfacet cross section conversion term, but in the linear systems direction cosine space, resulting in great alignment of BRDF data at various incident angles in this space. This results in a predictive BRDF model for surface-reflecting materials at nongrazing angles, while avoiding some of the computational complexities in the linear systems diffraction model.

Submillimeter and far-infrared dielectric properties of thin films

NASA Astrophysics Data System (ADS)

Cataldo, Giuseppe; Wollack, Edward J.

2016-07-01

The complex dielectric function enables the study of a material's refractive and absorptive properties and provides information on a material's potential for practical application. Commonly employed line shape profile functions from the literature are briefly surveyed and their suitability for representation of dielectric material properties are discussed. An analysis approach to derive a material's complex dielectric function from observed transmittance spectra in the far-infrared and submillimeter regimes is presented. The underlying model employed satisfies the requirements set by the Kramers-Kronig relations. The dielectric function parameters derived from this approachtypically reproduce the observed transmittance spectra with an accuracy of < 4%.

Effective electromagnetic properties of microheterogeneous materials with surface phenomena

NASA Astrophysics Data System (ADS)

Levin, Valery; Markov, Mikhail; Mousatov, Aleksandr; Kazatchenko, Elena; Pervago, Evgeny

2017-10-01

In this paper, we present an approach to calculate the complex dielectric permittivity of a micro-heterogeneous medium composed of non-conductive solid inclusions embedded into the conductive liquid continuous host. To take into account the surface effects, we approximate the inclusion by a layered ellipsoid consisting of a dielectric core and an infinitesimally thin outer shell corresponding to an electrical double layer (EDL). To predict the effective complex dielectric permittivity of materials with a high concentration of inclusions, we have modified the Effective Field Method (EFM) for the layered ellipsoidal particles with complex electrical properties. We present the results of complex permittivity calculations for the composites with randomly and parallel oriented ellipsoidal inclusions. To analyze the influence of surface polarization, we have accomplished modeling in a wide frequency range for different existing physic-chemical models of double electrical layer. The results obtained show that the tensor of effective complex permittivity of a micro-heterogeneous medium with surface effects has complicate dependences on the component electrical properties, spatial material texture, and the inclusion shape (ellipsoid aspect ratio) and size. The dispersion of dielectric permittivity corresponds to the frequency dependence for individual inclusion of given size, and does not depend on the inclusion concentration.

Calibration of 3D ALE finite element model from experiments on friction stir welding of lap joints

NASA Astrophysics Data System (ADS)

Fourment, Lionel; Gastebois, Sabrina; Dubourg, Laurent

2016-10-01

In order to support the design of such a complex process like Friction Stir Welding (FSW) for the aeronautic industry, numerical simulation software requires (1) developing an efficient and accurate Finite Element (F.E.) formulation that allows predicting welding defects, (2) properly modeling the thermo-mechanical complexity of the FSW process and (3) calibrating the F.E. model from accurate measurements from FSW experiments. This work uses a parallel ALE formulation developed in the Forge® F.E. code to model the different possible defects (flashes and worm holes), while pin and shoulder threads are modeled by a new friction law at the tool / material interface. FSW experiments require using a complex tool with scroll on shoulder, which is instrumented for providing sensitive thermal data close to the joint. Calibration of unknown material thermal coefficients, constitutive equations parameters and friction model from measured forces, torques and temperatures is carried out using two F.E. models, Eulerian and ALE, to reach a satisfactory agreement assessed by the proper sensitivity of the simulation to process parameters.

Shock interactions with heterogeneous energetic materials

NASA Astrophysics Data System (ADS)

Yarrington, Cole D.; Wixom, Ryan R.; Damm, David L.

2018-03-01

The complex physical phenomenon of shock wave interaction with material heterogeneities has significant importance and nevertheless remains little understood. In many materials, the observed macroscale response to shock loading is governed by characteristics of the microstructure. Yet, the majority of computational studies aimed at predicting phenomena affected by these processes, such as the initiation and propagation of detonation waves in explosives or shock propagation in geological materials, employ continuum material and reactive burn model treatment. In an effort to highlight the grain-scale processes that underlie the observable effects in an energetic system, a grain-scale model for hexanitrostilbene (HNS) has been developed. The measured microstructures were used to produce synthetic computational representations of the pore structure, and a density functional theory molecular dynamics derived equation of state (EOS) was used for the fully dense HNS matrix. The explicit inclusion of the microstructure along with a fully dense EOS resulted in close agreement with historical shock compression experiments. More recent experiments on the dynamic reaction threshold were also reproduced by inclusion of a global kinetics model. The complete model was shown to reproduce accurately the expected response of this heterogeneous material to shock loading. Mesoscale simulations were shown to provide a clear insight into the nature of threshold behavior and are a way to understand complex physical phenomena.

Shock interactions with heterogeneous energetic materials

DOE PAGES

Yarrington, Cole D.; Wixom, Ryan R.; Damm, David L.

2018-03-14

The complex physical phenomenon of shock wave interaction with material heterogeneities has significant importance and nevertheless remains little understood. In many materials, the observed macroscale response to shock loading is governed by characteristics of the microstructure. Yet the majority of computational studies aimed at predicting phenomena affected by these processes, such as initiation and propagation of detonation waves in explosives, or shock propagation in geological materials, employ continuum material and reactive burn model treatment. In an effort to highlight the grain-scale processes that underlie the observable effects in an energetic system, a grain-scale model for hexanitrostilbene (HNS) has been developed.more » Measured microstructures were used to produce synthetic computational representations of the pore structure, and a density functional theory molecular dynamics (DFT-MD) derived equation of state (EOS) was used for the fully dense HNS matrix. The explicit inclusion of microstructure along with a fully-dense EOS resulted in close agreement with historical shock compression experiments. More recent experiments on dynamic reaction threshold were also reproduced by inclusion of a global kinetics model. The complete model was shown to reproduce accurately the expected response of this heterogeneous material to shock loading. Mesoscale simulations were shown to provide clear insight into the nature of threshold behavior, and are a way to understand complex physical phenomena.« less

The adhesion and hysteresis effect in friction skin with artificial materials

NASA Astrophysics Data System (ADS)

Subhi, K. A.; Tudor, A.; Hussein, E. K.; Wahad, H. S.

2017-02-01

Human skin is a soft biomaterial with a complex anatomical structure and it has a complex material behavior during the mechanical contact with objects and surfaces. The friction adhesion component is defined by means of the theories of Johnson-Kendall-Roberts (JKR), Derjaguin-Muller-Toporov (DMT) and Maugis - Dugdale (MD). We shall consider the human skin entering into contact with a rigid surface. The deformation (hysteresis) component of the skin friction is evaluated with Voigt rheological model for the spherical contact, with the original model, developed in MATHCAD software. The adhesive component of the skin friction is greater than the hysteresis component for all friction parameters (load, velocity, the strength of interface between skin and the artificial material).

Deep Drawing Simulations With Different Polycrystalline Models

NASA Astrophysics Data System (ADS)

Duchêne, Laurent; de Montleau, Pierre; Bouvier, Salima; Habraken, Anne Marie

2004-06-01

The goal of this research is to study the anisotropic material behavior during forming processes, represented by both complex yield loci and kinematic-isotropic hardening models. A first part of this paper describes the main concepts of the `Stress-strain interpolation' model that has been implemented in the non-linear finite element code Lagamine. This model consists of a local description of the yield locus based on the texture of the material through the full constraints Taylor's model. The texture evolution due to plastic deformations is computed throughout the FEM simulations. This `local yield locus' approach was initially linked to the classical isotropic Swift hardening law. Recently, a more complex hardening model was implemented: the physically-based microstructural model of Teodosiu. It takes into account intergranular heterogeneity due to the evolution of dislocation structures, that affects isotropic and kinematic hardening. The influence of the hardening model is compared to the influence of the texture evolution thanks to deep drawing simulations.

Finite element analysis of TAVI: Impact of native aortic root computational modeling strategies on simulation outcomes.

PubMed

Finotello, Alice; Morganti, Simone; Auricchio, Ferdinando

2017-09-01

In the last few years, several studies, each with different aim and modeling detail, have been proposed to investigate transcatheter aortic valve implantation (TAVI) with finite elements. The present work focuses on the patient-specific finite element modeling of the aortic valve complex. In particular, we aim at investigating how different modeling strategies in terms of material models/properties and discretization procedures can impact analysis results. Four different choices both for the mesh size (from  20 k elements to  200 k elements) and for the material model (from rigid to hyperelastic anisotropic) are considered. Different approaches for modeling calcifications are also taken into account. Post-operative CT data of the real implant are used as reference solution with the aim of outlining a trade-off between computational model complexity and reliability of the results. Copyright © 2017 IPEM. Published by Elsevier Ltd. All rights reserved.

On Complexities of Impact Simulation of Fiber Reinforced Polymer Composites: A Simplified Modeling Framework

PubMed Central

Alemi-Ardakani, M.; Milani, A. S.; Yannacopoulos, S.

2014-01-01

Impact modeling of fiber reinforced polymer composites is a complex and challenging task, in particular for practitioners with less experience in advanced coding and user-defined subroutines. Different numerical algorithms have been developed over the past decades for impact modeling of composites, yet a considerable gap often exists between predicted and experimental observations. In this paper, after a review of reported sources of complexities in impact modeling of fiber reinforced polymer composites, two simplified approaches are presented for fast simulation of out-of-plane impact response of these materials considering four main effects: (a) strain rate dependency of the mechanical properties, (b) difference between tensile and flexural bending responses, (c) delamination, and (d) the geometry of fixture (clamping conditions). In the first approach, it is shown that by applying correction factors to the quasistatic material properties, which are often readily available from material datasheets, the role of these four sources in modeling impact response of a given composite may be accounted for. As a result a rough estimation of the dynamic force response of the composite can be attained. To show the application of the approach, a twill woven polypropylene/glass reinforced thermoplastic composite laminate has been tested under 200 J impact energy and was modeled in Abaqus/Explicit via the built-in Hashin damage criteria. X-ray microtomography was used to investigate the presence of delamination inside the impacted sample. Finally, as a second and much simpler modeling approach it is shown that applying only a single correction factor over all material properties at once can still yield a reasonable prediction. Both advantages and limitations of the simplified modeling framework are addressed in the performed case study. PMID:25431787

Computational Chemistry Toolkit for Energetic Materials Design

DTIC Science & Technology

2006-11-01

industry are aggressively engaged in efforts to develop multiscale modeling and simulation methodologies to model and analyze complex phenomena across...energetic materials design. It is hoped that this toolkit will evolve into a collection of well-integrated multiscale modeling methodologies...Experimenta Theoreticala This Work 1-5-Diamino-4- methyl- tetrazolium nitrate 8.4 41.7 47.5 1-5-Diamino-4- methyl- tetrazolium azide 138.1 161.6

Microfabrication of hierarchical structures for engineered mechanical materials

NASA Astrophysics Data System (ADS)

Vera Canudas, Marc

Materials found in nature present, in some cases, unique properties from their constituents that are of great interest in engineered materials for applications ranging from structural materials for the construction of bridges, canals and buildings to the fabrication of new lightweight composites for airplane and automotive bodies, to protective thin film coatings, amongst other fields. Research in the growing field of biomimetic materials indicates that the micro-architectures present in natural materials are critical to their macroscopic mechanical properties. A better understanding of the effect that structure and hierarchy across scales have on the material properties will enable engineered materials with enhanced properties. At the moment, very few theoretical models predict mechanical properties of simple materials based on their microstructures. Moreover these models are based on observations from complex biological systems. One way to overcome this challenge is through the use of microfabrication techniques to design and fabricate simple materials, more appropriate for the study of hierarchical organizations and microstructured materials. Arrays of structures with controlled geometry and dimension can be designed and fabricated at different length scales, ranging from a few hundred nanometers to centimeters, in order to mimic similar systems found in nature. In this thesis, materials have been fabricated in order to gain fundamental insight into the complex hierarchical materials found in nature and to engineer novel materials with enhanced mechanical properties. The materials fabricated here were mechanically characterized and compared to simple mechanics models to describe their behavior with the goal of applying the knowledge acquired to the design and synthesis of future engineered materials with novel properties.

How to include frequency dependent complex permeability Into SPICE models to improve EMI filters design?

NASA Astrophysics Data System (ADS)

Sixdenier, Fabien; Yade, Ousseynou; Martin, Christian; Bréard, Arnaud; Vollaire, Christian

2018-05-01

Electromagnetic interference (EMI) filters design is a rather difficult task where engineers have to choose adequate magnetic materials, design the magnetic circuit and choose the size and number of turns. The final design must achieve the attenuation requirements (constraints) and has to be as compact as possible (goal). Alternating current (AC) analysis is a powerful tool to predict global impedance or attenuation of any filter. However, AC analysis are generally performed without taking into account the frequency-dependent complex permeability behaviour of soft magnetic materials. That's why, we developed two frequency-dependent complex permeability models able to be included into SPICE models. After an identification process, the performances of each model are compared to measurements made on a realistic EMI filter prototype in common mode (CM) and differential mode (DM) to see the benefit of the approach. Simulation results are in good agreement with the measured ones especially in the middle frequency range.

Calibration and Finite Element Implementation of an Energy-Based Material Model for Shape Memory Alloys

NASA Astrophysics Data System (ADS)

Junker, Philipp; Hackl, Klaus

2016-09-01

Numerical simulations are a powerful tool to analyze the complex thermo-mechanically coupled material behavior of shape memory alloys during product engineering. The benefit of the simulations strongly depends on the quality of the underlying material model. In this contribution, we discuss a variational approach which is based solely on energetic considerations and demonstrate that unique calibration of such a model is sufficient to predict the material behavior at varying ambient temperature. In the beginning, we recall the necessary equations of the material model and explain the fundamental idea. Afterwards, we focus on the numerical implementation and provide all information that is needed for programing. Then, we show two different ways to calibrate the model and discuss the results. Furthermore, we show how this model is used during real-life industrial product engineering.

3-D decoupled inversion of complex conductivity data in the real number domain

NASA Astrophysics Data System (ADS)

Johnson, Timothy C.; Thomle, Jonathan

2018-01-01

Complex conductivity imaging (also called induced polarization imaging or spectral induced polarization imaging when conducted at multiple frequencies) involves estimating the frequency-dependent complex electrical conductivity distribution of the subsurface. The superior diagnostic capabilities provided by complex conductivity spectra have driven advancements in mechanistic understanding of complex conductivity as well as modelling and inversion approaches over the past several decades. In this work, we demonstrate the theory and application for an approach to 3-D modelling and inversion of complex conductivity data in the real number domain. Beginning from first principles, we demonstrate how the equations for the real and imaginary components of the complex potential may be decoupled. This leads to a description of the real and imaginary source current terms, and a corresponding assessment of error arising from an assumption necessary to complete the decoupled modelling. We show that for most earth materials, which exhibit relatively small phases (e.g. less than 0.2 radians) in complex conductivity, these errors become insignificant. For higher phase materials, the errors may be quantified and corrected through an iterative procedure. We demonstrate the accuracy of numerical forward solutions by direct comparison to corresponding analytic solutions. We demonstrate the inversion using both synthetic and field examples with data collected over a waste infiltration trench, at frequencies ranging from 0.5 to 7.5 Hz.

Submillimeter and Far-Infrared Dielectric Properties of Thin Films

NASA Technical Reports Server (NTRS)

Cataldo, Giuseppe; Wollack, Edward J.

2016-01-01

The complex dielectric function enables the study of a material's refractive and absorptive properties and provides information on a material's potential for practical application. Commonly employed line shape profile functions from the literature are briefly surveyed and their suitability for representation of dielectric material properties are discussed. An analysis approach to derive a material's complex dielectric function from observed transmittance spectra in the far-infrared and submillimeter regimes is presented. The underlying model employed satisfies the requirements set by the Kramers-Kronig relations. The dielectric function parameters derived from this approach typically reproduce the observed transmittance spectra with an accuracy of less than 4%.

3D Printed Robotic Hand

NASA Technical Reports Server (NTRS)

Pizarro, Yaritzmar Rosario; Schuler, Jason M.; Lippitt, Thomas C.

2013-01-01

Dexterous robotic hands are changing the way robots and humans interact and use common tools. Unfortunately, the complexity of the joints and actuations drive up the manufacturing cost. Some cutting edge and commercially available rapid prototyping machines now have the ability to print multiple materials and even combine these materials in the same job. A 3D model of a robotic hand was designed using Creo Parametric 2.0. Combining "hard" and "soft" materials, the model was printed on the Object Connex350 3D printer with the purpose of resembling as much as possible the human appearance and mobility of a real hand while needing no assembly. After printing the prototype, strings where installed as actuators to test mobility. Based on printing materials, the manufacturing cost of the hand was $167, significantly lower than other robotic hands without the actuators since they have more complex assembly processes.

Effective algorithm for solving complex problems of production control and of material flows control of industrial enterprise

NASA Astrophysics Data System (ADS)

Mezentsev, Yu A.; Baranova, N. V.

2018-05-01

A universal economical and mathematical model designed for determination of optimal strategies for managing subsystems (components of subsystems) of production and logistics of enterprises is considered. Declared universality allows taking into account on the system level both production components, including limitations on the ways of converting raw materials and components into sold goods, as well as resource and logical restrictions on input and output material flows. The presented model and generated control problems are developed within the framework of the unified approach that allows one to implement logical conditions of any complexity and to define corresponding formal optimization tasks. Conceptual meaning of used criteria and limitations are explained. The belonging of the generated tasks of the mixed programming with the class of NP is shown. An approximate polynomial algorithm for solving the posed optimization tasks for mixed programming of real dimension with high computational complexity is proposed. Results of testing the algorithm on the tasks in a wide range of dimensions are presented.

Testing equivalence of mediating models of income, parenting, and school readiness for white, black, and Hispanic children in a national sample.

PubMed

Raver, C Cybele; Gershoff, Elizabeth T; Aber, J Lawrence

2007-01-01

This paper examines complex models of the associations between family income, material hardship, parenting, and school readiness among White, Black, and Hispanic 6-year-olds, using the Early Childhood Longitudinal Study-Kindergarten Cohort (ECLS-K). It is critical to test the universality of such complex models, particularly given their implications for intervention, prevention, and public policy. Therefore this study asks: Do measures and models of low income and early school readiness indicators fit differently or similarly for White, Black, and Hispanic children? Measurement equivalence of material hardship, parent stress, parenting behaviors, child cognitive skills, and child social competence is first tested. Model equivalence is then tested by examining whether category membership in a race/ethnic group moderates associations between predictors and young children's school readiness.

Testing Equivalence of Mediating Models of Income, Parenting, and School Readiness for White, Black, and Hispanic Children in a National Sample

PubMed Central

Raver, C. Cybele; Gershoff, Elizabeth T.; Aber, J. Lawrence

2010-01-01

This paper examines complex models of the associations between family income, material hardship, parenting, and school readiness among White, Black, and Hispanic 6-year-olds, using the Early Childhood Longitudinal Study – Kindergarten Cohort (ECLS – K). It is critical to test the universality of such complex models, particularly given their implications for intervention, prevention, and public policy. Therefore this study asks: Do measures and models of low income and early school readiness indicators fit differently or similarly for White, Black, and Hispanic children? Measurement equivalence of material hardship, parent stress, parenting behaviors, child cognitive skills, and child social competence is first tested. Model equivalence is then tested by examining whether category membership in a race/ethnic group moderates associations between predictors and young children’s school readiness. PMID:17328695

Multiscale Materials Modeling in an Industrial Environment.

PubMed

Weiß, Horst; Deglmann, Peter; In 't Veld, Pieter J; Cetinkaya, Murat; Schreiner, Eduard

2016-06-07

In this review, we sketch the materials modeling process in industry. We show that predictive and fast modeling is a prerequisite for successful participation in research and development processes in the chemical industry. Stable and highly automated workflows suitable for handling complex systems are a must. In particular, we review approaches to build and parameterize soft matter systems. By satisfying these prerequisites, efficiency for the development of new materials can be significantly improved, as exemplified here for formulation polymer development. This is in fact in line with recent Materials Genome Initiative efforts sponsored by the US government. Valuable contributions to product development are possible today by combining existing modeling techniques in an intelligent fashion, provided modeling and experiment work hand in hand.

Multiphase porous media modelling: A novel approach to predicting food processing performance.

PubMed

Khan, Md Imran H; Joardder, M U H; Kumar, Chandan; Karim, M A

2018-03-04

The development of a physics-based model of food processing is essential to improve the quality of processed food and optimize energy consumption. Food materials, particularly plant-based food materials, are complex in nature as they are porous and have hygroscopic properties. A multiphase porous media model for simultaneous heat and mass transfer can provide a realistic understanding of transport processes and thus can help to optimize energy consumption and improve food quality. Although the development of a multiphase porous media model for food processing is a challenging task because of its complexity, many researchers have attempted it. The primary aim of this paper is to present a comprehensive review of the multiphase models available in the literature for different methods of food processing, such as drying, frying, cooking, baking, heating, and roasting. A critical review of the parameters that should be considered for multiphase modelling is presented which includes input parameters, material properties, simulation techniques and the hypotheses. A discussion on the general trends in outcomes, such as moisture saturation, temperature profile, pressure variation, and evaporation patterns, is also presented. The paper concludes by considering key issues in the existing multiphase models and future directions for development of multiphase models.

3D printing PLA and silicone elastomer structures with sugar solution support material

NASA Astrophysics Data System (ADS)

Hamidi, Armita; Jain, Shrenik; Tadesse, Yonas

2017-04-01

3D printing technology has been used for rapid prototyping since 1980's and is still developing in a way that can be used for customized products with complex design and miniature features. Among all the available 3D printing techniques, Fused Deposition Modeling (FDM) is one of the most widely used technologies because of its capability to build different structures by employing various materials. However, complexity of parts made by FDM is greatly limited by restriction of using support materials. Support materials are often used in FDM for several complex geometries such as fully suspended shapes, overhanging surfaces and hollow features. This paper describes an approach to 3D print a structure using silicone elastomer and polylactide fiber (PLA) by employing a novel support material that is soluble in water. This support material is melted sugar which can easily be prepared at a low cost. Sugar is a carbohydrate, which is found naturally in plants such as sugarcane and sugar beets; therefore, it is completely organic and eco-friendly. As another advantage, the time for removing this material from the part is considerably less than other commercially available support materials and it can be removed easily by warm water without leaving any trace. Experiments were done using an inexpensive desktop 3D printer to fabricate complex structures for use in soft robots. The results envision that further development of this system would contribute to a method of fabrication of complex parts with lower cost yet high quality.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yarrington, Cole D.; Wixom, Ryan R.; Damm, David L.

The complex physical phenomenon of shock wave interaction with material heterogeneities has significant importance and nevertheless remains little understood. In many materials, the observed macroscale response to shock loading is governed by characteristics of the microstructure. Yet the majority of computational studies aimed at predicting phenomena affected by these processes, such as initiation and propagation of detonation waves in explosives, or shock propagation in geological materials, employ continuum material and reactive burn model treatment. In an effort to highlight the grain-scale processes that underlie the observable effects in an energetic system, a grain-scale model for hexanitrostilbene (HNS) has been developed.more » Measured microstructures were used to produce synthetic computational representations of the pore structure, and a density functional theory molecular dynamics (DFT-MD) derived equation of state (EOS) was used for the fully dense HNS matrix. The explicit inclusion of microstructure along with a fully-dense EOS resulted in close agreement with historical shock compression experiments. More recent experiments on dynamic reaction threshold were also reproduced by inclusion of a global kinetics model. The complete model was shown to reproduce accurately the expected response of this heterogeneous material to shock loading. Mesoscale simulations were shown to provide clear insight into the nature of threshold behavior, and are a way to understand complex physical phenomena.« less

Accurate modeling and evaluation of microstructures in complex materials

NASA Astrophysics Data System (ADS)

Tahmasebi, Pejman

2018-02-01

Accurate characterization of heterogeneous materials is of great importance for different fields of science and engineering. Such a goal can be achieved through imaging. Acquiring three- or two-dimensional images under different conditions is not, however, always plausible. On the other hand, accurate characterization of complex and multiphase materials requires various digital images (I) under different conditions. An ensemble method is presented that can take one single (or a set of) I(s) and stochastically produce several similar models of the given disordered material. The method is based on a successive calculating of a conditional probability by which the initial stochastic models are produced. Then, a graph formulation is utilized for removing unrealistic structures. A distance transform function for the Is with highly connected microstructure and long-range features is considered which results in a new I that is more informative. Reproduction of the I is also considered through a histogram matching approach in an iterative framework. Such an iterative algorithm avoids reproduction of unrealistic structures. Furthermore, a multiscale approach, based on pyramid representation of the large Is, is presented that can produce materials with millions of pixels in a matter of seconds. Finally, the nonstationary systems—those for which the distribution of data varies spatially—are studied using two different methods. The method is tested on several complex and large examples of microstructures. The produced results are all in excellent agreement with the utilized Is and the similarities are quantified using various correlation functions.

An Integrated Crustal Dynamics Simulator

NASA Astrophysics Data System (ADS)

Xing, H. L.; Mora, P.

2007-12-01

Numerical modelling offers an outstanding opportunity to gain an understanding of the crustal dynamics and complex crustal system behaviour. This presentation provides our long-term and ongoing effort on finite element based computational model and software development to simulate the interacting fault system for earthquake forecasting. A R-minimum strategy based finite-element computational model and software tool, PANDAS, for modelling 3-dimensional nonlinear frictional contact behaviour between multiple deformable bodies with the arbitrarily-shaped contact element strategy has been developed by the authors, which builds up a virtual laboratory to simulate interacting fault systems including crustal boundary conditions and various nonlinearities (e.g. from frictional contact, materials, geometry and thermal coupling). It has been successfully applied to large scale computing of the complex nonlinear phenomena in the non-continuum media involving the nonlinear frictional instability, multiple material properties and complex geometries on supercomputers, such as the South Australia (SA) interacting fault system, South California fault model and Sumatra subduction model. It has been also extended and to simulate the hot fractured rock (HFR) geothermal reservoir system in collaboration of Geodynamics Ltd which is constructing the first geothermal reservoir system in Australia and to model the tsunami generation induced by earthquakes. Both are supported by Australian Research Council.

Extending Maxwell's equations for dielectric materials using analytical principles from viscoelasticity based on the fractional calculus

NASA Astrophysics Data System (ADS)

Wharmby, Andrew William

Existing fractional calculus models having a non-empirical basis used to describe constitutive relationships between stress and strain in viscoelastic materials are modified to employ all orders of fractional derivatives between zero and one. Parallels between viscoelastic and dielectric theory are drawn so that these modified fractional calculus based models for viscoelastic materials may be used to describe relationships between electric flux density and electric field intensity in dielectric materials. The resulting fractional calculus based dielectric relaxation model is tested using existing complex permittivity data in the radio-frequency bandwidth of a wide variety of homogeneous materials. The consequences that the application of this newly developed fractional calculus based dielectric relaxation model has on Maxwell's equations are also examined through the effects of dielectric dissipation and dispersion.

Shear resonance mode decoupling to determine the characteristic matrix of piezoceramics for 3-D modeling.

PubMed

Pardo, Lorena; García, Alvaro; de Espinosa, Francisco Montero; Brebøl, Klaus

2011-03-01

The determination of the characteristic frequencies of an electromechanical resonance does not provide enough data to obtain the material properties of piezoceramics, including all losses, from complex impedance measurements. Values of impedance around resonance and antiresonance frequencies are also required to calculate the material losses. Uncoupled resonances are needed for this purpose. The shear plates used for the material characterization present unavoidable mode coupling of the shear mode and other modes of the plate. A study of the evolution of the complex material coefficients as the coupling of modes evolves with the change in the aspect ratio (lateral dimension/thickness) of the plate is presented here. These are obtained using software. A soft commercial PZT ceramic was used in this study and several shear plates amenable to material characterization were obtained in the range of aspect ratios below 15. The validity of the material properties for 3-D modeling of piezoceramics is assessed by means of finite element analysis, which shows that uncoupled resonances are virtually pure thickness-driven shear modes.

Thermo-magneto-elastoplastic coupling model of metal magnetic memory testing method for ferromagnetic materials

NASA Astrophysics Data System (ADS)

Shi, Pengpeng; Zhang, Pengcheng; Jin, Ke; Chen, Zhenmao; Zheng, Xiaojing

2018-04-01

Metal magnetic memory (MMM) testing (also known as micro-magnetic testing) is a new non-destructive electromagnetic testing method that can diagnose ferromagnetic materials at an early stage by measuring the MMM signal directly on the material surface. Previous experiments have shown that many factors affect MMM signals, in particular, the temperature, the elastoplastic state, and the complex environmental magnetic field. However, the fact that there have been only a few studies of either how these factors affect the signals or the physical coupling mechanisms among them seriously limits the industrial applications of MMM testing. In this paper, a nonlinear constitutive relation for a ferromagnetic material considering the influences of temperature and elastoplastic state is established under a weak magnetic field and is used to establish a nonlinear thermo-magneto-elastoplastic coupling model of MMM testing. Comparing with experimental data verifies that the proposed theoretical model can accurately describe the thermo-magneto-elastoplastic coupling influence on MMM signals. The proposed theoretical model can predict the MMM signals in a complex environment and so is expected to provide a theoretical basis for improving the degree of quantification in MMM testing.

Mineral Surface Reactivity in teaching of Science Materials

NASA Astrophysics Data System (ADS)

Del Hoyo Martínez, Carmen

2013-04-01

In the last fifty years, science materials issues has required the study of air pollution, water and soil to prevent and remedy the adverse effects of waste originating from anthropogenic activity and the development of new energies and new materials. The teaching of this discipline has been marked by lectures on general lines, materials, disciplines, who explained biased objects of reality, but often forgot the task of reconstruction and integration of such visions. Moving from that model, otherwise quite static, to a dynamic relational model, would in our view, a real revolution in education. This means taking a systematic approach to complex both in interpreting reality and in favor when learning. Children relationships are as important or more than single objects, and it is to discover fundamental organizational principles of phenomena we seek to interpret or in other words, find the pattern that connects. Thus, we must work on relationships and also take into account the relation between the observer and the observed. Educate about relationships means that studies should always be considered within a framework of probabilities, not absolute certainties. This model of systemic thinking, dealing with complexity, is a possibility to bring coherence to our educational work, because the complexity is not taught, complexity is live, so that complex thinking is extended (and fed) in a form educate complex. It is the task of teaching to help people move from level to level of decision reviews. This means that systems thinking should be extended in a local action, action that engages the individual and the environment. Science Materials has emerged as a discipline of free choice for pupils attending chemical engineering which has been assigned 6.0 credits. The chemical engineer's professional profile within the current framework is defined as a professional knowledge as a specialization technical / functional, working in a learning organization and the formation of which enables him to continuous innovation. Different materials are used in the adsorption and improvement and design of new adsorbents, most of whom remain under patent, so they do not know the procedures and products used, but in all cases the safety and / or biodegradability of materials used is an important issue in their choice for environmental applications. In regard to materials, safe and low cost must be mentioned clays and clay minerals, whose colloidal properties, ease of generating structural changes, abundance in nature, and low cost make them very suitable for adsorption chemical contaminants. We proposed to use these materials to show the different aspects for the study of the Science Materials. References -del Hoyo, C. (2007b). Layered Double Hydroxides and human health: An overview. Applied Clay Science. 36, 103-121. -Konta, J. (1995). Clay and man: Clay raw materials in the service of man. Applied Clay Science. 10, 275-335. -Volzone, C. (2007). Retention of pollutant gases: Comparison between clay minerals and their modified products. Applied Clay Science. 36, 191-196.

Dynamics in thin folded polymer films

NASA Astrophysics Data System (ADS)

Croll, Andrew; Rozairo, Damith

Origami and Kirigami inspired structures depend on a complex interplay between geometry and material properties. While clearly important to the overall function, very little attention has focused on how extreme curvatures and singularities in real materials influence the overall dynamic behaviour of folded structures. In this work we use a set of three polymer thin films in order to closely examine the interaction of material and geometry. Specifically, we use polydimethylsiloxane (PDMS), polystyrene (PS) and polycarbonate (PC) thin films which we subject to loading in several model geometries of varying complexity. Depending on the material, vastly different responses are noted in our experiments; D-cones can annihilate, cut or lead to a crumpling cascade when pushed through a film. Remarkably, order can be generated with additional perturbation. Finally, the role of adhesion in complex folded structures can be addressed. AFOSR under the Young Investigator Program (FA9550-15-1-0168).

Application of pulsed multi-ion irradiations in radiation damage research: A stochastic cluster dynamics simulation study

NASA Astrophysics Data System (ADS)

Hoang, Tuan L.; Nazarov, Roman; Kang, Changwoo; Fan, Jiangyuan

2018-07-01

Under the multi-ion irradiation conditions present in accelerated material-testing facilities or fission/fusion nuclear reactors, the combined effects of atomic displacements with radiation products may induce complex synergies in the structural materials. However, limited access to multi-ion irradiation facilities and the lack of computational models capable of simulating the evolution of complex defects and their synergies make it difficult to understand the actual physical processes taking place in the materials under these extreme conditions. In this paper, we propose the application of pulsed single/dual-beam irradiation as replacements for the expensive steady triple-beam irradiation to study radiation damages in materials under multi-ion irradiation.

Complex Permittivity of Planar Building Materials Measured With an Ultra-Wideband Free-Field Antenna Measurement System.

PubMed

Davis, Ben; Grosvenor, Chriss; Johnk, Robert; Novotny, David; Baker-Jarvis, James; Janezic, Michael

2007-01-01

Building materials are often incorporated into complex, multilayer macrostructures that are simply not amenable to measurements using coax or waveguide sample holders. In response to this, we developed an ultra-wideband (UWB) free-field measurement system. This measurement system uses a ground-plane-based system and two TEM half-horn antennas to transmit and receive the RF signal. The material samples are placed between the antennas, and reflection and transmission measurements made. Digital signal processing techniques are then applied to minimize environmental and systematic effects. The processed data are compared to a plane-wave model to extract the material properties with optimization software based on genetic algorithms.

Return on Investment (ROI) Framework Case Study: CTH.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Corro, Janna L.

CTH is a Eulerian code developed at Sandia National Laboratories capable of modeling the hydrodynamic response of explosives, liquids, gases, and solids. The code solves complex multi-dimensional problems characterized by large deformations and strong shocks that are composed of various material configurations. CTH includes models for material strength, fracture, porosity, and high explosive detonation and initiation. The code is an acronym for a complex series of names relating to its origin. A full explanation can be seen in Appendix A. The software breaks penetration simulations into millions of grid-like “cells”. As a modeled projectile impacts and penetrates a target, progressivelymore » smaller blocks of cells are placed around the projectile, which show in detail deformations and breakups. Additionally, the code is uniquely suited to modeling blunt impact and blast loading leading to human body injury.« less

Chemical vapor deposition modeling for high temperature materials

NASA Technical Reports Server (NTRS)

Gokoglu, Suleyman A.

1992-01-01

The formalism for the accurate modeling of chemical vapor deposition (CVD) processes has matured based on the well established principles of transport phenomena and chemical kinetics in the gas phase and on surfaces. The utility and limitations of such models are discussed in practical applications for high temperature structural materials. Attention is drawn to the complexities and uncertainties in chemical kinetics. Traditional approaches based on only equilibrium thermochemistry and/or transport phenomena are defended as useful tools, within their validity, for engineering purposes. The role of modeling is discussed within the context of establishing the link between CVD process parameters and material microstructures/properties. It is argued that CVD modeling is an essential part of designing CVD equipment and controlling/optimizing CVD processes for the production and/or coating of high performance structural materials.

A perspective on modeling the multiscale response of energetic materials

NASA Astrophysics Data System (ADS)

Rice, Betsy M.

2017-01-01

The response of an energetic material to insult is perhaps one of the most difficult processes to model due to concurrent chemical and physical phenomena occurring over scales ranging from atomistic to continuum. Unraveling the interdependencies of these complex processes across the scales through modeling can only be done within a multiscale framework. In this paper, I will describe progress in the development of a predictive, experimentally validated multiscale reactive modeling capability for energetic materials at the Army Research Laboratory. I will also describe new challenges and research opportunities that have arisen in the course of our development which should be pursued in the future.

Parameter Estimation for Viscoplastic Material Modeling

NASA Technical Reports Server (NTRS)

Saleeb, Atef F.; Gendy, Atef S.; Wilt, Thomas E.

1997-01-01

A key ingredient in the design of engineering components and structures under general thermomechanical loading is the use of mathematical constitutive models (e.g. in finite element analysis) capable of accurate representation of short and long term stress/deformation responses. In addition to the ever-increasing complexity of recent viscoplastic models of this type, they often also require a large number of material constants to describe a host of (anticipated) physical phenomena and complicated deformation mechanisms. In turn, the experimental characterization of these material parameters constitutes the major factor in the successful and effective utilization of any given constitutive model; i.e., the problem of constitutive parameter estimation from experimental measurements.

A model based bayesian solution for characterization of complex damage scenarios in aerospace composite structures.

PubMed

Reed, H; Leckey, Cara A C; Dick, A; Harvey, G; Dobson, J

2018-01-01

Ultrasonic damage detection and characterization is commonly used in nondestructive evaluation (NDE) of aerospace composite components. In recent years there has been an increased development of guided wave based methods. In real materials and structures, these dispersive waves result in complicated behavior in the presence of complex damage scenarios. Model-based characterization methods utilize accurate three dimensional finite element models (FEMs) of guided wave interaction with realistic damage scenarios to aid in defect identification and classification. This work describes an inverse solution for realistic composite damage characterization by comparing the wavenumber-frequency spectra of experimental and simulated ultrasonic inspections. The composite laminate material properties are first verified through a Bayesian solution (Markov chain Monte Carlo), enabling uncertainty quantification surrounding the characterization. A study is undertaken to assess the efficacy of the proposed damage model and comparative metrics between the experimental and simulated output. The FEM is then parameterized with a damage model capable of describing the typical complex damage created by impact events in composites. The damage is characterized through a transdimensional Markov chain Monte Carlo solution, enabling a flexible damage model capable of adapting to the complex damage geometry investigated here. The posterior probability distributions of the individual delamination petals as well as the overall envelope of the damage site are determined. Copyright © 2017 Elsevier B.V. All rights reserved.

A theoretical and experimental technique to measure fracture properties in viscoelastic solids

NASA Astrophysics Data System (ADS)

Freitas, Felipe Araujo Colares De

Prediction of crack growth in engineering structures is necessary for better analysis and design. However, this prediction becomes quite complex for certain materials in which the fracture behavior is both rate and path dependent. Asphaltic materials used in pavements have that intrinsic complexity in their behavior. A lot of research effort has been devoted to better understanding viscoelastic behavior and fracture in such materials. This dissertation presents a further refinement of an experimental test setup, which is significantly different from standard testing protocols, to measure viscoelastic and fracture properties of nonlinear viscoelastic solids, such as asphaltic materials. The results presented herein are primarily for experiments with asphalt, but the test procedure can be used for other viscoelastic materials as well. Even though the test is designed as a fracture test, experiments on the investigated materials have uncovered very complex phenomena prior to fracture. Viscoelasticity and micromechanics are used to explain some of the physical phenomena observed in the tests. The material behavior prior to fracture includes both viscoelastic behavior and a necking effect, which is further discussed in the appendix of the present study. The dissertation outlines a theoretical model for the prediction of tractions ahead of the crack tip. The major contribution herein lies in the development of the experimental procedure for evaluating the material parameters necessary for deploying the model in the prediction of ductile crack growth. Finally, predictions of crack growth in a double cantilever beam specimens and asphalt concrete samples are presented in order to demonstrate the power of this approach for predicting crack growth in viscoelastic media.

A large coaxial reflection cell for broadband dielectric characterization of coarse-grained materials

NASA Astrophysics Data System (ADS)

Bore, Thierry; Bhuyan, Habibullah; Bittner, Tilman; Murgan, Vignesh; Wagner, Norman; Scheuermann, Alexander

2018-01-01

Knowledge of the frequency-dependent electromagnetic properties of coarse-grained materials is imperative for the successful application of high frequency electromagnetic measurement techniques for near and subsurface monitoring. This paper reports the design, calibration and application of a novel one-port large coaxial cell for broadband complex permittivity measurements of civil engineering materials. It was designed to allow the characterization of heterogeneous material with large aggregate dimensions (up to 28 mm) over a frequency range from 1 MHz-860 MHz. In the first step, the system parameters were calibrated using the measured scattering function in a perfectly known dielectric material in an optimization scheme. In the second step, the method was validated with measurements made on standard liquids. Then the performance of the cell was evaluated on a compacted coarse-grained soil. The dielectric spectra were obtained by means of fitting the measured scattering function using a transverse electromagnetic mode propagation model considering the frequency-dependent complex permittivity. Two scenarios were systematically analyzed and compared. The first scenario consisted of a broadband generalized dielectric relaxation model with two Cole-Cole type relaxation processes related to the interaction of the aqueous phase and the solid phase, a constant high frequency contribution as well as an apparent direct current conductivity term. The second scenario relied on a three-phase theoretical mixture equation which was used in a forward approach in order to calibrate the model. Both scenarios provide almost identical results for the broadband effective complex relative permittivity. The combination of both scenarios suggests the simultaneous estimation of water content, density, bulk and pore water conductivity for road base materials for in situ applications.

The effects of strain and stress state in hot forming of mg AZ31 sheet

NASA Astrophysics Data System (ADS)

Sherek, Paul A.; Carpenter, Alexander J.; Hector, Louis G.; Krajewski, Paul E.; Carter, Jon T.; Lasceski, Joshua; Taleff, Eric M.

Wrought magnesium alloys, such as AZ31 sheet, are of considerable interest for light-weighting of vehicle structural components. The poor room-temperature ductility of AZ31 sheet has been a hindrance to forming the complex part shapes necessary for practical applications. However, the outstanding formability of AZ31 sheet at elevated temperature provides an opportunity to overcome that problem. Complex demonstration components have already been produced at 450°C using gas-pressure forming. Accurate simulations of such hot, gas-pressure forming will be required for the design and optimization exercises necessary if this technology is to be implemented commercially. We report on experiments and simulations used to construct the accurate material constitutive models necessary for finite-element-method simulations. In particular, the effects of strain and stress state on plastic deformation of AZ31 sheet at 450°C are considered in material constitutive model development. Material models are validated against data from simple forming experiments.

Finite Element Modeling of Passive Material Influence on the Deformation and Force Output of Skeletal Muscle

PubMed Central

Hodgson, John A.; Chi, Sheng-Wei; Yang, Judy P.; Chen, Jiun-Shyan; Edgerton, V. Reggie; Sinha, Shantanu

2014-01-01

The pattern of deformation of the different structural components of a muscle-tendon complex when it is activated provides important information about the internal mechanics of the muscle. Recent experimental observations of deformations in contracting muscle have presented inconsistencies with current widely held assumption about muscle behavior. These include negative strain in aponeuroses, non-uniform strain changes in sarcomeres, even of individual muscle fibers and evidence that muscle fiber cross sectional deformations are asymmetrical suggesting a need to readjust current models of contracting muscle. We report here our use of finite element modeling techniques to simulate a simple muscle-tendon complex and investigate the influence of passive intramuscular material properties upon the deformation patterns under isometric and shortening conditions. While phenomenological force-displacement relationships described the muscle fiber properties, the material properties of the passive matrix were varied to simulate a hydrostatic model, compliant and stiff isotropically hyperelastic models and an anisotropic elastic model. The numerical results demonstrate that passive elastic material properties significantly influence the magnitude, heterogeneity and distribution pattern of many measures of deformation in a contracting muscle. Measures included aponeurosis strain, aponeurosis separation, muscle fiber strain and fiber cross-sectional deformation. The force output of our simulations was strongly influenced by passive material properties, changing by as much as ~80% under some conditions. Maximum output was accomplished by introducing anisotropy along axes which were not strained significantly during a muscle length change, suggesting that correct costamere orientation may be a critical factor in optimal muscle function. Such a model not only fits known physiological data, but also maintains the relatively constant aponeurosis separation observed during in vivo muscle contractions and is easily extrapolated from our plane-strain conditions into a 3-dimensional structure. Such modeling approaches have the potential of explaining the reduction of force output consequent to changes in material properties of intramuscular materials arising in the diseased state such as in genetic disorders. PMID:22498294

Finite element modeling of passive material influence on the deformation and force output of skeletal muscle.

PubMed

Hodgson, John A; Chi, Sheng-Wei; Yang, Judy P; Chen, Jiun-Shyan; Edgerton, Victor R; Sinha, Shantanu

2012-05-01

The pattern of deformation of different structural components of a muscle-tendon complex when it is activated provides important information about the internal mechanics of the muscle. Recent experimental observations of deformations in contracting muscle have presented inconsistencies with current widely held assumption about muscle behavior. These include negative strain in aponeuroses, non-uniform strain changes in sarcomeres, even of individual muscle fibers and evidence that muscle fiber cross sectional deformations are asymmetrical suggesting a need to readjust current models of contracting muscle. We report here our use of finite element modeling techniques to simulate a simple muscle-tendon complex and investigate the influence of passive intramuscular material properties upon the deformation patterns under isometric and shortening conditions. While phenomenological force-displacement relationships described the muscle fiber properties, the material properties of the passive matrix were varied to simulate a hydrostatic model, compliant and stiff isotropically hyperelastic models and an anisotropic elastic model. The numerical results demonstrate that passive elastic material properties significantly influence the magnitude, heterogeneity and distribution pattern of many measures of deformation in a contracting muscle. Measures included aponeurosis strain, aponeurosis separation, muscle fiber strain and fiber cross-sectional deformation. The force output of our simulations was strongly influenced by passive material properties, changing by as much as ~80% under some conditions. The maximum output was accomplished by introducing anisotropy along axes which were not strained significantly during a muscle length change, suggesting that correct costamere orientation may be a critical factor in the optimal muscle function. Such a model not only fits known physiological data, but also maintains the relatively constant aponeurosis separation observed during in vivo muscle contractions and is easily extrapolated from our plane-strain conditions into a three-dimensional structure. Such modeling approaches have the potential of explaining the reduction of force output consequent to changes in material properties of intramuscular materials arising in the diseased state such as in genetic disorders. Copyright © 2012 Elsevier Ltd. All rights reserved.

Fatigue Assessment of Nickel-Titanium Peripheral Stents: Comparison of Multi-Axial Fatigue Models

NASA Astrophysics Data System (ADS)

Allegretti, Dario; Berti, Francesca; Migliavacca, Francesco; Pennati, Giancarlo; Petrini, Lorenza

2018-03-01

Peripheral Nickel-Titanium (NiTi) stents exploit super-elasticity to treat femoropopliteal artery atherosclerosis. The stent is subject to cyclic loads, which may lead to fatigue fracture and treatment failure. The complexity of the loading conditions and device geometry, coupled with the nonlinear material behavior, may induce multi-axial and non-proportional deformation. Finite element analysis can assess the fatigue risk, by comparing the device state of stress with the material fatigue limit. The most suitable fatigue model is not fully understood for NiTi devices, due to its complex thermo-mechanical behavior. This paper assesses the fatigue behavior of NiTi stents through computational models and experimental validation. Four different strain-based models are considered: the von Mises criterion and three critical plane models (Fatemi-Socie, Brown-Miller, and Smith-Watson-Topper models). Two stents, made of the same material with different cell geometries are manufactured, and their fatigue behavior is experimentally characterized. The comparison between experimental and numerical results highlights an overestimation of the failure risk by the von Mises criterion. On the contrary, the selected critical plane models, even if based on different damage mechanisms, give a better fatigue life estimation. Further investigations on crack propagation mechanisms of NiTi stents are required to properly select the most reliable fatigue model.

Fatigue Assessment of Nickel-Titanium Peripheral Stents: Comparison of Multi-Axial Fatigue Models

NASA Astrophysics Data System (ADS)

Allegretti, Dario; Berti, Francesca; Migliavacca, Francesco; Pennati, Giancarlo; Petrini, Lorenza

2018-02-01

Peripheral Nickel-Titanium (NiTi) stents exploit super-elasticity to treat femoropopliteal artery atherosclerosis. The stent is subject to cyclic loads, which may lead to fatigue fracture and treatment failure. The complexity of the loading conditions and device geometry, coupled with the nonlinear material behavior, may induce multi-axial and non-proportional deformation. Finite element analysis can assess the fatigue risk, by comparing the device state of stress with the material fatigue limit. The most suitable fatigue model is not fully understood for NiTi devices, due to its complex thermo-mechanical behavior. This paper assesses the fatigue behavior of NiTi stents through computational models and experimental validation. Four different strain-based models are considered: the von Mises criterion and three critical plane models (Fatemi-Socie, Brown-Miller, and Smith-Watson-Topper models). Two stents, made of the same material with different cell geometries are manufactured, and their fatigue behavior is experimentally characterized. The comparison between experimental and numerical results highlights an overestimation of the failure risk by the von Mises criterion. On the contrary, the selected critical plane models, even if based on different damage mechanisms, give a better fatigue life estimation. Further investigations on crack propagation mechanisms of NiTi stents are required to properly select the most reliable fatigue model.

USE OF MODELS FOR GAMMA SHIELDING STUDIES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clifford, C.E.

1962-02-01

The use of models for shielding studies of buildings exposed to gamma radiation was evaluated by comparing the dose distributions produced in a blockhouse with movable inside walls exposed to 0.66 Mev gamma radiation with corresponding distributions in an iron 1 to 10 scale model. The effects of air and ground scaling on the readings in the model were also investigated. Iron appeared to be a suitable model material for simple closed buildings but for more complex structures it appeared that the use of iron models would progressively overestimite the gamms shielding protection as the complexity increased. (auth)

Adaptive selection and validation of models of complex systems in the presence of uncertainty

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farrell-Maupin, Kathryn; Oden, J. T.

This study describes versions of OPAL, the Occam-Plausibility Algorithm in which the use of Bayesian model plausibilities is replaced with information theoretic methods, such as the Akaike Information Criterion and the Bayes Information Criterion. Applications to complex systems of coarse-grained molecular models approximating atomistic models of polyethylene materials are described. All of these model selection methods take into account uncertainties in the model, the observational data, the model parameters, and the predicted quantities of interest. A comparison of the models chosen by Bayesian model selection criteria and those chosen by the information-theoretic criteria is given.

Adaptive selection and validation of models of complex systems in the presence of uncertainty

DOE PAGES

Farrell-Maupin, Kathryn; Oden, J. T.

2017-08-01

This study describes versions of OPAL, the Occam-Plausibility Algorithm in which the use of Bayesian model plausibilities is replaced with information theoretic methods, such as the Akaike Information Criterion and the Bayes Information Criterion. Applications to complex systems of coarse-grained molecular models approximating atomistic models of polyethylene materials are described. All of these model selection methods take into account uncertainties in the model, the observational data, the model parameters, and the predicted quantities of interest. A comparison of the models chosen by Bayesian model selection criteria and those chosen by the information-theoretic criteria is given.

Engineering and fabrication cost considerations for cryogenic wind tunnel models

NASA Technical Reports Server (NTRS)

Boykin, R. M., Jr.; Davenport, J. B., Jr.

1983-01-01

Design and fabrication cost drivers for cryogenic transonic wind tunnel models are defined. The major cost factors for wind tunnel models are model complexity, tolerances, surface finishes, materials, material validation, and model inspection. The cryogenic temperatures require the use of materials with relatively high fracture toughness but at the same time high strength. Some of these materials are very difficult to machine, requiring extensive machine hours which can add significantly to the manufacturing costs. Some additional engineering costs are incurred to certify the materials through mechanical tests and nondestructive evaluation techniques, which are not normally required with conventional models. When instrumentation such as accelerometers and electronically scanned pressure modules is required, temperature control of these devices needs to be incorporated into the design, which requires added effort. Additional thermal analyses and subsystem tests may be necessary, which also adds to the design costs. The largest driver to the design costs is potentially the additional static and dynamic analyses required to insure structural integrity of the model and support system.

Energy-technological complex with reactor for torrefaction

NASA Astrophysics Data System (ADS)

Kuzmina, J. S.; Director, L. B.; Zaichenko, V. M.

2016-11-01

To eliminate shortcomings of raw plant materials pelletizing process with thermal treatment (low-temperature pyrolysis or torrefaction) can be applied. This paper presents a mathematical model of energy-technological complex (ETC) for combined production of heat, electricity and solid biofuels torrefied pellets. According to the structure the mathematical model consists of mathematical models of main units of ETC and the relationships between them and equations of energy and material balances. The equations describe exhaust gas straining action through a porous medium formed by pellets. Decomposition rate of biomass was calculated by using the gross-reaction diagram, which is responsible for the disintegration of raw material. A mathematical model has been tested according to bench experiments on one reactor module. From nomographs, designed for a particular configuration of ETC it is possible to determine the basic characteristics of torrefied pellets (rate of weight loss, heating value and heat content) specifying only two parameters (temperature and torrefaction time). It is shown that the addition of reactor for torrefaction to gas piston engine can improve the energy efficiency of power plant.

Assessing the Validity of the Simplified Potential Energy Clock Model for Modeling Glass-Ceramics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jamison, Ryan Dale; Grillet, Anne M.; Stavig, Mark E.

Glass-ceramic seals may be the future of hermetic connectors at Sandia National Laboratories. They have been shown capable of surviving higher temperatures and pressures than amorphous glass seals. More advanced finite-element material models are required to enable model-based design and provide evidence that the hermetic connectors can meet design requirements. Glass-ceramics are composite materials with both crystalline and amorphous phases. The latter gives rise to (non-linearly) viscoelastic behavior. Given their complex microstructures, glass-ceramics may be thermorheologically complex, a behavior outside the scope of currently implemented constitutive models at Sandia. However, it was desired to assess if the Simplified Potential Energymore » Clock (SPEC) model is capable of capturing the material response. Available data for SL 16.8 glass-ceramic was used to calibrate the SPEC model. Model accuracy was assessed by comparing model predictions with shear moduli temperature dependence and high temperature 3-point bend creep data. It is shown that the model can predict the temperature dependence of the shear moduli and 3- point bend creep data. Analysis of the results is presented. Suggestions for future experiments and model development are presented. Though further calibration is likely necessary, SPEC has been shown capable of modeling glass-ceramic behavior in the glass transition region but requires further analysis below the transition region.« less

Biological materials by design.

PubMed

Qin, Zhao; Dimas, Leon; Adler, David; Bratzel, Graham; Buehler, Markus J

2014-02-19

In this topical review we discuss recent advances in the use of physical insight into the way biological materials function, to design novel engineered materials 'from scratch', or from the level of fundamental building blocks upwards and by using computational multiscale methods that link chemistry to material function. We present studies that connect advances in multiscale hierarchical material structuring with material synthesis and testing, review case studies of wood and other biological materials, and illustrate how engineered fiber composites and bulk materials are designed, modeled, and then synthesized and tested experimentally. The integration of experiment and simulation in multiscale design opens new avenues to explore the physics of materials from a fundamental perspective, and using complementary strengths from models and empirical techniques. Recent developments in this field illustrate a new paradigm by which complex material functionality is achieved through hierarchical structuring in spite of simple material constituents.

The evaluative imaging of mental models - Visual representations of complexity

NASA Technical Reports Server (NTRS)

Dede, Christopher

1989-01-01

The paper deals with some design issues involved in building a system that could visually represent the semantic structures of training materials and their underlying mental models. In particular, hypermedia-based semantic networks that instantiate classification problem solving strategies are thought to be a useful formalism for such representations; the complexity of these web structures can be best managed through visual depictions. It is also noted that a useful approach to implement in these hypermedia models would be some metrics of conceptual distance.

Experimente ueber den Einflusse von Metaboliten und Antimetaboliten am Modell von Trichomonas Vaginalis. I. Mitteilung Experimente mit dem Vitamin B2-Komplex (Experiments on the Influence of Metabolites and Antimetabolites on the Model of Trichomonas vaginalis. I. Communication: Experiments with the Vitamin-B2-Complex),

DTIC Science & Technology

pathogenic protozoa Trichomonas vaginalis have been studied. Material and methods are described in the paper. The efficacy of the individual admixtures from the vitamin-B2-complex is subsequently discussed. (Author)

Geometrical modelling of textile reinforcements

NASA Technical Reports Server (NTRS)

Pastore, Christopher M.; Birger, Alexander B.; Clyburn, Eugene

1995-01-01

The mechanical properties of textile composites are dictated by the arrangement of yarns contained with the material. Thus to develop a comprehensive understanding of the performance of these materials, it is necessary to develop a geometrical model of the fabric structure. This task is quite complex, as the fabric is made form highly flexible yarn systems which experience a certain degree of compressability. Furthermore there are tremendous forces acting on the fabric during densification typically resulting in yarn displacement and misorientation. The objective of this work is to develop a methodology for characterizing the geometry of yarns within a fabric structure including experimental techniques for evaluating these models. Furthermore, some applications of these geometric results to mechanical prediction models are demonstrated. Although more costly than its predecessors, the present analysis is based on the detailed architecture developed by one of the authors and his colleagues and accounts for many of the geometric complexities that other analyses ignore.

Material and morphology parameter sensitivity analysis in particulate composite materials

NASA Astrophysics Data System (ADS)

Zhang, Xiaoyu; Oskay, Caglar

2017-12-01

This manuscript presents a novel parameter sensitivity analysis framework for damage and failure modeling of particulate composite materials subjected to dynamic loading. The proposed framework employs global sensitivity analysis to study the variance in the failure response as a function of model parameters. In view of the computational complexity of performing thousands of detailed microstructural simulations to characterize sensitivities, Gaussian process (GP) surrogate modeling is incorporated into the framework. In order to capture the discontinuity in response surfaces, the GP models are integrated with a support vector machine classification algorithm that identifies the discontinuities within response surfaces. The proposed framework is employed to quantify variability and sensitivities in the failure response of polymer bonded particulate energetic materials under dynamic loads to material properties and morphological parameters that define the material microstructure. Particular emphasis is placed on the identification of sensitivity to interfaces between the polymer binder and the energetic particles. The proposed framework has been demonstrated to identify the most consequential material and morphological parameters under vibrational and impact loads.

Estimating material viscoelastic properties based on surface wave measurements: A comparison of techniques and modeling assumptions

PubMed Central

Royston, Thomas J.; Dai, Zoujun; Chaunsali, Rajesh; Liu, Yifei; Peng, Ying; Magin, Richard L.

2011-01-01

Previous studies of the first author and others have focused on low audible frequency (<1 kHz) shear and surface wave motion in and on a viscoelastic material comprised of or representative of soft biological tissue. A specific case considered has been surface (Rayleigh) wave motion caused by a circular disk located on the surface and oscillating normal to it. Different approaches to identifying the type and coefficients of a viscoelastic model of the material based on these measurements have been proposed. One approach has been to optimize coefficients in an assumed viscoelastic model type to match measurements of the frequency-dependent Rayleigh wave speed. Another approach has been to optimize coefficients in an assumed viscoelastic model type to match the complex-valued frequency response function (FRF) between the excitation location and points at known radial distances from it. In the present article, the relative merits of these approaches are explored theoretically, computationally, and experimentally. It is concluded that matching the complex-valued FRF may provide a better estimate of the viscoelastic model type and parameter values; though, as the studies herein show, there are inherent limitations to identifying viscoelastic properties based on surface wave measurements. PMID:22225067

Kinematical simulation of robotic complex operation for implementing full-scale additive technologies of high-end materials, composites, structures, and buildings

NASA Astrophysics Data System (ADS)

Antsiferov, S. I.; Eltsov, M. Iu; Khakhalev, P. A.

2018-03-01

This paper considers a newly designed electronic digital model of a robotic complex for implementing full-scale additive technologies, funded under a Federal Target Program. The electronic and digital model was used to solve the problem of simulating the movement of a robotic complex using the NX CAD/CAM/CAE system. The virtual mechanism was built and the main assemblies, joints, and drives were identified as part of solving the problem. In addition, the maximum allowed printable area size was identified for the robotic complex, and a simulation of printing a rectangular-shaped article was carried out.

Fundamental mass transfer modeling of emission of volatile organic compounds from building materials

NASA Astrophysics Data System (ADS)

Bodalal, Awad Saad

In this study, a mass transfer theory based model is presented for characterizing the VOC emissions from building materials. A 3-D diffusion model is developed to describe the emissions of volatile organic compounds (VOCs) from individual sources. Then the formulation is extended to include the emissions from composite sources (system comprising an assemblage of individual sources). The key parameters for the model (The diffusion coefficient of the VOC in the source material D, and the equilibrium partition coefficient k e) were determined independently (model parameters are determined without the use of chamber emission data). This procedure eliminated to a large extent the need for emission testing using environmental chambers, which is costly, time consuming, and may be subject to confounding sink effects. An experimental method is developed and implemented to measure directly the internal diffusion (D) and partition coefficients ( ke). The use of the method is illustrated for three types of VOC's: (i) Aliphatic Hydrocarbons, (ii) Aromatic Hydrocarbons and ( iii) Aldehydes, through typical dry building materials (carpet, plywood, particleboard, vinyl floor tile, gypsum board, sub-floor tile and OSB). Then correlations for predicting D and ke based solely on commonly available properties such as molecular weight and vapour pressure were proposed for each product and type of VOC. These correlations can be used to estimate the D and ke when direct measurement data are not available, and thus facilitate the prediction of VOC emissions from the building materials using mass transfer theory. The VOC emissions from a sub-floor material (made of the recycled automobile tires), and a particleboard are measured and predicted. Finally, a mathematical model to predict the diffusion coefficient through complex sources (floor adhesive) as a function of time was developed. Then this model (for diffusion coefficient in complex sources) was used to predict the emission rate from material system (namely, substrate//glue//vinyl tile).

Investigations of Tissue-Level Mechanisms of Primary Blast Injury Through Modeling, Simulation, Neuroimaging and Neuropathological Studies

DTIC Science & Technology

2012-07-10

materials used, the complexity of the human anatomy , manufacturing limitations, and analysis capability prohibits exactly matching surrogate material...upper and lower bounds for possible loading behaviour. Although it is impossible to exactly match the human anatomy according to mechanical

Code-to-Code Comparison, and Material Response Modeling of Stardust and MSL using PATO and FIAT

NASA Technical Reports Server (NTRS)

Omidy, Ali D.; Panerai, Francesco; Martin, Alexandre; Lachaud, Jean R.; Cozmuta, Ioana; Mansour, Nagi N.

2015-01-01

This report provides a code-to-code comparison between PATO, a recently developed high fidelity material response code, and FIAT, NASA's legacy code for ablation response modeling. The goal is to demonstrates that FIAT and PATO generate the same results when using the same models. Test cases of increasing complexity are used, from both arc-jet testing and flight experiment. When using the exact same physical models, material properties and boundary conditions, the two codes give results that are within 2% of errors. The minor discrepancy is attributed to the inclusion of the gas phase heat capacity (cp) in the energy equation in PATO, and not in FIAT.

Applicability of a 1D Analytical Model for Pulse Thermography of Laterally Heterogeneous Semitransparent Materials

NASA Astrophysics Data System (ADS)

Bernegger, R.; Altenburg, S. J.; Röllig, M.; Maierhofer, C.

2018-03-01

Pulse thermography (PT) has proven to be a valuable non-destructive testing method to identify and quantify defects in fiber-reinforced polymers. To perform a quantitative defect characterization, the heat diffusion within the material as well as the material parameters must be known. The heterogeneous material structure of glass fiber-reinforced polymers (GFRP) as well as the semitransparency of the material for optical excitation sources of PT is still challenging. For homogeneous semitransparent materials, 1D analytical models describing the temperature distribution are available. Here, we present an analytical approach to model PT for laterally inhomogeneous semitransparent materials. We show the validity of the model by considering different configurations of the optical heating source, the IR camera, and the differently coated GFRP sample. The model considers the lateral inhomogeneity of the semitransparency by an additional absorption coefficient. It includes additional effects such as thermal losses at the samples surfaces, multilayer systems with thermal contact resistance, and a finite duration of the heating pulse. By using a sufficient complexity of the analytical model, similar values of the material parameters were found for all six investigated configurations by numerical fitting.

Understanding soft glassy materials using an energy landscape approach

NASA Astrophysics Data System (ADS)

Hwang, Hyun Joo; Riggleman, Robert A.; Crocker, John C.

2016-09-01

Many seemingly different soft materials--such as soap foams, mayonnaise, toothpaste and living cells--display strikingly similar viscoelastic behaviour. A fundamental physical understanding of such soft glassy rheology and how it can manifest in such diverse materials, however, remains unknown. Here, by using a model soap foam consisting of compressible spherical bubbles, whose sizes slowly evolve and whose collective motion is simply dictated by energy minimization, we study the foam's dynamics as it corresponds to downhill motion on an energy landscape function spanning a high-dimensional configuration space. We find that these downhill paths, when viewed in this configuration space, are, surprisingly, fractal. The complex behaviour of our model, including power-law rheology and non-diffusive bubble motion and avalanches, stems directly from the fractal dimension and energy function of these paths. Our results suggest that ubiquitous soft glassy rheology may be a consequence of emergent fractal geometry in the energy landscapes of many complex fluids.

Computer modeling of the mechanical behavior of composites -- Interfacial cracks in fiber-reinforced materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmauder, S.; Haake, S.; Mueller, W.H.

Computer modeling of materials and especially modeling the mechanical behavior of composites became increasingly popular in the past few years. Among them are examples of micromechanical modeling of real structures as well as idealized model structures of linear elastic and elasto-plastic material response. In this paper, Erdogan`s Integral Equation Method (IEM) is chosen as an example for a powerful method providing principle insight into elastic fracture mechanical situations. IEM or, alternatively, complex function techniques sometimes even allow for deriving analytical solutions such as in the case of a circumferential crack along a fiber/matrix interface. The analytical formulae of this interfacemore » crack will be analyzed numerically and typical results will be presented graphically.« less

Persistent model order reduction for complex dynamical systems using smooth orthogonal decomposition

NASA Astrophysics Data System (ADS)

Ilbeigi, Shahab; Chelidze, David

2017-11-01

Full-scale complex dynamic models are not effective for parametric studies due to the inherent constraints on available computational power and storage resources. A persistent reduced order model (ROM) that is robust, stable, and provides high-fidelity simulations for a relatively wide range of parameters and operating conditions can provide a solution to this problem. The fidelity of a new framework for persistent model order reduction of large and complex dynamical systems is investigated. The framework is validated using several numerical examples including a large linear system and two complex nonlinear systems with material and geometrical nonlinearities. While the framework is used for identifying the robust subspaces obtained from both proper and smooth orthogonal decompositions (POD and SOD, respectively), the results show that SOD outperforms POD in terms of stability, accuracy, and robustness.

Crashworthiness analysis using advanced material models in DYNA3D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Logan, R.W.; Burger, M.J.; McMichael, L.D.

1993-10-22

As part of an electric vehicle consortium, LLNL and Kaiser Aluminum are conducting experimental and numerical studies on crashworthy aluminum spaceframe designs. They have jointly explored the effect of heat treat on crush behavior and duplicated the experimental behavior with finite-element simulations. The major technical contributions to the state of the art in numerical simulation arise from the development and use of advanced material model descriptions for LLNL`s DYNA3D code. Constitutive model enhancements in both flow and failure have been employed for conventional materials such as low-carbon steels, and also for lighter weight materials such as aluminum and fiber compositesmore » being considered for future vehicles. The constitutive model enhancements are developed as extensions from LLNL`s work in anisotropic flow and multiaxial failure modeling. Analysis quality as a function of level of simplification of material behavior and mesh is explored, as well as the penalty in computation cost that must be paid for using more complex models and meshes. The lightweight material modeling technology is being used at the vehicle component level to explore the safety implications of small neighborhood electric vehicles manufactured almost exclusively from these materials.« less

Direct G-code manipulation for 3D material weaving

NASA Astrophysics Data System (ADS)

Koda, S.; Tanaka, H.

2017-04-01

The process of conventional 3D printing begins by first build a 3D model, then convert to the model to G-code via a slicer software, feed the G-code to the printer, and finally start the printing. The most simple and popular 3D printing technique is Fused Deposition Modeling. However, in this method, the printing path that the printer head can take is restricted by the G-code. Therefore the printed 3D models with complex pattern have structural errors like holes or gaps between the printed material lines. In addition, the structural density and the material's position of the printed model are difficult to control. We realized the G-code editing, Fabrix, for making a more precise and functional printed model with both single and multiple material. The models with different stiffness are fabricated by the controlling the printing density of the filament materials with our method. In addition, the multi-material 3D printing has a possibility to expand the physical properties by the material combination and its G-code editing. These results show the new printing method to provide more creative and functional 3D printing techniques.

High Density Hydrogen Storage System Demonstration Using NaAlH4 Based Complex Compound Hydrides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daniel A. Mosher; Xia Tang; Ronald J. Brown

2007-07-27

This final report describes the motivations, activities and results of the hydrogen storage independent project "High Density Hydrogen Storage System Demonstration Using NaAlH4 Based Complex Compound Hydrides" performed by the United Technologies Research Center under the Department of Energy Hydrogen Program, contract # DE-FC36-02AL67610. The objectives of the project were to identify and address the key systems technologies associated with applying complex hydride materials, particularly ones which differ from those for conventional metal hydride based storage. This involved the design, fabrication and testing of two prototype systems based on the hydrogen storage material NaAlH4. Safety testing, catalysis studies, heat exchangermore » optimization, reaction kinetics modeling, thermochemical finite element analysis, powder densification development and material neutralization were elements included in the effort.« less

Processing Speed in Children: Examination of the Structure in Middle Childhood and Its Impact on Reading

ERIC Educational Resources Information Center

Gerst, Elyssa H.

2017-01-01

The primary aim of this study was to examine the structure of processing speed (PS) in middle childhood by comparing five theoretically driven models of PS. The models consisted of two conceptual models (a unitary model, a complexity model) and three methodological models (a stimulus material model, an output modality model, and a timing modality…

Control of hierarchical polymer mechanics with bioinspired metal-coordination dynamics

PubMed Central

Grindy, Scott C.; Learsch, Robert; Mozhdehi, Davoud; Cheng, Jing; Barrett, Devin G.; Guan, Zhibin; Messersmith, Phillip B.; Holten-Andersen, Niels

2015-01-01

In conventional polymer materials, mechanical performance is traditionally engineered via material structure, using motifs such as polymer molecular weight, polymer branching, or copolymer-block design1. Here, by means of a model system of 4-arm poly(ethylene glycol) hydrogels crosslinked with multiple, kinetically distinct dynamic metal-ligand coordinate complexes, we show that polymer materials with decoupled spatial structure and mechanical performance can be designed. By tuning the relative concentration of two types of metal-ligand crosslinks, we demonstrate control over the material’s mechanical hierarchy of energy-dissipating modes under dynamic mechanical loading, and therefore the ability to engineer a priori the viscoelastic properties of these materials by controlling the types of crosslinks rather than by modifying the polymer itself. This strategy to decouple material mechanics from structure may inform the design of soft materials for use in complex mechanical environments. PMID:26322715

MaRIE theory, modeling and computation roadmap executive summary

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lookman, Turab

The confluence of MaRIE (Matter-Radiation Interactions in Extreme) and extreme (exascale) computing timelines offers a unique opportunity in co-designing the elements of materials discovery, with theory and high performance computing, itself co-designed by constrained optimization of hardware and software, and experiments. MaRIE's theory, modeling, and computation (TMC) roadmap efforts have paralleled 'MaRIE First Experiments' science activities in the areas of materials dynamics, irradiated materials and complex functional materials in extreme conditions. The documents that follow this executive summary describe in detail for each of these areas the current state of the art, the gaps that exist and the road mapmore » to MaRIE and beyond. Here we integrate the various elements to articulate an overarching theme related to the role and consequences of heterogeneities which manifest as competing states in a complex energy landscape. MaRIE experiments will locate, measure and follow the dynamical evolution of these heterogeneities. Our TMC vision spans the various pillar science and highlights the key theoretical and experimental challenges. We also present a theory, modeling and computation roadmap of the path to and beyond MaRIE in each of the science areas.« less

Three dimensional (3D) microstructure-based finite element modeling of Al-SiC nanolaminates using focused ion beam (FIB) tomography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mayer, Carl R.

Al-SiC nanolaminate composites show promise as high performance coating materials due to their combination of strength and toughness. Although a significant amount of modeling effort has been focused on materials with an idealized flat nanostructure, experimentally these materials exhibit complex undulating layer geometries. This work utilizes FIB tomography to characterize this nanostructure in 3D and finite element modeling to determine the effect that this complex structure has on the mechanical behavior of these materials. A sufficiently large volume was characterized such that a 1 × 2 μm micropillar could be generated from the dataset and compared directly to experimental results.more » The mechanical response from this nanostructure was then compared to pillar models using simplified structures with perfectly flat layers, layers with sinusoidal waviness, and layers with arc segment waviness. The arc segment based layer geometry showed the best agreement with the experimentally determined structure, indicating it would be the most appropriate geometry for future modeling efforts. - Highlights: •FIB tomography was used to determine the structure of an Al-SiC nanolaminate in 3D. •FEM was used to compare the deformation of the nanostructure to experimental results. •Idealized structures from literature were compared to the FIB determined structure. •Arc segment based structures approximated the FIB determined structure most closely.« less

Sorption testing and generalized composite surface complexation models for determining uranium sorption parameters at a proposed in-situ recovery site

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johnson, Raymond H.; Truax, Ryan A.; Lankford, David A.

Solid-phase iron concentrations and generalized composite surface complexation models were used to evaluate procedures in determining uranium sorption on oxidized aquifer material at a proposed U in situ recovery (ISR) site. At the proposed Dewey Burdock ISR site in South Dakota, USA, oxidized aquifer material occurs downgradient of the U ore zones. Solid-phase Fe concentrations did not explain our batch sorption test results,though total extracted Fe appeared to be positively correlated with overall measured U sorption. Batch sorption test results were used to develop generalized composite surface complexation models that incorporated the full genericsorption potential of each sample, without detailedmore » mineralogiccharacterization. The resultant models provide U sorption parameters (site densities and equilibrium constants) for reactive transport modeling. The generalized composite surface complexation sorption models were calibrated to batch sorption data from three oxidized core samples using inverse modeling, and gave larger sorption parameters than just U sorption on the measured solidphase Fe. These larger sorption parameters can significantly influence reactive transport modeling, potentially increasing U attenuation. Because of the limited number of calibration points, inverse modeling required the reduction of estimated parameters by fixing two parameters. The best-fit models used fixed values for equilibrium constants, with the sorption site densities being estimated by the inversion process. While these inverse routines did provide best-fit sorption parameters, local minima and correlated parameters might require further evaluation. Despite our limited number of proxy samples, the procedures presented provide a valuable methodology to consider for sites where metal sorption parameters are required. Furthermore, these sorption parameters can be used in reactive transport modeling to assess downgradient metal attenuation, especially when no other calibration data are available, such as at proposed U ISR sites.« less

Sorption testing and generalized composite surface complexation models for determining uranium sorption parameters at a proposed in-situ recovery site

DOE PAGES

Johnson, Raymond H.; Truax, Ryan A.; Lankford, David A.; ...

2016-02-03

Solid-phase iron concentrations and generalized composite surface complexation models were used to evaluate procedures in determining uranium sorption on oxidized aquifer material at a proposed U in situ recovery (ISR) site. At the proposed Dewey Burdock ISR site in South Dakota, USA, oxidized aquifer material occurs downgradient of the U ore zones. Solid-phase Fe concentrations did not explain our batch sorption test results,though total extracted Fe appeared to be positively correlated with overall measured U sorption. Batch sorption test results were used to develop generalized composite surface complexation models that incorporated the full genericsorption potential of each sample, without detailedmore » mineralogiccharacterization. The resultant models provide U sorption parameters (site densities and equilibrium constants) for reactive transport modeling. The generalized composite surface complexation sorption models were calibrated to batch sorption data from three oxidized core samples using inverse modeling, and gave larger sorption parameters than just U sorption on the measured solidphase Fe. These larger sorption parameters can significantly influence reactive transport modeling, potentially increasing U attenuation. Because of the limited number of calibration points, inverse modeling required the reduction of estimated parameters by fixing two parameters. The best-fit models used fixed values for equilibrium constants, with the sorption site densities being estimated by the inversion process. While these inverse routines did provide best-fit sorption parameters, local minima and correlated parameters might require further evaluation. Despite our limited number of proxy samples, the procedures presented provide a valuable methodology to consider for sites where metal sorption parameters are required. Furthermore, these sorption parameters can be used in reactive transport modeling to assess downgradient metal attenuation, especially when no other calibration data are available, such as at proposed U ISR sites.« less

Acoustic behavior of a fibrous bulk material. [Kevlar 29 sound absorber

NASA Technical Reports Server (NTRS)

Hersh, A. S.; Walker, B.

1979-01-01

A semiempirical model is presented describing the acoustic behavior of Kevlar 29, a bulk absorbing material. The model is based on an approximate solution to the one-dimensional equations representing conservation of fluctuating mass, momentum and energy. By treating the material as a momentum sink, theoretical expressions of the material complex propagation constants and characteristic impedance were derived in terms of a single constant. Evaluating the constant at a single frequency for a particular specimen, excellent agreement between prediction and measurement was achieved for a large range of sound frequencies and material porosities and thicknesses. Results show that Kevlar 29 absorbs sound efficiently even at low frequencies. This is explained in terms of a frequency dependent material phase speed.

Phase-sensitive terahertz spectroscopy with backward-wave oscillators in reflection mode.

PubMed

Pronin, A V; Goncharov, Yu G; Fischer, T; Wosnitza, J

2009-12-01

In this article we describe a method which allows accurate measurements of the complex reflection coefficient r = absolute value(r) x exp(i phi(R)) of a solid at frequencies of 1-50 cm(-1) (30 GHz-1.5 THz). Backward-wave oscillators are used as sources for monochromatic coherent radiation tunable in frequency. The amplitude of the complex reflection (the reflectivity) is measured in a standard way, while the phase shift, introduced by the reflection from the sample surface, is measured using a Michelson interferometer. This method is particular useful for nontransparent samples, where phase-sensitive transmission measurements are not possible. The method requires no Kramers-Kronig transformation in order to extract the sample's electrodynamic properties (such as the complex dielectric function or complex conductivity). Another area of application of this method is the study of magnetic materials with complex dynamic permeabilities different from unity at the measurement frequencies (for example, colossal-magnetoresistance materials and metamaterials). Measuring both the phase-sensitive transmission and the phase-sensitive reflection allows for a straightforward model-independent determination of the dielectric permittivity and magnetic permeability of such materials.

Phase-sensitive terahertz spectroscopy with backward-wave oscillators in reflection mode

NASA Astrophysics Data System (ADS)

Pronin, A. V.; Goncharov, Yu. G.; Fischer, T.; Wosnitza, J.

2009-12-01

In this article we describe a method which allows accurate measurements of the complex reflection coefficient r̂=|r̂|ṡexp(iφR) of a solid at frequencies of 1-50 cm-1 (30 GHz-1.5 THz). Backward-wave oscillators are used as sources for monochromatic coherent radiation tunable in frequency. The amplitude of the complex reflection (the reflectivity) is measured in a standard way, while the phase shift, introduced by the reflection from the sample surface, is measured using a Michelson interferometer. This method is particular useful for nontransparent samples, where phase-sensitive transmission measurements are not possible. The method requires no Kramers-Kronig transformation in order to extract the sample's electrodynamic properties (such as the complex dielectric function or complex conductivity). Another area of application of this method is the study of magnetic materials with complex dynamic permeabilities different from unity at the measurement frequencies (for example, colossal-magnetoresistance materials and metamaterials). Measuring both the phase-sensitive transmission and the phase-sensitive reflection allows for a straightforward model-independent determination of the dielectric permittivity and magnetic permeability of such materials.

Stereoscopy for visual simulation of materials of complex appearance

NASA Astrophysics Data System (ADS)

da Graça, Fernando; Paljic, Alexis; Lafon-Pham, Dominique; Callet, Patrick

2014-03-01

The present work studies the role of stereoscopy on perceived surface aspect of computer generated complex materials. The objective is to investigate if, and how, the additional information conveyed by the binocular vision affects the observer judgment on the evaluation of flake density in an effect paint simulation. We have set up a heuristic flake model with a Voronoi: modelization of flakes. The model was implemented in our rendering engine using global illumination, ray tracing, with an off axis-frustum method for the calculation of stereo images. We conducted a user study based on a flake density discrimination task to determine perception thresholds (JNDs). Results show that stereoscopy slightly improves density perception. We propose an analysis methodology based on granulometry. This allows for a discussion of the results on the basis of scales of observation.

Comparison of 3D Echocardiogram-Derived 3D Printed Valve Models to Molded Models for Simulated Repair of Pediatric Atrioventricular Valves.

PubMed

Scanlan, Adam B; Nguyen, Alex V; Ilina, Anna; Lasso, Andras; Cripe, Linnea; Jegatheeswaran, Anusha; Silvestro, Elizabeth; McGowan, Francis X; Mascio, Christopher E; Fuller, Stephanie; Spray, Thomas L; Cohen, Meryl S; Fichtinger, Gabor; Jolley, Matthew A

2018-03-01

Mastering the technical skills required to perform pediatric cardiac valve surgery is challenging in part due to limited opportunity for practice. Transformation of 3D echocardiographic (echo) images of congenitally abnormal heart valves to realistic physical models could allow patient-specific simulation of surgical valve repair. We compared materials, processes, and costs for 3D printing and molding of patient-specific models for visualization and surgical simulation of congenitally abnormal heart valves. Pediatric atrioventricular valves (mitral, tricuspid, and common atrioventricular valve) were modeled from transthoracic 3D echo images using semi-automated methods implemented as custom modules in 3D Slicer. Valve models were then both 3D printed in soft materials and molded in silicone using 3D printed "negative" molds. Using pre-defined assessment criteria, valve models were evaluated by congenital cardiac surgeons to determine suitability for simulation. Surgeon assessment indicated that the molded valves had superior material properties for the purposes of simulation compared to directly printed valves (p < 0.01). Patient-specific, 3D echo-derived molded valves are a step toward realistic simulation of complex valve repairs but require more time and labor to create than directly printed models. Patient-specific simulation of valve repair in children using such models may be useful for surgical training and simulation of complex congenital cases.

Designing with non-linear viscoelastic fluids

NASA Astrophysics Data System (ADS)

Schuh, Jonathon; Lee, Yong Hoon; Allison, James; Ewoldt, Randy

2017-11-01

Material design is typically limited to hard materials or simple fluids; however, design with more complex materials can provide ways to enhance performance. Using the Criminale-Ericksen-Filbey (CEF) constitutive model in the thin film lubrication limit, we derive a modified Reynolds Equation (based on asymptotic analysis) that includes shear thinning, first normal stress, and terminal regime viscoelastic effects. This allows for designing non-linear viscoelastic fluids in thin-film creeping flow scenarios, i.e. optimizing the shape of rheological material properties to achieve different design objectives. We solve the modified Reynolds equation using the pseudo-spectral method, and describe a case study in full-film lubricated sliding where optimal fluid properties are identified. These material-agnostic property targets can then guide formulation of complex fluids which may use polymeric, colloidal, or other creative approaches to achieve the desired non-Newtonian properties.

Task Based Language Teaching: Development of CALL

ERIC Educational Resources Information Center

Anwar, Khoirul; Arifani, Yudhi

2016-01-01

The dominant complexities of English teaching in Indonesia are about limited development of teaching methods and materials which still cannot optimally reflect students' needs (in particular of how to acquire knowledge and select the most effective learning models). This research is to develop materials with complete task-based activities by using…

Air Force Laboratory’s 2005 Technology Milestones

DTIC Science & Technology

2006-01-01

Computational materials science methods can benefit the design and property prediction of complex real-world materials. With these models , scientists and...Warfighter Page Air High - Frequency Acoustic System...800) 203-6451 High - Frequency Acoustic System Payoff Scientists created the High - Frequency Acoustic Suppression Technology (HiFAST) airflow control

Preprogramming Complex Hydrogel Responses using Enzymatic Reaction Networks.

PubMed

Postma, Sjoerd G J; Vialshin, Ilia N; Gerritsen, Casper Y; Bao, Min; Huck, Wilhelm T S

2017-02-06

The creation of adaptive matter is heavily inspired by biological systems. However, it remains challenging to design complex material responses that are governed by reaction networks, which lie at the heart of cellular complexity. The main reason for this slow progress is the lack of a general strategy to integrate reaction networks with materials. Herein we use a systematic approach to preprogram the response of a hydrogel to a trigger, in this case the enzyme trypsin, which activates a reaction network embedded within the hydrogel. A full characterization of all the kinetic rate constants in the system enabled the construction of a computational model, which predicted different hydrogel responses depending on the input concentration of the trigger. The results of the simulation are in good agreement with experimental findings. Our methodology can be used to design new, adaptive materials of which the properties are governed by reaction networks of arbitrary complexity. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Brittle fracture phase-field modeling of a short-rod specimen

DOE Office of Scientific and Technical Information (OSTI.GOV)

Escobar, Ivana; Tupek, Michael R.; Bishop, Joseph E.

2015-09-01

Predictive simulation capabilities for modeling fracture evolution provide further insight into quantities of interest in comparison to experimental testing. Based on the variational approach to fracture, the advent of phase-field modeling achieves the goal to robustly model fracture for brittle materials and captures complex crack topologies in three dimensions.

3D Microstructures for Materials and Damage Models

DOE PAGES

Livescu, Veronica; Bronkhorst, Curt Allan; Vander Wiel, Scott Alan

2017-02-01

Many challenges exist with regard to understanding and representing complex physical processes involved with ductile damage and failure in polycrystalline metallic materials. Currently, the ability to accurately predict the macroscale ductile damage and failure response of metallic materials is lacking. Research at Los Alamos National Laboratory (LANL) is aimed at building a coupled experimental and computational methodology that supports the development of predictive damage capabilities by: capturing real distributions of microstructural features from real material and implementing them as digitally generated microstructures in damage model development; and, distilling structure-property information to link microstructural details to damage evolution under a multitudemore » of loading states.« less

Experimental model of the device for detection of nuclear cycle materials by photoneutron technology

NASA Astrophysics Data System (ADS)

Bakalyarov, A. M.; Karetnikov, M. D.; Kozlov, K. N.; Lebedev, V. I.; Meleshko, E. A.; Obinyakov, B. A.; Ostashev, I. E.; Tupikin, N. A.; Yakovlev, G. V.

2007-08-01

The inherent complexity of sea container control makes them potentially dangerous for smuggling nuclear materials. The experts believe that only active technologies based on recording the products of induced radiation from sensitive materials might solve the problem. The paper reports on the experimental model of the device on the basis of the electron LINAC U-28 for detection of nuclear materials by photonuclear technology. The preliminary numerical optimization of output units (converter, filter, collimator) for shaping the bremsstrahlung was carried out. The setup of experimental device and initial results of recording the prompt and delayed fission products are discussed.

Periodic reference tracking control approach for smart material actuators with complex hysteretic characteristics

NASA Astrophysics Data System (ADS)

Sun, Zhiyong; Hao, Lina; Song, Bo; Yang, Ruiguo; Cao, Ruimin; Cheng, Yu

2016-10-01

Micro/nano positioning technologies have been attractive for decades for their various applications in both industrial and scientific fields. The actuators employed in these technologies are typically smart material actuators, which possess inherent hysteresis that may cause systems behave unexpectedly. Periodic reference tracking capability is fundamental for apparatuses such as scanning probe microscope, which employs smart material actuators to generate periodic scanning motion. However, traditional controller such as PID method cannot guarantee accurate fast periodic scanning motion. To tackle this problem and to conduct practical implementation in digital devices, this paper proposes a novel control method named discrete extended unparallel Prandtl-Ishlinskii model based internal model (d-EUPI-IM) control approach. To tackle modeling uncertainties, the robust d-EUPI-IM control approach is investigated, and the associated sufficient stabilizing conditions are derived. The advantages of the proposed controller are: it is designed and represented in discrete form, thus practical for digital devices implementation; the extended unparallel Prandtl-Ishlinskii model can precisely represent forward/inverse complex hysteretic characteristics, thus can reduce modeling uncertainties and benefits controllers design; in addition, the internal model principle based control module can be utilized as a natural oscillator for tackling periodic references tracking problem. The proposed controller was verified through comparative experiments on a piezoelectric actuator platform, and convincing results have been achieved.

Constitutive Models for Design of Sustainable Concrete Structures

NASA Astrophysics Data System (ADS)

Brozovsky, J.; Cajka, R.; Koktan, J.

2018-04-01

The paper deals with numerical models of reinforced concrete which are expected to be useful to enhance design of sustainable reinforced concrete structures. That is, the models which can deliver higher precision of results than the linear elastic models but which are still feasible for engineering practice. Such models can be based on an elastic-plastic material. The paper discusses properties of such models. A material model based of the Chen criteria and the Ohtani hardening model for concrete was selected for further development. There is also given a comparison of behaviour of such model with behaviour of a more complex smeared crack model which is based on principles of fracture mechanics.

Biomechanical comparison of two different collar structured implants supporting 3-unit fixed partial denture: a 3-D FEM study.

PubMed

Meriç, Gökçe; Erkmen, Erkan; Kurt, Ahmet; Eser, Atilim; Ozden, Ahmet Utku

2012-01-01

The purpose of the study was to compare the effects of two distinct collar geometries of implants on stress distribution in the bone as well as in the fixture-abutment complex, in the framework and in the veneering material of 3-unit fixed partial denture (FPD). The 3-dimensional finite element analysis method was selected to evaluate the stress distribution in the system composed of 3-unit FPD supported by two different dental implant systems with two distinct collar geometries; microthread collar structure (MCS) and non-microthread collar structure (NMCS). In separate load cases, 300 N vertical, 150 N oblique and 60 N horizontal, forces were utilized to simulate the multidirectional chewing forces. Tensile and compressive stress values in the cortical and cancellous bone and von Mises stresses in the fixture-abutment complex, in the framework and veneering material, were simulated as a body and investigated separately. In the cortical bone lower stress values were found in the MCS model, when compared with NMCS. In the cancellous bone, lower stress values were observed in the NMCS model when compared with MCS. In the implant-abutment complex, highest von Mises stress values were noted in the NMCS model; however, in the framework and veneering material, highest stress values were calculated in MCS model. MCS implants when compared with NMCS implants supporting 3-unit FPDs decrease the stress values in the cortical bone and implant-abutment complex. The results of the present study will be evaluated as a base for our ongoing FEA studies focused on stress distribution around the microthread and non-microthread collar geometries with various prosthesis design.

The Usability of Rock-Like Materials for Numerical Studies on Rocks

NASA Astrophysics Data System (ADS)

Zengin, Enes; Abiddin Erguler, Zeynal

2017-04-01

The approaches of synthetic rock material and mass are widely used by many researchers for understanding the failure behavior of different rocks. In order to model the failure behavior of rock material, researchers take advantageous of different techniques and software. But, the majority of all these instruments are based on distinct element method (DEM). For modeling the failure behavior of rocks, and so to create a fundamental synthetic rock material model, it is required to perform related laboratory experiments for providing strength parameters. In modelling studies, model calibration processes are performed by using parameters of intact rocks such as porosity, grain size, modulus of elasticity and Poisson ratio. In some cases, it can be difficult or even impossible to acquire representative rock samples for laboratory experiments from heavily jointed rock masses and vuggy rocks. Considering this limitation, in this study, it was aimed to investigate the applicability of rock-like material (e.g. concrete) to understand and model the failure behavior of rock materials having complex inherent structures. For this purpose, concrete samples having a mixture of %65 cement dust and %35 water were utilized. Accordingly, intact concrete samples representing rocks were prepared in laboratory conditions and their physical properties such as porosity, pore size and density etc. were determined. In addition, to acquire the mechanical parameters of concrete samples, uniaxial compressive strength (UCS) tests were also performed by simultaneously measuring strain during testing. The measured physical and mechanical properties of these extracted concrete samples were used to create synthetic material and then uniaxial compressive tests were modeled and performed by using two dimensional discontinuum program known as Particle Flow Code (PFC2D). After modeling studies in PFC2D, approximately similar failure mechanism and testing results were achieved from both experimental and artificial simulations. The results obtained from these laboratory tests and modelling studies were compared with the other researcher's studies in respect to failure mechanism of different type of rocks. It can be concluded that there is similar failure mechanism between concrete and rock materials. Therefore, the results obtained from concrete samples that would be prepared at different porosity and pore sizes can be used in future studies in selection micro-mechanical and physical properties to constitute synthetic rock materials for understanding failure mechanism of rocks having complex inherent structures such as vuggy rocks or heavily jointed rock masses.

Active printed materials for complex self-evolving deformations.

PubMed

Raviv, Dan; Zhao, Wei; McKnelly, Carrie; Papadopoulou, Athina; Kadambi, Achuta; Shi, Boxin; Hirsch, Shai; Dikovsky, Daniel; Zyracki, Michael; Olguin, Carlos; Raskar, Ramesh; Tibbits, Skylar

2014-12-18

We propose a new design of complex self-evolving structures that vary over time due to environmental interaction. In conventional 3D printing systems, materials are meant to be stable rather than active and fabricated models are designed and printed as static objects. Here, we introduce a novel approach for simulating and fabricating self-evolving structures that transform into a predetermined shape, changing property and function after fabrication. The new locally coordinated bending primitives combine into a single system, allowing for a global deformation which can stretch, fold and bend given environmental stimulus.

Active Printed Materials for Complex Self-Evolving Deformations

PubMed Central

Raviv, Dan; Zhao, Wei; McKnelly, Carrie; Papadopoulou, Athina; Kadambi, Achuta; Shi, Boxin; Hirsch, Shai; Dikovsky, Daniel; Zyracki, Michael; Olguin, Carlos; Raskar, Ramesh; Tibbits, Skylar

2014-01-01

We propose a new design of complex self-evolving structures that vary over time due to environmental interaction. In conventional 3D printing systems, materials are meant to be stable rather than active and fabricated models are designed and printed as static objects. Here, we introduce a novel approach for simulating and fabricating self-evolving structures that transform into a predetermined shape, changing property and function after fabrication. The new locally coordinated bending primitives combine into a single system, allowing for a global deformation which can stretch, fold and bend given environmental stimulus. PMID:25522053

Quantum Approximate Methods for the Atomistic Modeling of Multicomponent Alloys. Chapter 7

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Garces, Jorge; Mosca, Hugo; Gargano, pablo; Noebe, Ronald D.; Abel, Phillip

2007-01-01

This chapter describes the role of quantum approximate methods in the understanding of complex multicomponent alloys at the atomic level. The need to accelerate materials design programs based on economical and efficient modeling techniques provides the framework for the introduction of approximations and simplifications in otherwise rigorous theoretical schemes. As a promising example of the role that such approximate methods might have in the development of complex systems, the BFS method for alloys is presented and applied to Ru-rich Ni-base superalloys and also to the NiAI(Ti,Cu) system, highlighting the benefits that can be obtained from introducing simple modeling techniques to the investigation of such complex systems.

High accuracy mantle convection simulation through modern numerical methods - II: realistic models and problems

NASA Astrophysics Data System (ADS)

Heister, Timo; Dannberg, Juliane; Gassmöller, Rene; Bangerth, Wolfgang

2017-08-01

Computations have helped elucidate the dynamics of Earth's mantle for several decades already. The numerical methods that underlie these simulations have greatly evolved within this time span, and today include dynamically changing and adaptively refined meshes, sophisticated and efficient solvers, and parallelization to large clusters of computers. At the same time, many of the methods - discussed in detail in a previous paper in this series - were developed and tested primarily using model problems that lack many of the complexities that are common to the realistic models our community wants to solve today. With several years of experience solving complex and realistic models, we here revisit some of the algorithm designs of the earlier paper and discuss the incorporation of more complex physics. In particular, we re-consider time stepping and mesh refinement algorithms, evaluate approaches to incorporate compressibility, and discuss dealing with strongly varying material coefficients, latent heat, and how to track chemical compositions and heterogeneities. Taken together and implemented in a high-performance, massively parallel code, the techniques discussed in this paper then allow for high resolution, 3-D, compressible, global mantle convection simulations with phase transitions, strongly temperature dependent viscosity and realistic material properties based on mineral physics data.

CFD-RANS prediction of individual exposure from continuous release of hazardous airborne materials in complex urban environments

NASA Astrophysics Data System (ADS)

Efthimiou, G. C.; Andronopoulos, S.; Bartzis, J. G.; Berbekar, E.; Harms, F.; Leitl, B.

2017-02-01

One of the key issues of recent research on the dispersion inside complex urban environments is the ability to predict individual exposure (maximum dosages) of an airborne material which is released continuously from a point source. The present work addresses the question whether the computational fluid dynamics (CFD)-Reynolds-averaged Navier-Stokes (RANS) methodology can be used to predict individual exposure for various exposure times. This is feasible by providing the two RANS concentration moments (mean and variance) and a turbulent time scale to a deterministic model. The whole effort is focused on the prediction of individual exposure inside a complex real urban area. The capabilities of the proposed methodology are validated against wind-tunnel data (CUTE experiment). The present simulations were performed 'blindly', i.e. the modeller had limited information for the inlet boundary conditions and the results were kept unknown until the end of the COST Action ES1006. Thus, a high uncertainty of the results was expected. The general performance of the methodology due to this 'blind' strategy is good. The validation metrics fulfil the acceptance criteria. The effect of the grid and the turbulence model on the model performance is examined.

Motorizing fibres with geometric zero-energy modes

NASA Astrophysics Data System (ADS)

Baumann, Arthur; Sánchez-Ferrer, Antoni; Jacomine, Leandro; Martinoty, Philippe; Le Houerou, Vincent; Ziebert, Falko; Kulić, Igor M.

2018-06-01

Responsive materials1-3 have been used to generate structures with built-in complex geometries4-6, linear actuators7-9 and microswimmers10-12. These results suggest that complex, fully functional machines composed solely from shape-changing materials might be possible13. Nonetheless, to accomplish rotary motion in these materials still relies on the classical wheel and axle motifs. Here we explore geometric zero-energy modes to elicit rotary motion in elastic materials in the absence of a rigid wheel travelling around an axle. We show that prestrained polymer fibres closed into rings exhibit self-actuation and continuous motion when placed between two heat baths due to elastic deformations that arise from rotational-symmetry breaking around the rod's axis. Our findings illustrate a simple but robust model to create active motion in mechanically prestrained objects.

Mathematical models of functioning and allocation indicators of road-transport complex resources in the fuel and raw materials region

NASA Astrophysics Data System (ADS)

Buyvis, V. A.; Novichikhin, A. V.; Temlyantsev, M. V.

2017-09-01

A number of features of coal industry functioning was determined for the conditions of Kemerovo region, and the specifics of planning and organization of coal transportation were revealed. The analysis of indicators of motor and railway types of transport in the process of coal transportation was executed. The necessity of improving the tools of coal products transportation in the modern conditions is substantiated. Specific features of functioning of a road-transport complex in the fuel and raw material region (on the example of Kemerovo region) are determined. The modern scientific and applied problems of functioning and allocation of the road-transport complex resources are identified. To justify the management decisions on the development and improvement of road-transport complex a set of indicators are proposed: infrastructural, transportation performance, operating, social and economic. Mathematical models of indicators are recommended for formulation and justification of decisions made during operational and strategic planning of development, evaluation and development of algorithms of functioning and allocation of road-transport sector in Kemerovo region in the future.

Results of studying creep and long-term strength of metals at the Institute of Mechanics at the Lomonosov Moscow State University (To Yu. N. Rabotnov's Anniversary)

NASA Astrophysics Data System (ADS)

Lokoshchenko, A. M.

2014-01-01

Basic results of experimental and theoretical research of creep processes and long-term strength of metals obtained by researchers of the Institute of Mechanics at the Lomonosov Moscow State University are presented. These results further develop and refine the kinetic theory of creep and long-duration strength proposed by Yu. N. Rabotnov. Some problems arising in formulating various types of kinetic equations and describing experimental data for materials that can be considered as statically homogeneous materials (in studying the process of deformation and rupture of such materials, there is no need to study the evolution of individual cracks) are considered. The main specific features of metal creep models at constant and variable stresses, in uniaxial and complex stress states, and with allowance for one or two damage parameters are described. Criterial and kinetic approaches used to determine long-term strength under conditions of a complex stress state are considered. Methods of modeling the metal behavior in an aggressive medium are described. A possibility of using these models for solving engineering problems is demonstrated.

A Modified Theoretical Model of Intrinsic Hardness of Crystalline Solids

PubMed Central

Dai, Fu-Zhi; Zhou, Yanchun

2016-01-01

Super-hard materials have been extensively investigated due to their practical importance in numerous industrial applications. To stimulate the design and exploration of new super-hard materials, microscopic models that elucidate the fundamental factors controlling hardness are desirable. The present work modified the theoretical model of intrinsic hardness proposed by Gao. In the modification, we emphasize the critical role of appropriately decomposing a crystal to pseudo-binary crystals, which should be carried out based on the valence electron population of each bond. After modification, the model becomes self-consistent and predicts well the hardness values of many crystals, including crystals composed of complex chemical bonds. The modified model provides fundamental insights into the nature of hardness, which can facilitate the quest for intrinsic super-hard materials. PMID:27604165

On the Use of Biaxial Properties in Modeling Annulus as a Holzapfel–Gasser–Ogden Material

PubMed Central

Momeni Shahraki, Narjes; Fatemi, Ali; Goel, Vijay K.; Agarwal, Anand

2015-01-01

Besides the biology, stresses and strains within the tissue greatly influence the location of damage initiation and mode of failure in an intervertebral disk. Finite element models of a functional spinal unit (FSU) that incorporate reasonably accurate geometry and appropriate material properties are suitable to investigate such issues. Different material models and techniques have been used to model the anisotropic annulus fibrosus, but the abilities of these models to predict damage initiation in the annulus and to explain clinically observed phenomena are unclear. In this study, a hyperelastic anisotropic material model for the annulus with two different sets of material constants, experimentally determined using uniaxial and biaxial loading conditions, were incorporated in a 3D finite element model of a ligamentous FSU. The purpose of the study was to highlight the biomechanical differences (e.g., intradiscal pressure, motion, forces, stresses, strains, etc.) due to the dissimilarity between the two sets of material properties (uniaxial and biaxial). Based on the analyses, the biaxial constants simulations resulted in better agreements with the in vitro and in vivo data, and thus are more suitable for future damage analysis and failure prediction of the annulus under complex multiaxial loading conditions. PMID:26090359

Reassessing Geophysical Models of the Bushveld Complex in 3D

NASA Astrophysics Data System (ADS)

Cole, J.; Webb, S. J.; Finn, C.

2012-12-01

Conceptual geophysical models of the Bushveld Igneous Complex show three possible geometries for its mafic component: 1) Separate intrusions with vertical feeders for the eastern and western lobes (Cousins, 1959) 2) Separate dipping sheets for the two lobes (Du Plessis and Kleywegt, 1987) 3) A single saucer-shaped unit connected at depth in the central part between the two lobes (Cawthorn et al, 1998) Model three incorporates isostatic adjustment of the crust in response to the weight of the dense mafic material. The model was corroborated by results of a broadband seismic array over southern Africa, known as the Southern African Seismic Experiment (SASE) (Nguuri, et al, 2001; Webb et al, 2004). This new information about the crustal thickness only became available in the last decade and could not be considered in the earlier models. Nevertheless, there is still on-going debate as to which model is correct. All of the models published up to now have been done in 2 or 2.5 dimensions. This is not well suited to modelling the complex geometry of the Bushveld intrusion. 3D modelling takes into account effects of variations in geometry and geophysical properties of lithologies in a full three dimensional sense and therefore affects the shape and amplitude of calculated fields. The main question is how the new knowledge of the increased crustal thickness, as well as the complexity of the Bushveld Complex, will impact on the gravity fields calculated for the existing conceptual models, when modelling in 3D. The three published geophysical models were remodelled using full 3Dl potential field modelling software, and including crustal thickness obtained from the SASE. The aim was not to construct very detailed models, but to test the existing conceptual models in an equally conceptual way. Firstly a specific 2D model was recreated in 3D, without crustal thickening, to establish the difference between 2D and 3D results. Then the thicker crust was added. Including the less dense, thicker crust underneath the Bushveld Complex necessitates the presence of dense material in the central area between the eastern and western lobes. The simplest way to achieve this is to model the mafic component of the Bushveld Complex as a single intrusion. This is similar to what the first students of the Bushveld Complex suggested. Conceptual models are by definition simplified versions of the real situation, and the geometry of the Bushveld Complex is expected to be much more intricate. References Cawthorn, R.G., Cooper, G.R.J., Webb, S.J. (1998). Connectivity between the western and eastern limbs of the Bushveld Complex. S Afr J Geol, 101, 291-298. Cousins, C.A. (1959). The structure of the mafic portion of the Bushveld Igneous Complex. Trans Geol Soc S Afr, 62, 179-189. Du Plessis, A., Kleywegt, R.J. (1987). A dipping sheet model for the mafic lobes of the Bushveld Complex. S Afr J Geol, 90, 1-6. Nguuri, T.K., Gore, J., James, D.E., Webb, S.J., Wright, C., Zengeni, T.G., Gwavava, O., Snoke, J.A. and Kaapvaal Seismic Group. (2001). Crustal structure beneath southern Africa and its implications for the formation and evolution of the Kaapvaal and Zimbabwe cratons. Geoph Res Lett, 28, 2501-2504. Webb, S.J., Cawthorn, R.G., Nguuri, T., James, D. (2004). Gravity modelling of Bushveld Complex connectivity supported by Southern African Seismic Experiment results, S Afr J Geol, 107, 207-218.

Numerical study of impact erosion of multiple solid particle

NASA Astrophysics Data System (ADS)

Zheng, Chao; Liu, Yonghong; Chen, Cheng; Qin, Jie; Ji, Renjie; Cai, Baoping

2017-11-01

Material erosion caused by continuous particle impingement during hydraulic fracturing results in significant economic loss and increased production risks. The erosion process is complex and has not been clearly explained through physical experiments. To address this problem, a multiple particle model in a 3D configuration was proposed to investigate the dynamic erosion process. This approach can significantly reduce experiment costs. The numerical model considered material damping and elastic-plastic material behavior of target material. The effects of impact parameters on erosion characteristics, such as plastic deformation, contact time, and energy loss rate, were investigated. Based on comprehensive studies, the dynamic erosion mechanism and geometry evolution of eroded crater was obtained. These findings can provide a detailed erosion process of target material and insights into the material erosion caused by multiple particle impingement.

Complexity in modeling of residual stresses and strains during polymerization of bone cement: effects of conversion, constraint, heat transfer, and viscoelastic property changes.

PubMed

Gilbert, Jeremy L

2006-12-15

Aseptic loosening of cemented joint prostheses remains a significant concern in orthopedic biomaterials. One possible contributor to cement loosening is the development of porosity, residual stresses, and local fracture of the cement that may arise from the in-situ polymerization of the cement. In-situ polymerization of acrylic bone cement is a complex set of interacting processes that involve polymerization reactions, heat generation and transfer, full or partial mechanical constraint, evolution of conversion- and temperature-dependent viscoelastic material properties, and thermal and conversion-driven changes in the density of the cement. Interactions between heat transfer and polymerization can lead to polymerization fronts moving through the material. Density changes during polymerization can, in the presence of mechanical constraint, lead to the development of locally high residual strain energy and residual stresses. This study models the interactions during bone cement polymerization and determines how residual stresses develop in cement and incorporates temperature and conversion-dependent viscoelastic behavior. The results show that the presence of polymerization fronts in bone cement result in locally high residual strain energies. A novel heredity integral approach is presented to track residual stresses incorporating conversion and temperature dependent material property changes. Finally, the relative contribution of thermal- and conversion-dependent strains to residual stresses is evaluated and it is found that the conversion-based strains are the major contributor to the overall behavior. This framework provides the basis for understanding the complex development of residual stresses and can be used as the basis for developing more complex models of cement behavior.

Fused deposition of ceramics: A comprehensive experimental, analytical and computational study of material behavior, fabrication process and equipment design

NASA Astrophysics Data System (ADS)

Bellini, Anna

Customer-driven product customization and continued demand for cost and time savings have generated a renewed interest in agile manufacturing based on improvements on Rapid Prototyping (RP) technologies. The advantages of RP technologies are: (1) ability to shorten the product design and development time, (2) suitability for automation and decrease in the level of human intervention, (3) ability to build many geometrically complex shapes. A shift from "prototyping" to "manufacturing" necessitates the following improvements: (1) Flexibility in choice of materials; (2) Part integrity and built-in characteristics to meet performance requirements; (3) Dimensional stability and tolerances; (4) Improved surface finish. A project funded by ONR has been undertaken to develop an agile manufacturing technology for fabrication of ceramic and multi-component parts to meet various needs of the Navy, such as transducers, etc. The project is based on adaptation of a layered manufacturing concept since the program required that the new technology be developed based on a commercially available RP technology. Among various RP technologies available today, Fused Deposition Modeling (FDM) has been identified as the focus of this research because of its potential versatility in the choice of materials and deposition configuration. This innovative approach allows for designing and implementing highly complex internal architectures into parts through deposition of different materials in a variety of configurations in such a way that the finished product exhibit characteristics to meet the performance requirements. This implies that, in principle, one can tailor-make the assemble of materials and structures as per specifications of an optimum design. The program objectives can be achieved only through accurate process modeling and modeling of material behavior. Oftentimes, process modeling is based on some type of computational approach where as modeling of material behavior is based on extensive experimental investigations. Studies are conducted in the following categories: (1) Flow modeling during extrusion and deposition; (2) Thermal modeling; (3) Flow control during deposition; (4) Product characterization and property determination for dimensional analysis; (5) Development of a novel technology based on a mini-extrusion system. Studies in each of these stages have involved experimental as well as analytical approaches to develop a comprehensive modeling.

Influence of muscle-tendon complex geometrical parameters on modeling passive stretch behavior with the Discrete Element Method.

PubMed

Roux, A; Laporte, S; Lecompte, J; Gras, L-L; Iordanoff, I

2016-01-25

The muscle-tendon complex (MTC) is a multi-scale, anisotropic, non-homogeneous structure. It is composed of fascicles, gathered together in a conjunctive aponeurosis. Fibers are oriented into the MTC with a pennation angle. Many MTC models use the Finite Element Method (FEM) to simulate the behavior of the MTC as a hyper-viscoelastic material. The Discrete Element Method (DEM) could be adapted to model fibrous materials, such as the MTC. DEM could capture the complex behavior of a material with a simple discretization scheme and help in understanding the influence of the orientation of fibers on the MTC׳s behavior. The aims of this study were to model the MTC in DEM at the macroscopic scale and to obtain the force/displacement curve during a non-destructive passive tensile test. Another aim was to highlight the influence of the geometrical parameters of the MTC on the global mechanical behavior. A geometrical construction of the MTC was done using discrete element linked by springs. Young׳s modulus values of the MTC׳s components were retrieved from the literature to model the microscopic stiffness of each spring. Alignment and re-orientation of all of the muscle׳s fibers with the tensile axis were observed numerically. The hyper-elastic behavior of the MTC was pointed out. The structure׳s effects, added to the geometrical parameters, highlight the MTC׳s mechanical behavior. It is also highlighted by the heterogeneity of the strain of the MTC׳s components. DEM seems to be a promising method to model the hyper-elastic macroscopic behavior of the MTC with simple elastic microscopic elements. Copyright © 2015 Elsevier Ltd. All rights reserved.

Stiffness distribution in insect cuticle: a continuous or a discontinuous profile?

PubMed

Rajabi, H; Jafarpour, M; Darvizeh, A; Dirks, J-H; Gorb, S N

2017-07-01

Insect cuticle is a biological composite with a high degree of complexity in terms of both architecture and material composition. Given the complex morphology of many insect body parts, finite-element (FE) models play an important role in the analysis and interpretation of biomechanical measurements, taken by either macroscopic or nanoscopic techniques. Many previous studies show that the interpretation of nanoindentation measurements of this layered composite material is very challenging. To develop accurate FE models, it is of particular interest to understand more about the variations in the stiffness through the thickness of the cuticle. Considering the difficulties of making direct measurements, in this study, we use the FE method to analyse previously published data and address this issue numerically. For this purpose, sets of continuous or discontinuous stiffness profiles through the thickness of the cuticle were mathematically described. The obtained profiles were assigned to models developed based on the cuticle of three insect species with different geometries and layer configurations. The models were then used to simulate the mechanical behaviour of insect cuticles subjected to nanoindentation experiments. Our results show that FE models with discontinuous exponential stiffness gradients along their thickness were able to predict the stress and deformation states in insect cuticle very well. Our results further suggest that, for more accurate measurements and interpretation of nanoindentation test data, the ratio of the indentation depth to cuticle thickness should be limited to 7% rather than the traditional '10% rule'. The results of this study thus might be useful to provide a deeper insight into the biomechanical consequences of the distinct material distribution in insect cuticle and also to form a basis for more realistic modelling of this complex natural composite. © 2017 The Author(s).

Micromechanical model for protein materials: From macromolecules to macroscopic fibers

NASA Astrophysics Data System (ADS)

Puglisi, G.; De Tommasi, D.; Pantano, M. F.; Pugno, N. M.; Saccomandi, G.

2017-10-01

We propose a model for the mechanical behavior of protein materials. Based on a limited number of experimental macromolecular parameters (persistence and contour length) we obtain the macroscopic behavior of keratin fibers (human, cow, and rabbit hair), taking into account the damage and residual stretches effects that are fundamental in many functions of life. We also show the capability of our approach to describe the main dissipation and permanent strain effects observed in the more complex spider silk fibers. The comparison between our results and the data obtained experimentally from cyclic tests demonstrates that our model is robust and is able to reproduce with a remarkable accuracy the experimental behavior of all protein materials we tested.

Modeling ultrasound propagation through material of increasing geometrical complexity.

PubMed

Odabaee, Maryam; Odabaee, Mostafa; Pelekanos, Matthew; Leinenga, Gerhard; Götz, Jürgen

2018-06-01

Ultrasound is increasingly being recognized as a neuromodulatory and therapeutic tool, inducing a broad range of bio-effects in the tissue of experimental animals and humans. To achieve these effects in a predictable manner in the human brain, the thick cancellous skull presents a problem, causing attenuation. In order to overcome this challenge, as a first step, the acoustic properties of a set of simple bone-modeling resin samples that displayed an increasing geometrical complexity (increasing step sizes) were analyzed. Using two Non-Destructive Testing (NDT) transducers, we found that Wiener deconvolution predicted the Ultrasound Acoustic Response (UAR) and attenuation caused by the samples. However, whereas the UAR of samples with step sizes larger than the wavelength could be accurately estimated, the prediction was not accurate when the sample had a smaller step size. Furthermore, a Finite Element Analysis (FEA) performed in ANSYS determined that the scattering and refraction of sound waves was significantly higher in complex samples with smaller step sizes compared to simple samples with a larger step size. Together, this reveals an interaction of frequency and geometrical complexity in predicting the UAR and attenuation. These findings could in future be applied to poro-visco-elastic materials that better model the human skull. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

Verification of a Finite Element Model for Pyrolyzing Ablative Materials

NASA Technical Reports Server (NTRS)

Risch, Timothy K.

2017-01-01

Ablating thermal protection system (TPS) materials have been used in many reentering spacecraft and in other applications such as rocket nozzle linings, fire protection materials, and as countermeasures for directed energy weapons. The introduction of the finite element model to the analysis of ablation has arguably resulted in improved computational capabilities due the flexibility and extended applicability of the method, especially to complex geometries. Commercial finite element codes often provide enhanced capability compared to custom, specially written programs based on versatility, usability, pre- and post-processing, grid generation, total life-cycle costs, and speed.

Computational Electromagnetic Modeling of SansEC(Trade Mark) Sensors

NASA Technical Reports Server (NTRS)

Smith, Laura J.; Dudley, Kenneth L.; Szatkowski, George N.

2011-01-01

This paper describes the preliminary effort to apply computational design tools to aid in the development of an electromagnetic SansEC resonant sensor composite materials damage detection system. The computational methods and models employed on this research problem will evolve in complexity over time and will lead to the development of new computational methods and experimental sensor systems that demonstrate the capability to detect, diagnose, and monitor the damage of composite materials and structures on aerospace vehicles.

A Unified Approach for Modeling Inelastic Behavior of Structural Metals under Complex Cyclic Loadings.

DTIC Science & Technology

1977-05-01

this report are not to be used for advertising , publication, or promotional purposes. Citat ion of trade names does not constitute an off icial... Vs . Real Materials 3 PLASTIC HYSTERESIS PHENOMENA 12 Observed Transient Phenomena Analysis of Hysteresis Loops Observed Typical Yie ld Range...strain or stress amp litude). Fitr examp le , if varm m uus sited hyshet esis loops produced by the model a me super- Memory Modei Vs . Real Materials

Modeling the self-assembly of ordered nanoporous materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Monson, Peter; Auerbach, Scott

This report describes progress on a collaborative project on the multiscale modeling of the assembly processes in the synthesis of nanoporous materials. Such materials are of enormous importance in modern technology with application in the chemical process industries, biomedicine and biotechnology as well as microelectronics. The project focuses on two important classes of materials: i) microporous crystalline materials, such as zeolites, and ii) ordered mesoporous materials. In the first case the pores are part of the crystalline structure, while in the second the structures are amorphous on the atomistic length scale but where surfactant templating gives rise to order onmore » the length scale of 2 - 20 nm. We have developed a modeling framework that encompasses both these kinds of materials. Our models focus on the assembly of corner sharing silica tetrahedra in the presence of structure directing agents. We emphasize a balance between sufficient realism in the models and computational tractibility given the complex many-body phenomena. We use both on-lattice and off-lattice models and the primary computational tools are Monte Carlo simulations with sampling techniques and ensembles appropriate to specific situations. Our modeling approach is the first to capture silica polymerization, nanopore crystallization, and mesopore formation through computer-simulated self assembly.« less

Modeling the dynamic crush of impact mitigating materials

NASA Astrophysics Data System (ADS)

Logan, R. W.; McMichael, L. D.

1995-05-01

Crushable materials are commonly utilized in the design of structural components to absorb energy and mitigate shock during the dynamic impact of a complex structure, such as an automobile chassis or drum-type shipping container. The development and application of several finite-element material models which have been developed at various times at LLNL for DYNA3D are discussed. Between the models, they are able to account for several of the predominant mechanisms which typically influence the dynamic mechanical behavior of crushable materials. One issue we addressed was that no single existing model would account for the entire gambit of constitutive features which are important for crushable materials. Thus, we describe the implementation and use of an additional material model which attempts to provide a more comprehensive model of the mechanics of crushable material behavior. This model combines features of the pre-existing DYNA models and incorporates some new features as well in an invariant large-strain formulation. In addition to examining the behavior of a unit cell in uniaxial compression, two cases were chosen to evaluate the capabilities and accuracy of the various material models in DYNA. In the first case, a model for foam filled box beams was developed and compared to test data from a four-point bend test. The model was subsequently used to study its effectiveness in energy absorption in an aluminum extrusion, spaceframe, vehicle chassis. The second case examined the response of the AT-400A shipping container and the performance of the overpack material during accident environments selected from 10CFR71 and IAEA regulations.

Physics-based statistical learning approach to mesoscopic model selection.

PubMed

Taverniers, Søren; Haut, Terry S; Barros, Kipton; Alexander, Francis J; Lookman, Turab

2015-11-01

In materials science and many other research areas, models are frequently inferred without considering their generalization to unseen data. We apply statistical learning using cross-validation to obtain an optimally predictive coarse-grained description of a two-dimensional kinetic nearest-neighbor Ising model with Glauber dynamics (GD) based on the stochastic Ginzburg-Landau equation (sGLE). The latter is learned from GD "training" data using a log-likelihood analysis, and its predictive ability for various complexities of the model is tested on GD "test" data independent of the data used to train the model on. Using two different error metrics, we perform a detailed analysis of the error between magnetization time trajectories simulated using the learned sGLE coarse-grained description and those obtained using the GD model. We show that both for equilibrium and out-of-equilibrium GD training trajectories, the standard phenomenological description using a quartic free energy does not always yield the most predictive coarse-grained model. Moreover, increasing the amount of training data can shift the optimal model complexity to higher values. Our results are promising in that they pave the way for the use of statistical learning as a general tool for materials modeling and discovery.

Atomistic Modeling of Corrosion Events at the Interface between a Metal and Its Environment

DOE PAGES

Taylor, Christopher D.

2012-01-01

Atomistic simulation is a powerful tool for probing the structure and properties of materials and the nature of chemical reactions. Corrosion is a complex process that involves chemical reactions occurring at the interface between a material and its environment and is, therefore, highly suited to study by atomistic modeling techniques. In this paper, the complex nature of corrosion processes and mechanisms is briefly reviewed. Various atomistic methods for exploring corrosion mechanisms are then described, and recent applications in the literature surveyed. Several instances of the application of atomistic modeling to corrosion science are then reviewed in detail, including studies ofmore » the metal-water interface, the reaction of water on electrified metallic interfaces, the dissolution of metal atoms from metallic surfaces, and the role of competitive adsorption in controlling the chemical nature and structure of a metallic surface. Some perspectives are then given concerning the future of atomistic modeling in the field of corrosion science.« less

Forward ultrasonic model validation using wavefield imaging methods

NASA Astrophysics Data System (ADS)

Blackshire, James L.

2018-04-01

The validation of forward ultrasonic wave propagation models in a complex titanium polycrystalline material system is accomplished using wavefield imaging methods. An innovative measurement approach is described that permits the visualization and quantitative evaluation of bulk elastic wave propagation and scattering behaviors in the titanium material for a typical focused immersion ultrasound measurement process. Results are provided for the determination and direct comparison of the ultrasonic beam's focal properties, mode-converted shear wave position and angle, and scattering and reflection from millimeter-sized microtexture regions (MTRs) within the titanium material. The approach and results are important with respect to understanding the root-cause backscatter signal responses generated in aerospace engine materials, where model-assisted methods are being used to understand the probabilistic nature of the backscatter signal content. Wavefield imaging methods are shown to be an effective means for corroborating and validating important forward model predictions in a direct manner using time- and spatially-resolved displacement field amplitude measurements.

Exemplar for simulation challenges: Large-deformation micromechanics of Sylgard 184/glass microballoon syntactic foams.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, Judith Alice; Long, Kevin Nicholas

2018-05-01

Sylgard® 184/Glass Microballoon (GMB) potting material is currently used in many NW systems. Analysts need a macroscale constitutive model that can predict material behavior under complex loading and damage evolution. To address this need, ongoing modeling and experimental efforts have focused on study of damage evolution in these materials. Micromechanical finite element simulations that resolve individual GMB and matrix components promote discovery and better understanding of the material behavior. With these simulations, we can study the role of the GMB volume fraction, time-dependent damage, behavior under confined vs. unconfined compression, and the effects of partial damage. These simulations are challengingmore » and push the boundaries of capability even with the high performance computing tools available at Sandia. We summarize the major challenges and the current state of this modeling effort, as an exemplar of micromechanical modeling needs that can motivate advances in future computing efforts.« less

Experimental Evaluation of Equivalent-Fluid Models for Melamine Foam

NASA Technical Reports Server (NTRS)

Allen, Albert R.; Schiller, Noah H.

2016-01-01

Melamine foam is a soft porous material commonly used in noise control applications. Many models exist to represent porous materials at various levels of fidelity. This work focuses on rigid frame equivalent fluid models, which represent the foam as a fluid with a complex speed of sound and density. There are several empirical models available to determine these frequency dependent parameters based on an estimate of the material flow resistivity. Alternatively, these properties can be experimentally educed using an impedance tube setup. Since vibroacoustic models are generally sensitive to these properties, this paper assesses the accuracy of several empirical models relative to impedance tube measurements collected with melamine foam samples. Diffuse field sound absorption measurements collected using large test articles in a laboratory are also compared with absorption predictions determined using model-based and measured foam properties. Melamine foam slabs of various thicknesses are considered.

Modeling of Laser Material Interactions

NASA Astrophysics Data System (ADS)

Garrison, Barbara

2009-03-01

Irradiation of a substrate by laser light initiates the complex chemical and physical process of ablation where large amounts of material are removed. Ablation has been successfully used in techniques such as nanolithography and LASIK surgery, however a fundamental understanding of the process is necessary in order to further optimize and develop applications. To accurately describe the ablation phenomenon, a model must take into account the multitude of events which occur when a laser irradiates a target including electronic excitation, bond cleavage, desorption of small molecules, ongoing chemical reactions, propagation of stress waves, and bulk ejection of material. A coarse grained molecular dynamics (MD) protocol with an embedded Monte Carlo (MC) scheme has been developed which effectively addresses each of these events during the simulation. Using the simulation technique, thermal and chemical excitation channels are separately studied with a model polymethyl methacrylate system. The effects of the irradiation parameters and reaction pathways on the process dynamics are investigated. The mechanism of ablation for thermal processes is governed by a critical number of bond breaks following the deposition of energy. For the case where an absorbed photon directly causes a bond scission, ablation occurs following the rapid chemical decomposition of material. The study provides insight into the influence of thermal and chemical processes in polymethyl methacrylate and facilitates greater understanding of the complex nature of polymer ablation.

Biaxial experiments supporting the development of constitutive theories for advanced high-temperature materials

NASA Technical Reports Server (NTRS)

Ellis, J. R.

1988-01-01

Complex states of stress and strain are introduced into components during service in engineering applications. It follows that analysis of such components requires material descriptions, or constitutive theories, which reflect the tensorial nature of stress and strain. For applications involving stress levels above yield, the situation is more complex in that material response is both nonlinear and history dependent. This has led to the development of viscoplastic constitutive theories which introduce time by expressing the flow and evolutionary equation in the form of time derivatives. Models were developed here which can be used to analyze high temperature components manufactured from advanced composite materials. In parallel with these studies, effort was directed at developing multiaxial testing techniques to verify the various theories. Recent progress in the development of constitutive theories from both the theoretical and experimental viewpoints are outlined. One important aspect is that material descriptions for advanced composite materials which can be implemented in general purpose finite element codes and used for practical design are verified.

Electro-Statically Stricted Polymers (ESSP)

NASA Technical Reports Server (NTRS)

Liu, C.; Bar-Cohen, Y.; Leary, S.

1999-01-01

Miniature, lightweight, miser actuators that operate similar to biological muscles can be used to develop robotic devices with unmatched capabilities and impact many technology areas. Electroactive polymers (EAP) offer the potential to producing such actuators and their main attractive feature is their ability to induce relatively large bending or longitudinal strain. EAP actuators can change the paradigm about the complexity of robots, where robotic components such as motors, gears, bearings, and others can be eliminated with simple drive mechanisms. Generally, these materials produce a relatively low force and the applications that can be considered at the current state of the art are relatively limited. While improved material are being developed there is a need for methods to develop longitudinal actuators that can contract similar to muscles. In this study, the authors began investigating the electromechanical behavior of polymers in reaction to a complex configuration of electric fields. A computer model was used to simulate the electromechanical response. Efforts were made to develop both the material basis as well as the electromechanical modeling of the actuator.

4D Origami by Smart Embroidery.

PubMed

Stoychev, Georgi; Razavi, Mir Jalil; Wang, Xianqiao; Ionov, Leonid

2017-09-01

There exist many methods for processing of materials: extrusion, injection molding, fibers spinning, 3D printing, to name a few. In most cases, materials with a static, fixed shape are produced. However, numerous advanced applications require customized elements with reconfigurable shape. The few available techniques capable of overcoming this problem are expensive and/or time-consuming. Here, the use of one of the most ancient technologies for structuring, embroidering, is proposed to generate sophisticated patterns of active materials, and, in this way, to achieve complex actuation. By combining experiments and computational modeling, the fundamental rules that can predict the folding behavior of sheets with a variety of stitch-patterns are elucidated. It is demonstrated that theoretical mechanics analysis is only suitable to predict the behavior of the simplest experimental setups, whereas computer modeling gives better predictions for more complex cases. Finally, the applicability of the rules by designing basic origami structures and wrinkling substrates with controlled thermal insulation properties is shown. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Inverse estimation of the elastic and anelastic properties of the porous frame of anisotropic open-cell foams.

PubMed

Cuenca, Jacques; Göransson, Peter

2012-08-01

This paper presents a method for simultaneously identifying both the elastic and anelastic properties of the porous frame of anisotropic open-cell foams. The approach is based on an inverse estimation procedure of the complex stiffness matrix of the frame by performing a model fit of a set of transfer functions of a sample of material subjected to compression excitation in vacuo. The material elastic properties are assumed to have orthotropic symmetry and the anelastic properties are described using a fractional-derivative model within the framework of an augmented Hooke's law. The inverse estimation problem is formulated as a numerical optimization procedure and solved using the globally convergent method of moving asymptotes. To show the feasibility of the approach a numerically generated target material is used here as a benchmark. It is shown that the method provides the full frequency-dependent orthotropic complex stiffness matrix within a reasonable degree of accuracy.

An approach to achieve progress in spacecraft shielding

NASA Astrophysics Data System (ADS)

Thoma, K.; Schäfer, F.; Hiermaier, S.; Schneider, E.

2004-01-01

Progress in shield design against space debris can be achieved only when a combined approach based on several tools is used. This approach depends on the combined application of advanced numerical methods, specific material models and experimental determination of input parameters for these models. Examples of experimental methods for material characterization are given, covering the range from quasi static to very high strain rates for materials like Nextel and carbon fiber-reinforced materials. Mesh free numerical methods have extraordinary capabilities in the simulation of extreme material behaviour including complete failure with phase changes, combined with shock wave phenomena and the interaction with structural components. In this paper the benefits from combining numerical methods, material modelling and detailed experimental studies for shield design are demonstrated. The following examples are given: (1) Development of a material model for Nextel and Kevlar-Epoxy to enable numerical simulation of hypervelocity impacts on complex heavy protection shields for the International Space Station. (2) The influence of projectile shape on protection performance of Whipple Shields and how experimental problems in accelerating such shapes can be overcome by systematic numerical simulation. (3) The benefits of using metallic foams in "sandwich bumper shields" for spacecraft and how to approach systematic characterization of such materials.

ULTRASONIC STUDIES OF THE FUNDAMENTAL MECHANISMS OF RECRYSTALLIZATION AND SINTERING OF METALS

DOE Office of Scientific and Technical Information (OSTI.GOV)

TURNER, JOSEPH A.

2005-11-30

The purpose of this project was to develop a fundamental understanding of the interaction of an ultrasonic wave with complex media, with specific emphases on recrystallization and sintering of metals. A combined analytical, numerical, and experimental research program was implemented. Theoretical models of elastic wave propagation through these complex materials were developed using stochastic wave field techniques. The numerical simulations focused on finite element wave propagation solutions through complex media. The experimental efforts were focused on corroboration of the models developed and on the development of new experimental techniques. The analytical and numerical research allows the experimental results to bemore » interpreted quantitatively.« less

Slow dynamics in glasses: A comparison between theory and experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Phillips, J. C.

Minimalist theories of complex systems are broadly of two kinds: mean field and axiomatic. So far, all theories of complex properties absent from simple systems and intrinsic to glasses are axiomatic. Stretched Exponential Relaxation (SER) is the prototypical complex temporal property of glasses, discovered by Kohlrausch 150 years ago, and now observed almost universally in microscopically homogeneous, complex nonequilibrium materials, including luminescent electronic Coulomb glasses. A critical comparison of alternative axiomatic theories with both numerical simulations and experiments strongly favors channeled dynamical trap models over static percolative or energy landscape models. The topics discussed cover those reported since the author'smore » review article in 1996, with an emphasis on parallels between channel bifurcation in electronic and molecular relaxation.« less

DEM study on the interaction between wet cohesive granular materials and tools

NASA Astrophysics Data System (ADS)

Tsuji, Takuya; Matsui, Yu; Nakagawa, Yuta; Kadono, Yuuichi; Tanaka, Toshitsugu

2013-06-01

A model based on discrete element method has been developed for the interaction between wet cohesive granular materials and mechanical tools with complex geometry. To obtain realistic results, the motion of 52.5 million particles has been simulated and the formation of multiple shear bands during an excavation process by a bulldozer blade was observed.

Complex Study of the Physical Properties of Reticulated Vitreous Carbon

NASA Astrophysics Data System (ADS)

Alifanov, O. M.; Cherepanov, V. V.; Morzhukhina, A. V.

2015-01-01

We give an example of using a two-level identifi cation system incorporating an augmented mathematical model covering the structure, the thermal, electrophysical, and optical properties of nonmetallic ultraporous reticulated materials. The model, when combined with a nonstationary thermal experiment and methods of the theory of inverse heat transfer problems, permits determining the little studied characteristics of the above materials. We present some of the results of investigations of reticulated vitreous carbon confirming the possibility of using it in a number of engineering applications.

Auto-Origami and Soft Programmable Transformers: Simulation Studies of Liquid Crystal Elastomers and Swelling Polymer Gels

NASA Astrophysics Data System (ADS)

Konya, Andrew; Santangelo, Christian; Selinger, Robin

2014-03-01

When the underlying microstructure of an actuatable material varies in space, simple sheets can transform into complex shapes. Using nonlinear finite element elastodynamic simulations, we explore the design space of two such materials: liquid crystal elastomers and swelling polymer gels. Liquid crystal elastomers (LCE) undergo shape transformations induced by stimuli such as heating/cooling or illumination; complex deformations may be programmed by ``blueprinting'' a non-uniform director field in the sample when the polymer is cross-linked. Similarly, swellable gels can undergo shape change when they are swollen anisotropically as programmed by recently developed halftone gel lithography techniques. For each of these materials we design and test programmable motifs which give rise to complex deformation trajectories including folded structures, soft swimmers, apertures that open and close, bas relief patterns, and other shape transformations inspired by art and nature. In order to accommodate the large computational needs required to model these materials, our 3-d nonlinear finite element elastodynamics simulation algorithm is implemented in CUDA, running on a single GPU-enabled workstation.

Transverse thermal conductivity of porous materials made from aligned nano- and microcylindrical pores

NASA Astrophysics Data System (ADS)

Prasher, Ravi

2006-09-01

Nanoporous and microporous materials made from aligned cylindrical pores play important roles in present technologies and will play even bigger roles in future technologies. The insight into the phonon thermal conductivity of these materials is important and relevant in many technologies and applications. Since the mean free path of phonons can be comparable to the pore size and interpore distance, diffusion-approximation based effective medium models cannot be used to predict the thermal conductivity of these materials. Strictly speaking, the Boltzmann transport equation (BTE) must be solved to capture the ballistic nature of thermal transport; however, solving BTE in such a complex network of pores is impractical. As an alternative, we propose an approximate ballistic-diffusive microscopic effective medium model for predicting the thermal conductivity of phonons in two-dimensional nanoporous and microporous materials made from aligned cylindrical pores. The model captures the size effects due to the pore diameter and the interpore distance and reduces to diffusion-approximation based models for macroporous materials. The results are in good agreement with experimental data.

Complexity reduction of biochemical rate expressions.

PubMed

Schmidt, Henning; Madsen, Mads F; Danø, Sune; Cedersund, Gunnar

2008-03-15

The current trend in dynamical modelling of biochemical systems is to construct more and more mechanistically detailed and thus complex models. The complexity is reflected in the number of dynamic state variables and parameters, as well as in the complexity of the kinetic rate expressions. However, a greater level of complexity, or level of detail, does not necessarily imply better models, or a better understanding of the underlying processes. Data often does not contain enough information to discriminate between different model hypotheses, and such overparameterization makes it hard to establish the validity of the various parts of the model. Consequently, there is an increasing demand for model reduction methods. We present a new reduction method that reduces complex rational rate expressions, such as those often used to describe enzymatic reactions. The method is a novel term-based identifiability analysis, which is easy to use and allows for user-specified reductions of individual rate expressions in complete models. The method is one of the first methods to meet the classical engineering objective of improved parameter identifiability without losing the systems biology demand of preserved biochemical interpretation. The method has been implemented in the Systems Biology Toolbox 2 for MATLAB, which is freely available from http://www.sbtoolbox2.org. The Supplementary Material contains scripts that show how to use it by applying the method to the example models, discussed in this article.

Bi-material plane with interface crack for the model of semi-linear material

NASA Astrophysics Data System (ADS)

Domanskaya, T. O.; Malkov, V. M.; Malkova, Yu. V.

2018-05-01

The singular plane problems of nonlinear elasticity (plane strain and plane stress) are considered for bi-material infinite plane with interface crack. The plane is formed of two half-planes. Mechanical properties of half-planes are described by the model of semi-linear material. Using model of this harmonic material has allowed to apply the theory of complex functions and to obtain exact analytical global solutions of some nonlinear problems. Among them the problem of bi-material plane with the stresses and strains jumps at an interface is considered. As an application of the problem of jumps, the problem of interface crack is solved. The values of nominal (Piola) and Cauchy stresses and displacements are founded. Based on the global solutions the asymptotic expansions are constructed for stresses and displacements in a vicinity of crack tip. As an example the case of a free crack in bi-material plane subjected to constant stresses at infinity is studied. As a special case, the analytical solution of the problem of a crack in a homogeneous plane is obtained from the problem for bi-material plane with interface crack.

Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes.

PubMed

Henao-Holguín, Laura Verónica; Basiuk, Vladimir A

2015-06-01

Nickel(II) complex of 5,14-dihydro-6,8,15,17-tetramethyldibenzo[b,i][1,4,8,11] tetraazacyclotetradecine (NiTMTAA), which can be employed for noncovalent functionalization of carbon nanotubes (CNTs), represents a more complex and interesting case in terms of structure of the resulting nanohybrids, as compared to the related materials functionalized with porphyrins and phthalocyanines. Due to its saddle shape, the NiTMTAA molecule adsorbed can adopt different, energetically non-equivalent orientations with respect to CNT, depending on whether CH3 or C6H4 groups contact the latter. The main goal of the present work was to provide information on the interactions of NiTMTAA with simple single-walled CNT (SWNT) models accessible for dispersion-corrected DFT calculations. For reasons of comparison, we employed three such functionals: M06-2X and LC-BLYP as implemented in Gaussian 09 package, and PBE-G as implemented in Materials Studio 6.0. In order to roughly estimate the effect of nanotube chirality on the interaction strenght, we considered two short closed-end SWNT models (also referred to as 'elongated fullerenes'), one armchair and one zigzag, derived from C60 and C80 hemispheres. In addition, we calculated similar complexes with C60, as well as I h and D 5h isomers of C80. The results were analyzed in terms of optimized geometries, formation energies, HOMO-LUMO gap energies, and intermolecular separations. Graphical Abstract Interaction of Ni(II) tetraazaannulene complex with elongated fullerenes.

Thermomechanical deformation testing and modeling in the presence of metallurgical instabilities. M.S. Thesis - Akron Univ. Final Report

NASA Technical Reports Server (NTRS)

Castelli, Michael G.

1990-01-01

A number of viscoplastic constitutive models were developed to describe deformation behavior under complex combinations of thermal and mechanical loading. Questions remain, however, regarding the validity of procedures used to characterize these models for specific structural alloys. One area of concern is that the majority of experimental data available for this purpose are determined under isothermal conditions. This experimental study is aimed at determining whether viscoplastic constitutive theories characterized using an isothermal data base can adequately model material response under the complex thermomechanical loading conditions typical of power generation service. The approach adopted was to conduct a series of carefully controlled thermomechanical experiments on a nickel-based superalloy, Hastelloy Alloy X. Previous investigations had shown that this material experiences metallurgical instabilities leading to complex hardening behavior, termed dynamic strain aging. Investigating this phenomenon under full thermomechanical conditions leads to a number of challenging experimental difficulties which up to the present work were unresolved. To correct this situation, a number of advances were made in thermomechanical testing techniques. Advanced methods for dynamic temperature gradient control, phasing control and thermal strain compensation were developed and incorporated into real time test control software. These advances allowed the thermomechanical data to be analyzed with minimal experimental uncertainty. The thermomechanical results were evaluated on both a phenomenological and microstructural basis. Phenomenological results revealed that the thermomechanical hardening trends were not bounded by those displayed under isothermal conditions. For the case of Hastelloy Alloy X (and similar dynamic strain aging materials), this strongly suggests that some form of thermomechanical testing is necessary when characterizing a thermoviscoplastic deformation model. Transmission electron microscopy was used to study the microstructural physics, and analyze the unique phenomenological behavior.

Modeling Self-Healing of Concrete Using Hybrid Genetic Algorithm–Artificial Neural Network

PubMed Central

Ramadan Suleiman, Ahmed; Nehdi, Moncef L.

2017-01-01

This paper presents an approach to predicting the intrinsic self-healing in concrete using a hybrid genetic algorithm–artificial neural network (GA–ANN). A genetic algorithm was implemented in the network as a stochastic optimizing tool for the initial optimal weights and biases. This approach can assist the network in achieving a global optimum and avoid the possibility of the network getting trapped at local optima. The proposed model was trained and validated using an especially built database using various experimental studies retrieved from the open literature. The model inputs include the cement content, water-to-cement ratio (w/c), type and dosage of supplementary cementitious materials, bio-healing materials, and both expansive and crystalline additives. Self-healing indicated by means of crack width is the model output. The results showed that the proposed GA–ANN model is capable of capturing the complex effects of various self-healing agents (e.g., biochemical material, silica-based additive, expansive and crystalline components) on the self-healing performance in cement-based materials. PMID:28772495

Modeling Self-Healing of Concrete Using Hybrid Genetic Algorithm-Artificial Neural Network.

PubMed

Ramadan Suleiman, Ahmed; Nehdi, Moncef L

2017-02-07

This paper presents an approach to predicting the intrinsic self-healing in concrete using a hybrid genetic algorithm-artificial neural network (GA-ANN). A genetic algorithm was implemented in the network as a stochastic optimizing tool for the initial optimal weights and biases. This approach can assist the network in achieving a global optimum and avoid the possibility of the network getting trapped at local optima. The proposed model was trained and validated using an especially built database using various experimental studies retrieved from the open literature. The model inputs include the cement content, water-to-cement ratio (w/c), type and dosage of supplementary cementitious materials, bio-healing materials, and both expansive and crystalline additives. Self-healing indicated by means of crack width is the model output. The results showed that the proposed GA-ANN model is capable of capturing the complex effects of various self-healing agents (e.g., biochemical material, silica-based additive, expansive and crystalline components) on the self-healing performance in cement-based materials.

Quantifying the impact of material-model error on macroscale quantities-of-interest using multiscale a posteriori error-estimation techniques

DOE PAGES

Brown, Judith A.; Bishop, Joseph E.

2016-07-20

An a posteriori error-estimation framework is introduced to quantify and reduce modeling errors resulting from approximating complex mesoscale material behavior with a simpler macroscale model. Such errors may be prevalent when modeling welds and additively manufactured structures, where spatial variations and material textures may be present in the microstructure. We consider a case where a <100> fiber texture develops in the longitudinal scanning direction of a weld. Transversely isotropic elastic properties are obtained through homogenization of a microstructural model with this texture and are considered the reference weld properties within the error-estimation framework. Conversely, isotropic elastic properties are considered approximatemore » weld properties since they contain no representation of texture. Errors introduced by using isotropic material properties to represent a weld are assessed through a quantified error bound in the elastic regime. Lastly, an adaptive error reduction scheme is used to determine the optimal spatial variation of the isotropic weld properties to reduce the error bound.« less

Incorporation of a Theranostic "Two-Tone" Luminescent Silver Complex into Biocompatible Agar Hydrogel Composite for the Eradication of ESKAPE Pathogens in a Skin and Soft Tissue Infection Model.

PubMed

Pinto, Miguel N; Martinez-Gonzalez, Jorge; Chakraborty, Indranil; Mascharak, Pradip K

2018-06-04

Microbial invasion and colonization of the skin and underlying soft tissues are among the most common types of infections, becoming increasingly prevalent in hospital settings. Systemic antibiotic chemotherapies are now extremely limited due to emergence of drug-resistant Gram-positive and multidrug-resistant Gram-negative bacterial strains. Topical administration of antimicrobials provides an effective route for the treatment of skin and soft tissue infections (SSTIs). Therefore, the development of new and effective materials for the delivery of these agents is of paramount importance. Silver is a broad-spectrum antibiotic used for the treatment and prevention of infections since ancient times. However, the high reactivity of silver cation (Ag + ) makes its incorporation into delivery materials quite challenging. Herein we report a novel soft agar hydrogel composite for the delivery of Ag + into infected wound sites. This material incorporates a Ag(I) complex [Ag 2 (DSX) 2 (NO 3 ) 2 ] (1; DSX = 5-(dimethylamino)- N, N-bis(pyridin-2-ylmethyl) naphthalene-1-sulfonamide) that exhibits a change in fluorescence upon Ag + release and qualitatively indicates the end point of silver delivery. The antibacterial efficacy of the material was tested against several bacterial strains in an SSTI model. The complex 1-agar composite proved effective at eradicating the pathogens responsible for the majority of SSTIs. The theranostic (therapeutic/diagnostic) properties coupled with its stability, softness, ease of application, and removal make this material an attractive silver-delivery vehicle for the treatment and prevention of SSTIs.

Application of Probabilistic Analysis to Aircraft Impact Dynamics

NASA Technical Reports Server (NTRS)

Lyle, Karen H.; Padula, Sharon L.; Stockwell, Alan E.

2003-01-01

Full-scale aircraft crash simulations performed with nonlinear, transient dynamic, finite element codes can incorporate structural complexities such as: geometrically accurate models; human occupant models; and advanced material models to include nonlinear stressstrain behaviors, laminated composites, and material failure. Validation of these crash simulations is difficult due to a lack of sufficient information to adequately determine the uncertainty in the experimental data and the appropriateness of modeling assumptions. This paper evaluates probabilistic approaches to quantify the uncertainty in the simulated responses. Several criteria are used to determine that a response surface method is the most appropriate probabilistic approach. The work is extended to compare optimization results with and without probabilistic constraints.

Materials used to simulate physical properties of human skin.

PubMed

Dąbrowska, A K; Rotaru, G-M; Derler, S; Spano, F; Camenzind, M; Annaheim, S; Stämpfli, R; Schmid, M; Rossi, R M

2016-02-01

For many applications in research, material development and testing, physical skin models are preferable to the use of human skin, because more reliable and reproducible results can be obtained. This article gives an overview of materials applied to model physical properties of human skin to encourage multidisciplinary approaches for more realistic testing and improved understanding of skin-material interactions. The literature databases Web of Science, PubMed and Google Scholar were searched using the terms 'skin model', 'skin phantom', 'skin equivalent', 'synthetic skin', 'skin substitute', 'artificial skin', 'skin replica', and 'skin model substrate.' Articles addressing material developments or measurements that include the replication of skin properties or behaviour were analysed. It was found that the most common materials used to simulate skin are liquid suspensions, gelatinous substances, elastomers, epoxy resins, metals and textiles. Nano- and micro-fillers can be incorporated in the skin models to tune their physical properties. While numerous physical skin models have been reported, most developments are research field-specific and based on trial-and-error methods. As the complexity of advanced measurement techniques increases, new interdisciplinary approaches are needed in future to achieve refined models which realistically simulate multiple properties of human skin. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

The Effect of Salt on the Complex Coacervation of Vinyl Polyelectrolytes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perry, Sarah; Li, Yue; Priftis, Dimitrios

2014-06-01

Complex coacervation is an electrostatically-driven phase separation phenomenon that is utilized in a wide range of everyday applications and is of great interest for the creation of self-assembled materials. Here, we utilized turbidity to characterize the effect of salt type on coacervate formation using two vinyl polyelectrolytes, poly(acrylic acid sodium salt) (pAA) and poly(allylamine hydrochloride) (pAH), as simple models for industrial and biological coacervates. We confirmed the dominant role of salt valence on the extent of coacervate formation, while demonstrating the presence of significant secondary effects, which can be described by Hofmeister-like behavior. These results revealed the importance of ion-specificmore » interactions, which are crucial for the informed design of coacervate-based materials for use in complex ionic environments, and can enable more detailed theoretical investigations on the role of subtle electrostatic and thermodynamic effects in complex coacervation.« less

New developments in tribomechanical modeling of automotive sheet steel forming

NASA Astrophysics Data System (ADS)

Khandeparkar, Tushar; Chezan, Toni; van Beeck, Jeroen

2018-05-01

Forming of automotive sheet metal body panels is a complex process influenced by both the material properties and contact conditions in the forming tooling. Material properties are described by the material constitutive behavior and the material flow into the forming die can be described by the tribological system. This paper investigates the prediction accuracy of the forming process using the Tata Steel state of the art description of the material constitutive behavior in combination with different friction models. A cross-die experiment is used to investigate the accuracy of local deformation modes typically seen in automotive sheet metal forming operations. Results of advanced friction models as well as the classical Coulomb friction description are compared to the experimentally measured strain distribution and material draw-in. Two hot-dip galvanized coated steel forming grades were used for the investigations. The results show that the accuracy of the simulation is not guaranteed by the advanced friction models for the entire investigated blank holder force range, both globally and locally. A measurable difference between the calculated and measured local strains is seen for both studied models even in the case where the global indicator, i.e. the draw-in, is well predicted.

Estimation of Complex Permittivity of Composite Multilayer Material at Microwave Frequency Using Waveguide Measurements

NASA Technical Reports Server (NTRS)

Deshpande, Manohar D.; Dudley, Kenneth

2003-01-01

A simple method is presented to estimate the complex dielectric constants of individual layers of a multilayer composite material. Using the MatLab Optimization Tools simple MatLab scripts are written to search for electric properties of individual layers so as to match the measured and calculated S-parameters. A single layer composite material formed by using materials such as Bakelite, Nomex Felt, Fiber Glass, Woven Composite B and G, Nano Material #0, Cork, Garlock, of different thicknesses are tested using the present approach. Assuming the thicknesses of samples unknown, the present approach is shown to work well in estimating the dielectric constants and the thicknesses. A number of two layer composite materials formed by various combinations of above individual materials are tested using the present approach. However, the present approach could not provide estimate values close to their true values when the thicknesses of individual layers were assumed to be unknown. This is attributed to the difficulty in modelling the presence of airgaps between the layers while doing the measurement of S-parameters. A few examples of three layer composites are also presented.

The formation of Charon's red poles from seasonally cold-trapped volatiles

NASA Astrophysics Data System (ADS)

Grundy, W. M.; Cruikshank, D. P.; Gladstone, G. R.; Howett, C. J. A.; Lauer, T. R.; Spencer, J. R.; Summers, M. E.; Buie, M. W.; Earle, A. M.; Ennico, K.; Parker, J. Wm.; Porter, S. B.; Singer, K. N.; Stern, S. A.; Verbiscer, A. J.; Beyer, R. A.; Binzel, R. P.; Buratti, B. J.; Cook, J. C.; Dalle Ore, C. M.; Olin, C. B.; Parker, A. H.; Protopapa, S.; Quirico, E.; Retherford, K. D.; Robbins, S. J.; Schmitt, B.; Stansberry, J. A.; Umurhan, O. M.; Weaver, H. A.; Young, L. A.; Zangari, A. M.; Bray, V. J.; Cheng, A. F.; McKinnon, W. B.; McNutt, R. L.; Morre, J. M.; Nimmo, F.; Reuter, D. C.; Schenk, P. M.; New Horizons Science Team; Stern, S. A.; Bagenal, F.; Ennico, K.; Gladstone, G. R.; Grundy, W. M.; McKinnon, W. B.; Moore, J. M.; Olkin, C. B.; Spencer, J. R.; Weaver, H. A.; Young, L. A.; Andert, T.; Barnouin, O.; Beyer, R. A.; Binzel, R. P.; Bird, M.; Bray, V. J.; Brozovic, M.; Buie, M. W.; Buratti, B. J.; Cheng, A. F.; Cook, J. C.; Cruikshank, D. P.; Dalle Ore, C. M.; Earler, A. M.; Elliott, H. A.; Greathouse, T. K.; Hahn, M.; Hamilton, D. P.; Hill, M. E.; Hinson, D. P.; Hofgartner, J.; Horányi, M.; Howard, A. D.; Howett, C. J. A.; Jennings, D. E.; Kammer, J. A.; Kollmann, P.; Lauer, T. R.; Lavvas, P.; Linscott, I. R. Lisse, C. M.; Lunsford, A. W.; McComas, D. J.; McNutt, R. L., Jr.; Mutchler, M.; Nimmo, F.; Nunez, J. I.; Paetzold, M.; Parker, A. H.; Parker, J. Wm.; Philippe, S.; Piquette, M.; Porter, S. B.; Protopapa, S.; Quirico, E.; Reitsema, H. J.; Reuter, D. C.; Robbins, S. J.; Roberts, J. H.; Runyon, K.; Schenk, P. M.; Schindhelm, E.; Schmitt, B.; Showalter, M. R.; Singer, K. N.; Stansberry, J. A.; Steffl, A. J.; Strobel, D. F.; Stryk, T.; Summers, M. E.; Szalay, J. R.; Throop, H. B.; Tsang, C. C. C.; Tyler, G. L.; Umurhan, O. M.; Verbiscer, A. J.; Versteeg, M. H.; Weigle, G. E., II; White, O. L.; Woods, W. W.; Young, E. F.; Zangari, A. M.

2016-11-01

A unique feature of Pluto's large satellite Charon is its dark red northern polar cap. Similar colours on Pluto's surface have been attributed to tholin-like organic macromolecules produced by energetic radiation processing of hydrocarbons. The polar location on Charon implicates the temperature extremes that result from Charon's high obliquity and long seasons in the production of this material. The escape of Pluto's atmosphere provides a potential feedstock for a complex chemistry. Gas from Pluto that is transiently cold-trapped and processed at Charon's winter pole was proposed as an explanation for the dark coloration on the basis of an image of Charon's northern hemisphere, but not modelled quantitatively. Here we report images of the southern hemisphere illuminated by Pluto-shine and also images taken during the approach phase that show the northern polar cap over a range of longitudes. We model the surface thermal environment on Charon and the supply and temporary cold-trapping of material escaping from Pluto, as well as the photolytic processing of this material into more complex and less volatile molecules while cold-trapped. The model results are consistent with the proposed mechanism for producing the observed colour pattern on Charon.

Prediction of Isoelectric Point of Manganese and Cobalt Lamellar Oxides: Application to Controlled Synthesis of Mixed Oxides.

PubMed

Tang, Céline; Giaume, Domitille; Guerlou-Demourgues, Liliane; Lefèvre, Grégory; Barboux, Philippe

2018-05-30

To design novel layered materials, bottom-up strategy is very promising. It consists of (1) synthesizing various layered oxides, (2) exfoliating them, then (3) restacking them in a controlled way. The last step is based on electrostatic interactions between different layered oxides and is difficult to control. The aim of this study is to facilitate this step by predicting the isoelectric point (IEP) of exfoliated materials. The Multisite Complexation model (MUSIC) was used for this objective and was shown to be able to predict IEP from the mean oxidation state of the metal in the (hydr)oxides, as the main parameter. Moreover, the effect of exfoliation on IEP has also been calculated. Starting from platelets with a high basal surface area over total surface area, we show that the exfoliation process has no impact on calculated IEP value, as verified with experiments. Moreover, the restacked materials containing different monometallic (hydr)oxide layers also have an IEP consistent with values calculated with the model. This study proves that MUSIC model is a useful tool to predict IEP of various complex metal oxides and hydroxides.

The Formation of Charon's Red Poles from Seasonally Cold-Trapped Volatiles

NASA Technical Reports Server (NTRS)

Grundy, W. M.; Cruikshank, D. P.; Gladstone, D. R.; Howett, C. J. A.; Lauer, T. R.; Spencer, J. R.; Summers, M. E.; Buie, M. W.; Earle, A. M.; Ennico, K.;

The formation of Charon's red poles from seasonally cold-trapped volatiles.

PubMed

Grundy, W M; Cruikshank, D P; Gladstone, G R; Howett, C J A; Lauer, T R; Spencer, J R; Summers, M E; Buie, M W; Earle, A M; Ennico, K; Parker, J Wm; Porter, S B; Singer, K N; Stern, S A; Verbiscer, A J; Beyer, R A; Binzel, R P; Buratti, B J; Cook, J C; Dalle Ore, C M; Olkin, C B; Parker, A H; Protopapa, S; Quirico, E; Retherford, K D; Robbins, S J; Schmitt, B; Stansberry, J A; Umurhan, O M; Weaver, H A; Young, L A; Zangari, A M; Bray, V J; Cheng, A F; McKinnon, W B; McNutt, R L; Moore, J M; Nimmo, F; Reuter, D C; Schenk, P M

2016-11-03

A unique feature of Pluto's large satellite Charon is its dark red northern polar cap. Similar colours on Pluto's surface have been attributed to tholin-like organic macromolecules produced by energetic radiation processing of hydrocarbons. The polar location on Charon implicates the temperature extremes that result from Charon's high obliquity and long seasons in the production of this material. The escape of Pluto's atmosphere provides a potential feedstock for a complex chemistry. Gas from Pluto that is transiently cold-trapped and processed at Charon's winter pole was proposed as an explanation for the dark coloration on the basis of an image of Charon's northern hemisphere, but not modelled quantitatively. Here we report images of the southern hemisphere illuminated by Pluto-shine and also images taken during the approach phase that show the northern polar cap over a range of longitudes. We model the surface thermal environment on Charon and the supply and temporary cold-trapping of material escaping from Pluto, as well as the photolytic processing of this material into more complex and less volatile molecules while cold-trapped. The model results are consistent with the proposed mechanism for producing the observed colour pattern on Charon.

Multidimensional Multiphysics Simulation of TRISO Particle Fuel

DOE Office of Scientific and Technical Information (OSTI.GOV)

J. D. Hales; R. L. Williamson; S. R. Novascone

2013-11-01

Multidimensional multiphysics analysis of TRISO-coated particle fuel using the BISON finite-element based nuclear fuels code is described. The governing equations and material models applicable to particle fuel and implemented in BISON are outlined. Code verification based on a recent IAEA benchmarking exercise is described, and excellant comparisons are reported. Multiple TRISO-coated particles of increasing geometric complexity are considered. It is shown that the code's ability to perform large-scale parallel computations permits application to complex 3D phenomena while very efficient solutions for either 1D spherically symmetric or 2D axisymmetric geometries are straightforward. Additionally, the flexibility to easily include new physical andmore » material models and uncomplicated ability to couple to lower length scale simulations makes BISON a powerful tool for simulation of coated-particle fuel. Future code development activities and potential applications are identified.« less

Differential Multiscale Modeling of Chemically Complex Materials under Heavy Deformation: Biological, Bioinspired and Synthetic Hierarchical Materials

DTIC Science & Technology

2010-06-01

Buehler, “Meso- Origami : Folding Multilayer Graphene Sheets”, Applied Physics Letters, Vol. 95, paper #: 123121, 2009 D. Sen and M.J. Buehler, “Size and... geometry effects on flow stress in bioinspired de novo metal-matrix nanocomposites”, Advanced Engineering Materials, Vol. 11(10), pp. 774-781, 2009...behavior is recovered. Second, a subset of all geometries shows the inverse banana curve behavior. Interestingly, only 2% of all structures give the

Drug Release Kinetics and Transport Mechanisms of Non-degradable and Degradable Polymeric Delivery Systems

PubMed Central

Fu, Yao; Kao, Weiyuan John

2010-01-01

Importance of the field The advancement in material design and engineering has led to the rapid development of novel materials with increasing complexity and functions. Both non-degradable and degradable polymers have found wide applications in the controlled delivery field. Studies on drug release kinetics provide important information into the function of material systems. To elucidate the detailed transport mechanism and the structure-function relationship of a material system, it is critical to bridge the gap between the macroscopic data and the transport behavior at the molecular level. Areas covered in this review The structure and function information of selected non-degradable and degradable polymers have been collected and summarized from literatures published after 1990s. The release kinetics of selected drug compounds from various material systems will be discussed in case studies. Recent progresses in the mathematical models based on different transport mechanisms will be highlighted. What the reader will gain This article aims to provide an overview of structure-function relationships of selected non-degradable and degradable polymers as drug delivery matrices. Take home message Understanding the structure-function relationship of the material system is key to the successful design of a delivery system for a particular application. Moreover, developing complex polymeric matrices requires more robust mathematical models to elucidate the solute transport mechanisms. PMID:20331353

A 4-D dataset for validation of crystal growth in a complex three-phase material, ice cream

NASA Astrophysics Data System (ADS)

Rockett, P.; Karagadde, S.; Guo, E.; Bent, J.; Hazekamp, J.; Kingsley, M.; Vila-Comamala, J.; Lee, P. D.

2015-06-01

Four dimensional (4D, or 3D plus time) X-ray tomographic imaging of phase changes in materials is quickly becoming an accepted tool for quantifying the development of microstructures to both inform and validate models. However, most of the systems studied have been relatively simple binary compositions with only two phases. In this study we present a quantitative dataset of the phase evolution in a complex three-phase material, ice cream. The microstructure of ice cream is an important parameter in terms of sensorial perception, and therefore quantification and modelling of the evolution of the microstructure with time and temperature is key to understanding its fabrication and storage. The microstructure consists of three phases, air cells, ice crystals, and unfrozen matrix. We perform in situ synchrotron X-ray imaging of ice cream samples using in-line phase contrast tomography, housed within a purpose built cold-stage (-40 to +20oC) with finely controlled variation in specimen temperature. The size and distribution of ice crystals and air cells during programmed temperature cycling are determined using 3D quantification. The microstructural evolution of three-phase materials has many other important applications ranging from biological to structural and functional material, hence this dataset can act as a validation case for numerical investigations on faceted and non-faceted crystal growth in a range of materials.

Finite element analyses of two dimensional, anisotropic heat transfer in wood

Treesearch

John F. Hunt; Hongmei Gu

2004-01-01

The anisotropy of wood creates a complex problem for solving heat and mass transfer problems that require analyses be based on fundamental material properties of the wood structure. Inputting basic orthogonal properties of the wood material alone are not sufficient for accurate modeling because wood is a combination of porous fiber cells that are aligned and mis-...

Three-Dimensional Printing of X-Ray Computed Tomography Datasets with Multiple Materials Using Open-Source Data Processing

ERIC Educational Resources Information Center

Sander, Ian M.; McGoldrick, Matthew T.; Helms, My N.; Betts, Aislinn; van Avermaete, Anthony; Owers, Elizabeth; Doney, Evan; Liepert, Taimi; Niebur, Glen; Liepert, Douglas; Leevy, W. Matthew

2017-01-01

Advances in three-dimensional (3D) printing allow for digital files to be turned into a "printed" physical product. For example, complex anatomical models derived from clinical or pre-clinical X-ray computed tomography (CT) data of patients or research specimens can be constructed using various printable materials. Although 3D printing…

Damage Diagnosis in Semiconductive Materials Using Electrical Impedance Measurements

NASA Technical Reports Server (NTRS)

Ross, Richard W.; Hinton, Yolanda L.

2008-01-01

Recent aerospace industry trends have resulted in an increased demand for real-time, effective techniques for in-flight structural health monitoring. A promising technique for damage diagnosis uses electrical impedance measurements of semiconductive materials. By applying a small electrical current into a material specimen and measuring the corresponding voltages at various locations on the specimen, changes in the electrical characteristics due to the presence of damage can be assessed. An artificial neural network uses these changes in electrical properties to provide an inverse solution that estimates the location and magnitude of the damage. The advantage of the electrical impedance method over other damage diagnosis techniques is that it uses the material as the sensor. Simple voltage measurements can be used instead of discrete sensors, resulting in a reduction in weight and system complexity. This research effort extends previous work by employing finite element method models to improve accuracy of complex models with anisotropic conductivities and by enhancing the computational efficiency of the inverse techniques. The paper demonstrates a proof of concept of a damage diagnosis approach using electrical impedance methods and a neural network as an effective tool for in-flight diagnosis of structural damage to aircraft components.

Comparison of two models of hemispheric specialization with unilaterally lesioned patients: material-specific impairment vs response-bias distortion.

PubMed

Guimond, Anik; Braun, Claude M J; Daigneault, Sylvie; Farmer, Jean-Pierre

2013-10-01

Validity of two models of hemispheric specialization was compared. The "material-specific impairment" model was radicalized as postulating that left hemisphere (LH) lesions impair processing of verbal material and that right hemisphere (RH) lesions impair processing of visuospatial material, independently of response-bias distortions. The "response-bias distortion" model was radicalized as postulating that LH lesions distort response style toward omissiveness and that RH lesions distort response style toward commissiveness, regardless of material-specific impairments. Participants had comparable left (N=27) or right (N=24) hemisphere cortical lesions having occurred between birth and early adolescence. Four cognitive neuropsychological tests were adjusted to optimize applicability and comparability of the two theoretical models: Rey Complex Figure, Kimura's Recurring Figures, the Story Recall subtest of the Children's Memory Scale, and the California Verbal Learning Test. Both models significantly, independently, and equally distinguished the LH from the RH patients. Both these forms of hemispheric specialization seemed to be implemented very early in life and very rigidly. Intrahemispheric lesion sites, e.g., frontal vs nonfrontal, held no significant relation to the effects described above. © 2013 Elsevier Inc. All rights reserved.

A numerical and experimental study on optimal design of multi-DOF viscoelastic supports for passive vibration control in rotating machinery

NASA Astrophysics Data System (ADS)

Ribeiro, Eduardo Afonso; Lopes, Eduardo Márcio de Oliveira; Bavastri, Carlos Alberto

2017-12-01

Viscoelastic materials have played an important role in passive vibration control. Nevertheless, the use of such materials in supports of rotating machines, aiming at controlling vibration, is more recent, mainly when these supports present additional complexities like multiple degrees of freedom and require accurate models to predict the dynamic behavior of viscoelastic materials working in a broad band of frequencies and temperatures. Previously, the authors propose a methodology for an optimal design of viscoelastic supports (VES) for vibration suppression in rotordynamics, which improves the dynamic prediction accuracy, the speed calculation, and the modeling of VES as complex structures. However, a comprehensive numerical study of the dynamics of rotor-VES systems, regarding the types and combinations of translational and rotational degrees of freedom (DOFs), accompanied by the corresponding experimental validation, is still lacking. This paper presents such a study considering different types and combinations of DOFs in addition to the simulation of their number of additional masses/inertias, as well as the kind and association of the applied viscoelastic materials (VEMs). The results - regarding unbalance frequency response, transmissibility and displacement due to static loads - lead to: 1) considering VES as complex structures which allow improving the efficacy in passive vibration control; 2) acknowledging the best configuration concerning DOFs and VEM choice and association for a practical application concerning passive vibration control and load resistance. The specific outcomes of the conducted experimental validation attest the accuracy of the proposed methodology.

Time-lapse three-dimensional inversion of complex conductivity data using an active time constrained (ATC) approach

USGS Publications Warehouse

Karaoulis, M.; Revil, A.; Werkema, D.D.; Minsley, B.J.; Woodruff, W.F.; Kemna, A.

2011-01-01

Induced polarization (more precisely the magnitude and phase of impedance of the subsurface) is measured using a network of electrodes located at the ground surface or in boreholes. This method yields important information related to the distribution of permeability and contaminants in the shallow subsurface. We propose a new time-lapse 3-D modelling and inversion algorithm to image the evolution of complex conductivity over time. We discretize the subsurface using hexahedron cells. Each cell is assigned a complex resistivity or conductivity value. Using the finite-element approach, we model the in-phase and out-of-phase (quadrature) electrical potentials on the 3-D grid, which are then transformed into apparent complex resistivity. Inhomogeneous Dirichlet boundary conditions are used at the boundary of the domain. The calculation of the Jacobian matrix is based on the principles of reciprocity. The goal of time-lapse inversion is to determine the change in the complex resistivity of each cell of the spatial grid as a function of time. Each model along the time axis is called a 'reference space model'. This approach can be simplified into an inverse problem looking for the optimum of several reference space models using the approximation that the material properties vary linearly in time between two subsequent reference models. Regularizations in both space domain and time domain reduce inversion artefacts and improve the stability of the inversion problem. In addition, the use of the time-lapse equations allows the simultaneous inversion of data obtained at different times in just one inversion step (4-D inversion). The advantages of this new inversion algorithm are demonstrated on synthetic time-lapse data resulting from the simulation of a salt tracer test in a heterogeneous random material described by an anisotropic semi-variogram. ?? 2011 The Authors Geophysical Journal International ?? 2011 RAS.

Application of Probability Methods to Assess Crash Modeling Uncertainty

NASA Technical Reports Server (NTRS)

Lyle, Karen H.; Stockwell, Alan E.; Hardy, Robin C.

2003-01-01

Full-scale aircraft crash simulations performed with nonlinear, transient dynamic, finite element codes can incorporate structural complexities such as: geometrically accurate models; human occupant models; and advanced material models to include nonlinear stress-strain behaviors, and material failure. Validation of these crash simulations is difficult due to a lack of sufficient information to adequately determine the uncertainty in the experimental data and the appropriateness of modeling assumptions. This paper evaluates probabilistic approaches to quantify the effects of finite element modeling assumptions on the predicted responses. The vertical drop test of a Fokker F28 fuselage section will be the focus of this paper. The results of a probabilistic analysis using finite element simulations will be compared with experimental data.

Application of Probability Methods to Assess Crash Modeling Uncertainty

NASA Technical Reports Server (NTRS)

Lyle, Karen H.; Stockwell, Alan E.; Hardy, Robin C.

2007-01-01

Full-scale aircraft crash simulations performed with nonlinear, transient dynamic, finite element codes can incorporate structural complexities such as: geometrically accurate models; human occupant models; and advanced material models to include nonlinear stress-strain behaviors, and material failure. Validation of these crash simulations is difficult due to a lack of sufficient information to adequately determine the uncertainty in the experimental data and the appropriateness of modeling assumptions. This paper evaluates probabilistic approaches to quantify the effects of finite element modeling assumptions on the predicted responses. The vertical drop test of a Fokker F28 fuselage section will be the focus of this paper. The results of a probabilistic analysis using finite element simulations will be compared with experimental data.

Comparison of Predicted Thermoelectric Energy Conversion Efficiency by Cumulative Properties and Reduced Variables Approaches

NASA Astrophysics Data System (ADS)

Linker, Thomas M.; Lee, Glenn S.; Beekman, Matt

2018-06-01

The semi-analytical methods of thermoelectric energy conversion efficiency calculation based on the cumulative properties approach and reduced variables approach are compared for 21 high performance thermoelectric materials. Both approaches account for the temperature dependence of the material properties as well as the Thomson effect, thus the predicted conversion efficiencies are generally lower than that based on the conventional thermoelectric figure of merit ZT for nearly all of the materials evaluated. The two methods also predict material energy conversion efficiencies that are in very good agreement which each other, even for large temperature differences (average percent difference of 4% with maximum observed deviation of 11%). The tradeoff between obtaining a reliable assessment of a material's potential for thermoelectric applications and the complexity of implementation of the three models, as well as the advantages of using more accurate modeling approaches in evaluating new thermoelectric materials, are highlighted.

Development of a Subcell Based Modeling Approach for Modeling the Architecturally Dependent Impact Response of Triaxially Braided Polymer Matrix Composites

NASA Technical Reports Server (NTRS)

Sorini, Chris; Chattopadhyay, Aditi; Goldberg, Robert K.; Kohlman, Lee W.

2016-01-01

Understanding the high velocity impact response of polymer matrix composites with complex architectures is critical to many aerospace applications, including engine fan blade containment systems where the structure must be able to completely contain fan blades in the event of a blade-out. Despite the benefits offered by these materials, the complex nature of textile composites presents a significant challenge for the prediction of deformation and damage under both quasi-static and impact loading conditions. The relatively large mesoscale repeating unit cell (in comparison to the size of structural components) causes the material to behave like a structure rather than a homogeneous material. Impact experiments conducted at NASA Glenn Research Center have shown the damage patterns to be a function of the underlying material architecture. Traditional computational techniques that involve modeling these materials using smeared homogeneous, orthotropic material properties at the macroscale result in simulated damage patterns that are a function of the structural geometry, but not the material architecture. In order to preserve heterogeneity at the highest length scale in a robust yet computationally efficient manner, and capture the architecturally dependent damage patterns, a previously-developed subcell modeling approach where the braided composite unit cell is approximated as a series of four adjacent laminated composites is utilized. This work discusses the implementation of the subcell methodology into the commercial transient dynamic finite element code LS-DYNA (Livermore Software Technology Corp.). Verification and validation studies are also presented, including simulation of the tensile response of straight-sided and notched quasi-static coupons composed of a T700/PR520 triaxially braided [0deg/60deg/-60deg] composite. Based on the results of the verification and validation studies, advantages and limitations of the methodology as well as plans for future work are discussed.

Transferable Reactive Force Fields: Extensions of ReaxFF-lg to Nitromethane.

PubMed

Larentzos, James P; Rice, Betsy M

2017-03-09

Transferable ReaxFF-lg models of nitromethane that predict a variety of material properties over a wide range of thermodynamic states are obtained by screening a library of ∼6600 potentials that were previously optimized through the Multiple Objective Evolutionary Strategies (MOES) approach using a training set that included information for other energetic materials composed of carbon, hydrogen, nitrogen, and oxygen. Models that best match experimental nitromethane lattice constants at 4.2 K and 1 atm are evaluated for transferability to high-pressure states at room temperature and are shown to better predict various liquid- and solid-phase structural, thermodynamic, and transport properties as compared to the existing ReaxFF and ReaxFF-lg parametrizations. Although demonstrated for an energetic material, the library of ReaxFF-lg models is supplied to the scientific community to enable new research explorations of complex reactive phenomena in a variety of materials research applications.

Tilts, dopants, vacancies and non-stoichiometry: Understanding and designing the properties of complex solid oxide perovskites from first principles

NASA Astrophysics Data System (ADS)

Bennett, Joseph W.

Perovskite oxides of formula ABO3 have a wide range of structural, electrical and mechanical properties, making them vital materials for many applications, such as catalysis, ultrasound machines and communication devices. Perovskite solid solutions with high piezoelectric response, such as ferroelectrics, are of particular interest as they can be employed as sensors in SONAR devices. Ferroelectric materials are unique in that their chemical and electrical properties can be non-invasively and reversibly changed, by switching the bulk polarization. This makes ferroelectrics useful for applications in non-volatile random access memory (NVRAM) devices. Perovskite solid solutions with a lower piezoelectric response than ferroelectrics are important for communication technology, as they function well as electroceramic capacitors. Also of interest is how these materials act as a component in a solid oxide fuel cell, as they can function as an efficient source of energy. Altering the chemical composition of these solid oxide materials offers an opportunity to change the desired properties of the final ceramic, adding a degree of flexibility that is advantageous for a variety of applications. These solid oxides are complex, sometimes disordered systems that are a challenge to study experimentally. However, as it is their complexity which produces favorable properties, highly accurate modeling which captures the essential features of the disordered structure is necessary to explain the behavior of current materials and predict favorable compositions for new materials. Methodological improvements and faster computer speeds have made first-principles and atomistic calculations a viable tool for understanding these complex systems. Offering a combination of accuracy and computational speed, the density functional theory (DFT) approach can reveal details about the microscopic structure and interactions of complex systems. Using DFT and a combination of principles from both inorganic chemistry and materials science, I have been able to gain insights into solid oxide perovskite-based systems.

Considerations on thermic and mechanic processes that appear when 3D printing using ABS fused deposition modelling technology

NASA Astrophysics Data System (ADS)

Amza, Catalin Gheorghe; Niţoi, Dan Florin

2018-02-01

3D printers are of recent history, but with an extremely rapid evolution both in technology and hardware involved. At present excellent performances are reached in applications such as 3D printing of various Acrylonitrile butadiene styrene (ABS) plastic parts for house building using Fused Deposition Modelling technology. Nevertheless, the thermic and mechanic processes that appear when manufacturing such plastic components are quite complex. This aspect is very important, especially when one wants to optimize the manufacturing of parts with certain geometrical complexity. The Finite Element Analysis/Modelling (FEA/FEM) is among the few methods that can study the thermic transfer processes and shape modifications that can appear due to non-seamar behavior that takes place when the ABS plastic material is cooling down. The current papers present such an analysis when simulating the deposition of several strings of materials. A thermic analysis is made followed by a study of deformations that appear when the structure cools down.

Ballistic Impact Testing of Aluminum 2024 and Titanium 6Al-4V for Material Model Development

NASA Technical Reports Server (NTRS)

Pereira, J. Michael; Revilock, Duane M.; Ruggeri, Charles R.; Emmerling, William C.; Altobelli, Donald J.

2012-01-01

An experimental program is underway to develop a consistent set of material property and impact test data, and failure analysis, for a variety of materials that can be used to develop improved impact failure and deformation models. Unique features of this set of data are that all material property information and impact test results are obtained using identical materials, the test methods and procedures are extensively documented and all of the raw data is available. This report describes ballistic impact testing which has been conducted on aluminum (Al) 2024 and titanium (Ti) 6Al-4vanadium (V) sheet and plate samples of different thicknesses and with different types of projectiles, one a regular cylinder and one with a more complex geometry incorporating features representative of a jet engine fan blade.

On Design Mining: Coevolution and Surrogate Models.

PubMed

Preen, Richard J; Bull, Larry

2017-01-01

Design mining is the use of computational intelligence techniques to iteratively search and model the attribute space of physical objects evaluated directly through rapid prototyping to meet given objectives. It enables the exploitation of novel materials and processes without formal models or complex simulation. In this article, we focus upon the coevolutionary nature of the design process when it is decomposed into concurrent sub-design-threads due to the overall complexity of the task. Using an abstract, tunable model of coevolution, we consider strategies to sample subthread designs for whole-system testing and how best to construct and use surrogate models within the coevolutionary scenario. Drawing on our findings, we then describe the effective design of an array of six heterogeneous vertical-axis wind turbines.

Partitioning degrees of freedom in hierarchical and other richly-parameterized models.

PubMed

Cui, Yue; Hodges, James S; Kong, Xiaoxiao; Carlin, Bradley P

2010-02-01

Hodges & Sargent (2001) developed a measure of a hierarchical model's complexity, degrees of freedom (DF), that is consistent with definitions for scatterplot smoothers, interpretable in terms of simple models, and that enables control of a fit's complexity by means of a prior distribution on complexity. DF describes complexity of the whole fitted model but in general it is unclear how to allocate DF to individual effects. We give a new definition of DF for arbitrary normal-error linear hierarchical models, consistent with Hodges & Sargent's, that naturally partitions the n observations into DF for individual effects and for error. The new conception of an effect's DF is the ratio of the effect's modeled variance matrix to the total variance matrix. This gives a way to describe the sizes of different parts of a model (e.g., spatial clustering vs. heterogeneity), to place DF-based priors on smoothing parameters, and to describe how a smoothed effect competes with other effects. It also avoids difficulties with the most common definition of DF for residuals. We conclude by comparing DF to the effective number of parameters p(D) of Spiegelhalter et al (2002). Technical appendices and a dataset are available online as supplemental materials.

Experimental Investigation of the Formation of Complex Craters

NASA Astrophysics Data System (ADS)

Martellato, E.; Dörfler, M. A.; Schuster, B.; Wünnemman, K.; Kenkmann, T.

2017-09-01

The formation of complex impact craters is still poorly understood, because standard material models fail to explain the gravity-driven collapse at the observed size-range of a bowl-shaped transient crater into a flat-floored crater structure with a central peak or ring and terraced rim. To explain such a collapse the so-called Acoustic Fluidization (AF) model has been proposed. The AF assumes that heavily fractured target rocks surrounding the transient crater are temporarily softened by an acoustic field in the wake of an expanding shock wave generated upon impact. The AF has been successfully employed in numerous modeling studies of complex crater formation; however, there is no clear relationship between model parameters and observables. In this study, we present preliminary results of laboratory experiments aiming at relating the AF parameters to observables such as the grain size, average wave length of the acoustic field and its decay time τ relative to the crater formation time.

Predictive modelling-based design and experiments for synthesis and spinning of bioinspired silk fibres

PubMed Central

Gronau, Greta; Jacobsen, Matthew M.; Huang, Wenwen; Rizzo, Daniel J.; Li, David; Staii, Cristian; Pugno, Nicola M.; Wong, Joyce Y.; Kaplan, David L.; Buehler, Markus J.

2016-01-01

Scalable computational modelling tools are required to guide the rational design of complex hierarchical materials with predictable functions. Here, we utilize mesoscopic modelling, integrated with genetic block copolymer synthesis and bioinspired spinning process, to demonstrate de novo materials design that incorporates chemistry, processing and material characterization. We find that intermediate hydrophobic/hydrophilic block ratios observed in natural spider silks and longer chain lengths lead to outstanding silk fibre formation. This design by nature is based on the optimal combination of protein solubility, self-assembled aggregate size and polymer network topology. The original homogeneous network structure becomes heterogeneous after spinning, enhancing the anisotropic network connectivity along the shear flow direction. Extending beyond the classical polymer theory, with insights from the percolation network model, we illustrate the direct proportionality between network conductance and fibre Young's modulus. This integrated approach provides a general path towards de novo functional network materials with enhanced mechanical properties and beyond (optical, electrical or thermal) as we have experimentally verified. PMID:26017575

Predictive modelling-based design and experiments for synthesis and spinning of bioinspired silk fibres.

PubMed

Lin, Shangchao; Ryu, Seunghwa; Tokareva, Olena; Gronau, Greta; Jacobsen, Matthew M; Huang, Wenwen; Rizzo, Daniel J; Li, David; Staii, Cristian; Pugno, Nicola M; Wong, Joyce Y; Kaplan, David L; Buehler, Markus J

2015-05-28

Scalable computational modelling tools are required to guide the rational design of complex hierarchical materials with predictable functions. Here, we utilize mesoscopic modelling, integrated with genetic block copolymer synthesis and bioinspired spinning process, to demonstrate de novo materials design that incorporates chemistry, processing and material characterization. We find that intermediate hydrophobic/hydrophilic block ratios observed in natural spider silks and longer chain lengths lead to outstanding silk fibre formation. This design by nature is based on the optimal combination of protein solubility, self-assembled aggregate size and polymer network topology. The original homogeneous network structure becomes heterogeneous after spinning, enhancing the anisotropic network connectivity along the shear flow direction. Extending beyond the classical polymer theory, with insights from the percolation network model, we illustrate the direct proportionality between network conductance and fibre Young's modulus. This integrated approach provides a general path towards de novo functional network materials with enhanced mechanical properties and beyond (optical, electrical or thermal) as we have experimentally verified.

An elasto-visco-plastic model for immortal foams or emulsions

NASA Astrophysics Data System (ADS)

Bénito, S.; Bruneau, C.-H.; Colin, T.; Gay, C.; Molino, F.

2008-03-01

A variety of complex fluids consists in soft, round objects (foams, emulsions, assemblies of copolymer micelles or of multilamellar vesicles--also known as onions). Their dense packing induces a slight deviation from their prefered circular or spherical shape. As a frustrated assembly of interacting bodies, such a material evolves from one conformation to another through a succession of discrete, topological events driven by finite external forces. As a result, the material exhibits a finite yield threshold. The individual objects usually evolve spontaneously (colloidal diffusion, object coalescence, molecular diffusion), and the material properties under low or vanishing stress may alter with time, a phenomenon known as aging. We neglect such effects to address the simpler behaviour of (uncommon) immortal fluids: we construct a minimal, fully tensorial, rheological model, equivalent to the (scalar) Bingham model. Importantly, the model consistently describes the ability of such soft materials to deform substantially in the elastic regime (be it compressible or not) before they undergo (incompressible) plastic creep--or viscous flow under even higher stresses.

Socio-Historical Factors Mediating Collaborative Teaching and Learning: A Design-Based Investigation and Intervention

ERIC Educational Resources Information Center

Hackett, Jacob

2016-01-01

Collaborative (Co-)teaching is a complex instructional delivery model used to improve teaching practice in inclusive settings. The model involves multiple certified teachers--representing both special and general education--sharing the same space and presenting material to classrooms with a wide variance in learning needs. Co-teaching has become…

Heat Transfer Modeling of Jet Vane Thrust Vector Control (TVC) Systems.

DTIC Science & Technology

1987-12-01

Cost and complexity, to include materials, labor , design and fabrication. b. Effectiveness and ability to perform two and three axis control. c...8217 ESTR ’) CALL ESTRGR C C.... SCRS contains the simple-chemical-reaction-model of C combustion, the theoretical basis of which is found in the C book

Two dimensional finite element heat transfer models for softwood

Treesearch

Hongmei Gu; John F. Hunt

2004-01-01

The anisotropy of wood creates a complex problem for solving heat and mass transfer problems that require analyses be based on fundamental material properties of the wood structure. Most heat transfer models use average thermal properties across either the radial or tangential directions and have not differentiated the effects of cellular alignment, earlywood/latewood...

Open-Ended Learning Environments: A Theoretical Framework and Model for Design.

ERIC Educational Resources Information Center

Hill, Janette R.; Land, Susan M.

This paper presents a framework and model for design of open-ended learning environments (OELEs). First, an overview is presented that addresses key characteristics of OELEs, including: use of meaningful, complex contexts; provision of tools and resources; learner reflection and self-monitoring; and social, material, or technological scaffolding.…

Biofabrication strategies for 3D in vitro models and regenerative medicine

NASA Astrophysics Data System (ADS)

Moroni, Lorenzo; Burdick, Jason A.; Highley, Christopher; Lee, Sang Jin; Morimoto, Yuya; Takeuchi, Shoji; Yoo, James J.

2018-05-01

Organs are complex systems composed of different cells, proteins and signalling molecules that are arranged in a highly ordered structure to orchestrate a myriad of functions in our body. Biofabrication strategies can be applied to engineer 3D tissue models in vitro by mimicking the structure and function of native tissue through the precise deposition and assembly of materials and cells. This approach allows the spatiotemporal control over cell-cell and cell-extracellular matrix communication and thus the recreation of tissue-like structures. In this Review, we examine biofabrication strategies for the construction of functional tissue replacements and organ models, focusing on the development of biomaterials, such as supramolecular and photosensitive materials, that can be processed using biofabrication techniques. We highlight bioprinted and bioassembled tissue models and survey biofabrication techniques for their potential to recreate complex tissue properties, such as shape, vasculature and specific functionalities. Finally, we discuss challenges, such as scalability and the foreign body response, and opportunities in the field and provide an outlook to the future of biofabrication in regenerative medicine.

Unconditionally stable WLP-FDTD method for the modeling of electromagnetic wave propagation in gyrotropic materials.

PubMed

Li, Zheng-Wei; Xi, Xiao-Li; Zhang, Jin-Sheng; Liu, Jiang-fan

2015-12-14

The unconditional stable finite-difference time-domain (FDTD) method based on field expansion with weighted Laguerre polynomials (WLPs) is applied to model electromagnetic wave propagation in gyrotropic materials. The conventional Yee cell is modified to have the tightly coupled current density components located at the same spatial position. The perfectly matched layer (PML) is formulated in a stretched-coordinate (SC) system with the complex-frequency-shifted (CFS) factor to achieve good absorption performance. Numerical examples are shown to validate the accuracy and efficiency of the proposed method.

Dense Nonaqueous Phase Liquids at Former Manufactured Gas Plants: Challenges to Modeling and Remediation

PubMed Central

Birak, P.S.; Miller, C.T.

2008-01-01

The remediation of dense non-aqueous phase liquids (DNAPLs) in porous media continues to be one of the most challenging problems facing environmental scientists and engineers. Of all the environmentally relevant DNAPLs, tars in the subsurface at former manufactured gas plants (FMGP’s) pose one of the biggest challenges due to their complex chemical composition and tendency to alter wettability. To further our understanding of these complex materials, we consulted historic documentation to evaluate the impact of gas manufacturing on the composition and physicochemical nature of the resulting tars. In the recent literature, most work to date has been focused in a relatively narrow portion of the expected range of tar materials, which has yielded a bias toward samples of relatively low viscosity and density. In this work, we consider the dissolution and movement of tars in the subsurface, models used to predict these phenomena, and approaches used for remediation. We also explore the open issues and detail important gaps in our fundamental understanding of these extraordinarily complex systems that must be resolved to reach a mature level of understanding. PMID:19176266

Magnetic-saturation zone model for two semipermeable cracks in magneto-electro-elastic medium

NASA Astrophysics Data System (ADS)

Jangid, Kamlesh

2018-03-01

Extension of the PS model (Gao et al. [1]) in piezoelectric materials and the SEMPS model (Fan and Zhao [2]) in MEE materials, is proposed for two semi-permeable cracks in a MEE medium. It is assumed that the magnetic yielding occurs at the continuation of the cracks due to the prescribed loads. We have model these crack continuations as the zones with cohesive saturation limit magnetic induction. Stroh's formalism and complex variable techniques are used to formulate the problem. Closed form analytical expressions are derived for various fracture parameters. A numerical case study is presented for BaTiO3 - CoFe2O4 ceramic cracked plate.

Determination of Material Constitutive Laws for Inconel 718 Superalloy Under Different Strain Rates and Working Temperatures

NASA Astrophysics Data System (ADS)

Grzesik, W.; Niesłony, P.; Laskowski, P.

2017-12-01

In this paper, a special procedure for the prediction of parameters of the Johnson-Cook constitutive material models is proposed based on the experimental data and specially developed MATLAB scripts which allow advanced modeling of complex 3D response surfaces. Experimental investigations concern two various strain rates of 10-3 and 101 1/s and the testing temperature ranging from the ambient up to 700 °C. As a result, a set of mathematical equations which fit the experimental data is determined. The applicability of the experimentally derived constitutive models to the FEM modeling of real machining processes of Inconel 718 alloy is verified.

Supercomputer use in orthopaedic biomechanics research: focus on functional adaptation of bone.

PubMed

Hart, R T; Thongpreda, N; Van Buskirk, W C

1988-01-01

The authors describe two biomechanical analyses carried out using numerical methods. One is an analysis of the stress and strain in a human mandible, and the other analysis involves modeling the adaptive response of a sheep bone to mechanical loading. The computing environment required for the two types of analyses is discussed. It is shown that a simple stress analysis of a geometrically complex mandible can be accomplished using a minicomputer. However, more sophisticated analyses of the same model with dynamic loading or nonlinear materials would require supercomputer capabilities. A supercomputer is also required for modeling the adaptive response of living bone, even when simple geometric and material models are use.

Universality and depinning models for plastic yield in amorphous materials

NASA Astrophysics Data System (ADS)

Budrikis, Zoe; Fernandez Castellano, David; Sandfeld, Stefan; Zaiser, Michael; Zapperi, Stefano

Plastic yield in amorphous materials occurs as a result of complex collective dynamics of local reorganizations, which gives rise to rich phenomena such as strain localization, intermittent dynamics and power-law distributed avalanches. While such systems have received considerable attention, both theoretical and experimental, controversy remains over the nature of the yielding transition. We present a new fully-tensorial coarsegrained model in 2D and 3D, and demonstrate that the exponents describing avalanche distributions are universal under a variety of loading conditions, system dimensionality and size, and boundary conditions. Our results show that while depinning-type models in general are apt to describe the system, mean field depinning models are not.

General Blending Models for Data From Mixture Experiments

PubMed Central

Brown, L.; Donev, A. N.; Bissett, A. C.

2015-01-01

We propose a new class of models providing a powerful unification and extension of existing statistical methodology for analysis of data obtained in mixture experiments. These models, which integrate models proposed by Scheffé and Becker, extend considerably the range of mixture component effects that may be described. They become complex when the studied phenomenon requires it, but remain simple whenever possible. This article has supplementary material online. PMID:26681812

Physical Model Study of Flowerpot Discharge Outlet, Western Closure Complex, New Orleans, Louisiana

DTIC Science & Technology

2013-05-01

FPDO ........................................................................................ 12  3  Flowerpot Model with Straight Pipe Immediately...used at downstream end of 90-degree elbow. .................... 23  Figure 18. 1:20.377-scale preliminary FPDO model showing 7-ft-long PVC pipe ...27  Figure 23. 1:20.377-scale preliminary model with 1.3 in. lip. The black material at base of pipe was a sealant used to

Collaborative Research. Damage and Burst Dynamics in Failure of Complex Geomaterials. A Statistical Physics Approach to Understanding the Complex Emergent Dynamics in Near Mean-Field Geological Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rundle, John B.; Klein, William

We have carried out research to determine the dynamics of failure in complex geomaterials, specifically focusing on the role of defects, damage and asperities in the catastrophic failure processes (now popularly termed “Black Swan events”). We have examined fracture branching and flow processes using models for invasion percolation, focusing particularly on the dynamics of bursts in the branching process. We have achieved a fundamental understanding of the dynamics of nucleation in complex geomaterials, specifically in the presence of inhomogeneous structures.

Creep-fatigue life prediction for engine hot section materials (isotropic)

NASA Technical Reports Server (NTRS)

Moreno, V.

1982-01-01

The objectives of this program are the investigation of fundamental approaches to high temperature crack initiation life prediction, identification of specific modeling strategies and the development of specific models for component relevant loading conditions. A survey of the hot section material/coating systems used throughout the gas turbine industry is included. Two material/coating systems will be identified for the program. The material/coating system designated as the base system shall be used throughout Tasks 1-12. The alternate material/coating system will be used only in Task 12 for further evaluation of the models developed on the base material. In Task II, candidate life prediction approaches will be screened based on a set of criteria that includes experience of the approaches within the literature, correlation with isothermal data generated on the base material, and judgements relative to the applicability of the approach for the complex cycles to be considered in the option program. The two most promising approaches will be identified. Task 3 further evaluates the best approach using additional base material fatigue testing including verification tests. Task 4 consists of technical, schedular, financial and all other reporting requirements in accordance with the Reports of Work clause.

Multi-scale Material Appearance

NASA Astrophysics Data System (ADS)

Wu, Hongzhi

Modeling and rendering the appearance of materials is important for a diverse range of applications of computer graphics - from automobile design to movies and cultural heritage. The appearance of materials varies considerably at different scales, posing significant challenges due to the sheer complexity of the data, as well the need to maintain inter-scale consistency constraints. This thesis presents a series of studies around the modeling, rendering and editing of multi-scale material appearance. To efficiently render material appearance at multiple scales, we develop an object-space precomputed adaptive sampling method, which precomputes a hierarchy of view-independent points that preserve multi-level appearance. To support bi-scale material appearance design, we propose a novel reflectance filtering algorithm, which rapidly computes the large-scale appearance from small-scale details, by exploiting the low-rank structures of Bidirectional Visible Normal Distribution Functions and pre-rotated Bidirectional Reflectance Distribution Functions in the matrix formulation of the rendering algorithm. This approach can guide the physical realization of appearance, as well as the modeling of real-world materials using very sparse measurements. Finally, we present a bi-scale-inspired high-quality general representation for material appearance described by Bidirectional Texture Functions. Our representation is at once compact, easily editable, and amenable to efficient rendering.

Optimal vibration control of a rotating plate with self-sensing active constrained layer damping

NASA Astrophysics Data System (ADS)

Xie, Zhengchao; Wong, Pak Kin; Lo, Kin Heng

2012-04-01

This paper proposes a finite element model for optimally controlled constrained layer damped (CLD) rotating plate with self-sensing technique and frequency-dependent material property in both the time and frequency domain. Constrained layer damping with viscoelastic material can effectively reduce the vibration in rotating structures. However, most existing research models use complex modulus approach to model viscoelastic material, and an additional iterative approach which is only available in frequency domain has to be used to include the material's frequency dependency. It is meaningful to model the viscoelastic damping layer in rotating part by using the anelastic displacement fields (ADF) in order to include the frequency dependency in both the time and frequency domain. Also, unlike previous ones, this finite element model treats all three layers as having the both shear and extension strains, so all types of damping are taken into account. Thus, in this work, a single layer finite element is adopted to model a three-layer active constrained layer damped rotating plate in which the constraining layer is made of piezoelectric material to work as both the self-sensing sensor and actuator under an linear quadratic regulation (LQR) controller. After being compared with verified data, this newly proposed finite element model is validated and could be used for future research.

A diffusivity model for predicting VOC diffusion in porous building materials based on fractal theory.

PubMed

Liu, Yanfeng; Zhou, Xiaojun; Wang, Dengjia; Song, Cong; Liu, Jiaping

2015-12-15

Most building materials are porous media, and the internal diffusion coefficients of such materials have an important influences on the emission characteristics of volatile organic compounds (VOCs). The pore structure of porous building materials has a significant impact on the diffusion coefficient. However, the complex structural characteristics bring great difficulties to the model development. The existing prediction models of the diffusion coefficient are flawed and need to be improved. Using scanning electron microscope (SEM) observations and mercury intrusion porosimetry (MIP) tests of typical porous building materials, this study developed a new diffusivity model: the multistage series-connection fractal capillary-bundle (MSFC) model. The model considers the variable-diameter capillaries formed by macropores connected in series as the main mass transfer paths, and the diameter distribution of the capillary bundles obeys a fractal power law in the cross section. In addition, the tortuosity of the macrocapillary segments with different diameters is obtained by the fractal theory. Mesopores serve as the connections between the macrocapillary segments rather than as the main mass transfer paths. The theoretical results obtained using the MSFC model yielded a highly accurate prediction of the diffusion coefficients and were in a good agreement with the VOC concentration measurements in the environmental test chamber. Copyright © 2015 Elsevier B.V. All rights reserved.

NSR&D FY15 Final Report. Modeling Mechanical, Thermal, and Chemical Effects of Impact

DOE Office of Scientific and Technical Information (OSTI.GOV)

Long, Christopher Curtis; Ma, Xia; Zhang, Duan Zhong

2015-11-02

The main goal of this project is to develop a computer model that explains and predicts coupled mechanical, thermal and chemical responses of HE under impact and friction insults. The modeling effort is based on the LANL-developed CartaBlanca code, which is implemented with the dual domain material point (DDMP) method to calculate complex and coupled thermal, chemical and mechanical effects among fluids, solids and the transitions between the states. In FY 15, we have implemented the TEPLA material model for metal and performed preliminary can penetration simulation and begun to link with experiment. Currently, we are working on implementing amore » shock to detonation transition (SDT) model (SURF) and JWL equation of state.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wolverton, Christopher; Ozolins, Vidvuds; Kung, Harold H.

The objective of the proposed program is to discover novel mixed hydrides for hydrogen storage, which enable the DOE 2010 system-level goals. Our goal is to find a material that desorbs 8.5 wt.% H 2 or more at temperatures below 85°C. The research program will combine first-principles calculations of reaction thermodynamics and kinetics with material and catalyst synthesis, testing, and characterization. We will combine materials from distinct categories (e.g., chemical and complex hydrides) to form novel multicomponent reactions. Systems to be studied include mixtures of complex hydrides and chemical hydrides [e.g. LiNH 2+NH 3BH 3] and nitrogen-hydrogen based borohydrides [e.g.more » Al(BH 4) 3(NH 3) 3]. The 2010 and 2015 FreedomCAR/DOE targets for hydrogen storage systems are very challenging, and cannot be met with existing materials. The vast majority of the work to date has delineated materials into various classes, e.g., complex and metal hydrides, chemical hydrides, and sorbents. However, very recent studies indicate that mixtures of storage materials, particularly mixtures between various classes, hold promise to achieve technological attributes that materials within an individual class cannot reach. Our project involves a systematic, rational approach to designing novel multicomponent mixtures of materials with fast hydrogenation/dehydrogenation kinetics and favorable thermodynamics using a combination of state-of-the-art scientific computing and experimentation. We will use the accurate predictive power of first-principles modeling to understand the thermodynamic and microscopic kinetic processes involved in hydrogen release and uptake and to design new material/catalyst systems with improved properties. Detailed characterization and atomic-scale catalysis experiments will elucidate the effect of dopants and nanoscale catalysts in achieving fast kinetics and reversibility. And, state-of-the-art storage experiments will give key storage attributes of the investigated reactions, validate computational predictions, and help guide and improve computational methods. In sum, our approach involves a powerful blend of: 1) H2 Storage measurements and characterization, 2) State-of-the-art computational modeling, 3) Detailed catalysis experiments, 4) In-depth automotive perspective.« less

Materials for Adaptive Structural Acoustic Control. Volume 2

DTIC Science & Technology

1994-04-11

Cross. Effects of Electrodes and Elecu’oding Methods on Fatigue Behavior in Ferroelectric Materials. Ferroelectrics: Proceedings of IMF8, Gaithersburg...describe the linear piezoelectric behavior of ferroelectric ceramics. We have generalized this model to describe the nonlinear effects resulting from...report some of the nonlinear effects under resonant conditions for a PZT-501A ceramic. Figure 8 shows the complex admittance circles at different

Fluid Structural Analysis of Human Cerebral Aneurysm Using Their Own Wall Mechanical Properties

PubMed Central

Valencia, Alvaro; Burdiles, Patricio; Ignat, Miguel; Mura, Jorge; Rivera, Rodrigo; Sordo, Juan

2013-01-01

Computational Structural Dynamics (CSD) simulations, Computational Fluid Dynamics (CFD) simulation, and Fluid Structure Interaction (FSI) simulations were carried out in an anatomically realistic model of a saccular cerebral aneurysm with the objective of quantifying the effects of type of simulation on principal fluid and solid mechanics results. Eight CSD simulations, one CFD simulation, and four FSI simulations were made. The results allowed the study of the influence of the type of material elements in the solid, the aneurism's wall thickness, and the type of simulation on the modeling of a human cerebral aneurysm. The simulations use their own wall mechanical properties of the aneurysm. The more complex simulation was the FSI simulation completely coupled with hyperelastic Mooney-Rivlin material, normal internal pressure, and normal variable thickness. The FSI simulation coupled in one direction using hyperelastic Mooney-Rivlin material, normal internal pressure, and normal variable thickness is the one that presents the most similar results with respect to the more complex FSI simulation, requiring one-fourth of the calculation time. PMID:24151523

Ultrasound finite element simulation sensitivity to anisotropic titanium microstructures

NASA Astrophysics Data System (ADS)

Freed, Shaun; Blackshire, James L.; Na, Jeong K.

2016-02-01

Analytical wave models are inadequate to describe complex metallic microstructure interactions especially for near field anisotropic property effects and through geometric features smaller than the wavelength. In contrast, finite element ultrasound simulations inherently capture microstructure influences due to their reliance on material definitions rather than wave descriptions. To better understand and quantify heterogeneous crystal orientation effects to ultrasonic wave propagation, a finite element modeling case study has been performed with anisotropic titanium grain structures. A parameterized model has been developed utilizing anisotropic spheres within a bulk material. The resulting wave parameters are analyzed as functions of both wavelength and sphere to bulk crystal mismatch angle.

Research on metallic material defect detection based on bionic sensing of human visual properties

NASA Astrophysics Data System (ADS)

Zhang, Pei Jiang; Cheng, Tao

2018-05-01

Due to the fact that human visual system can quickly lock the areas of interest in complex natural environment and focus on it, this paper proposes an eye-based visual attention mechanism by simulating human visual imaging features based on human visual attention mechanism Bionic Sensing Visual Inspection Model Method to Detect Defects of Metallic Materials in the Mechanical Field. First of all, according to the biologically visually significant low-level features, the mark of defect experience marking is used as the intermediate feature of simulated visual perception. Afterwards, SVM method was used to train the advanced features of visual defects of metal material. According to the weight of each party, the biometrics detection model of metal material defect, which simulates human visual characteristics, is obtained.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ortiz, Rosario, E-mail: r_oh@ciencias.unam.mx; Kouznetsova, Anna, E-mail: Anna.Kouznetsova@ki.se; Echeverría-Martínez, Olga M., E-mail: omem@ciencias.unam.mx

The synaptonemal complex (SC) is a proteinaceous structure that holds the homologous chromosomes in close proximity while they exchange genetic material in a process known as meiotic recombination. This meiotic recombination leads to genetic variability in sexually reproducing organisms. The ultrastructure of the SC is studied by electron microscopy and it is observed as a tripartite structure. Two lateral elements (LE) separated by a central region (CR) confer its classical tripartite organization. The LEs are the anchoring platform for the replicated homologous chromosomes to properly exchange genetic material with one another. An accurate assembly of the LE is indispensable formore » the proper completion of meiosis. Ultrastructural studies suggested that the LE is organized as a multilayered unit. However, no validation of this model has been previously provided. In this ultrastructural study, by using mice with different genetic backgrounds that affect the LE width, we provide further evidence that support a multilayered organization of the LE. Additionally, we provide data suggesting additional roles of the different cohesin complex components in the structure of the LEs of the SC. - Highlights: • The lateral element of the synaptonemal complex is a multilayered structure. • The width of the lateral element in synaptonemal complex-null mice is different. • Two cohesin complex cores plus one axial element form a wild-type lateral element. • The layers of the lateral element can be analyzed in different null mice models.« less

On the influence of frequency-dependent elastic properties in vibro-acoustic modelling of porous materials under structural excitation

NASA Astrophysics Data System (ADS)

Van der Kelen, C.; Göransson, P.; Pluymers, B.; Desmet, W.

2014-12-01

The aspects related to modelling the frequency dependence of the elastic properties of air-saturated porous materials have been largely neglected in the past for several reasons. For acoustic excitation of porous materials, the material behaviour can be quite well represented by models where the properties of the solid frame have little influence. Only recently has the importance of the dynamic moduli of the frame come into focus. This is related to a growing interest in the material behaviour due to structural excitation. Two aspects stand out in connection with the elastic-dynamic behaviour. The first is related to methods for the characterisation of the dynamic moduli of porous materials. The second is a perceived lack of numerical methods able to model the complex material behaviour under structural excitation, in particular at higher frequencies. In the current paper, experimental data from a panel under structural excitation, coated with a porous material, are presented. In an attempt to correlate the experimental data to numerical predictions, it is found that the measured quasi-static material parameters do not suffice for an accurate prediction of the measured results. The elastic material parameters are then estimated by correlating the numerical prediction to the experimental data, following the physical behaviour predicted by the augmented Hooke's law. The change in material behaviour due to the frequency-dependent properties is illustrated in terms of the propagation of the slow wave and the shear wave in the porous material.

New concepts for molecular magnets

NASA Astrophysics Data System (ADS)

Pilawa, Bernd

1999-03-01

Miller and Epstein (1994) define molecular magnets as magnetic materials which are prepared by the low-temperature methods of the preparative chemistry. This definition includes molecular crystals of neutral radicals, radical salts and charge transfer complexes as well as metal complexes and polymers with unpaired spins (Dormann 1995). The challenge of molecular magnets consists in tailoring magnetic properties by specific modifications of the molecular units. The combination of magnetism with mechanical or electrical properties of molecular compounds promise materials of high technical interest (Gatteschi 1994a and 1994b, Möhwald 1996) and both the chemical synthesis of new molecular materials with magnetic properties as well as the physical investigation and explanation of these properties is important, in order to achieve any progress. This work deals with the physical characterization of the magnetic properties of molecular materials. It is organized as follows. In the first part molecular crystals of neutral radicals are studied. After briefly discussing the general magnetic properties of these materials and after an overview over the physical principles of exchange interaction between organic radicals I focus on the interplay between the crystallographic structure and the magnetic properties of various derivatives of the verdazyl and nitronyl nitroxide radicals. The magnetic properties of metal complexes are the subject of the second part. After an overview over the experimental and theoretical tools which are used for the investigation of the magnetic properties I shortly discuss the exchange coupling of transition metal ions and the magnetic properties of complexes of two and three metal ions. Special emphasis is given to spin cluster compounds. Spin cluster denote complexes of many magnetic ions. They are attractive as building blocks of molecular magnets as well as magnetic model compounds for the study of spin frustration, molecular super-paramagnetism and quasi one-dimensional magnets.

Morse-Smale Analysis of Ion Diffusion in Ab Initio Battery Materials Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gyulassy, Attila; Knoll, Aaron; Lau, Kah Chun

Ab initio molecular dynamics (AIMD) simulations are increasingly useful in modeling, optimizing and synthesizing materials in energy sciences. In solving Schrödinger’s equation, they generate the electronic structure of the simulated atoms as a scalar field. However, methods for analyzing these volume data are not yet common in molecular visualization. The Morse-Smale complex is a proven, versatile tool for topological analysis of scalar fields. In this paper, we apply the discrete Morse-Smale complex to analysis of first-principles battery materials simulations. We consider a carbon nanosphere structure used in battery materials research, and employ Morse-Smale decomposition to determine the possible lithium ionmore » diffusion paths within that structure. Our approach is novel in that it uses the wavefunction itself as opposed distance fields, and that we analyze the 1-skeleton of the Morse-Smale complex to reconstruct our diffusion paths. Furthermore, it is the first application where specific motifs in the graph structure of the complete 1-skeleton define features, namely carbon rings with specific valence. We compare our analysis of DFT data with that of a distance field approximation, and discuss implications on larger classical molecular dynamics simulations.« less

Constitutive model for porous materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weston, A.M.; Lee, E.L.

1982-01-01

A simple pressure versus porosity compaction model is developed to calculate the response of granular porous bed materials to shock impact. The model provides a scheme for calculating compaction behavior when relatively limited material data are available. While the model was developed to study porous explosives and propellants, it has been applied to a much wider range of materials. The early development of porous material models, such as that of Hermann, required empirical dynamic compaction data. Erkman and Edwards successfully applied the early theory to unreacted porous high explosives using a Gruneisen equation of state without yield behavior and withoutmore » trapped gas in the pores. Butcher included viscoelastic rate dependance in pore collapse. The theoretical treatment of Carroll and Holt is centered on the collapse of a circular pore and includes radial inertia terms and a complex set of stress, strain and strain rate constitutive parameters. Unfortunately data required for these parameters are generally not available. The model described here is also centered on the collapse of a circular pore, but utilizes a simpler elastic-plastic static equilibrium pore collapse mechanism without strain rate dependence, or radial inertia terms. It does include trapped gas inside the pore, a solid material flow stress that creates both a yield point and a variation in solid material pressure with radius. The solid is described by a Mie-Gruneisen type EOS. Comparisons show that this model will accurately estimate major mechanical features which have been observed in compaction experiments.« less

In Depth Analysis of AVCOAT TPS Response to a Reentry Flow

DOE Office of Scientific and Technical Information (OSTI.GOV)

Titov, E. V.; Kumar, Rakesh; Levin, D. A.

2011-05-20

Modeling of the high altitude portion of reentry vehicle trajectories with DSMC or statistical BGK solvers requires accurate evaluation of the boundary conditions at the ablating TPS surface. Presented in this article is a model which takes into account the complex ablation physics including the production of pyrolysis gases, and chemistry at the TPS surface. Since the ablation process is time dependent the modeling of the material response to the high energy reentry flow starts with the solution of the rarefied flow over the vehicle and then loosely couples with the material response. The objective of the present work ismore » to carry out conjugate thermal analysis by weakly coupling a flow solver to a material thermal response model. The latter model solves the one dimensional heat conduction equation accounting for the pyrolysis process that takes place in the reaction zone of an ablative thermal protection system (TPS) material. An estimate of the temperature range within which the pyrolysis reaction (decomposition and volatilization) takes place is obtained from Ref. [1]. The pyrolysis reaction results in the formation of char and the release of gases through the porous charred material. These gases remove additional amount of heat as they pass through the material, thus cooling the material (the process known as transpiration cooling). In the present work, we incorporate the transpiration cooling model in the material thermal response code in addition to the pyrolysis model. The flow in the boundary layer and in the vicinity of the TPS material is in the transitional flow regime. Therefore, we use a previously validated statistical BGK method to model the flow physics in the vicinity of the micro-cracks, since the BGK method allows simulations of flow at pressures higher than can be computed using DSMC.« less

Frequency analysis of stress relaxation dynamics in model asphalts

NASA Astrophysics Data System (ADS)

Masoori, Mohammad; Greenfield, Michael L.

2014-09-01

Asphalt is an amorphous or semi-crystalline material whose mechanical performance relies on viscoelastic responses to applied strain or stress. Chemical composition and its effect on the viscoelastic properties of model asphalts have been investigated here by computing complex modulus from molecular dynamics simulation results for two different model asphalts whose compositions each resemble the Strategic Highway Research Program AAA-1 asphalt in different ways. For a model system that contains smaller molecules, simulation results for storage and loss modulus at 443 K reach both the low and high frequency scaling limits of the Maxwell model. Results for a model system composed of larger molecules (molecular weights 300-900 g/mol) with longer branches show a quantitatively higher complex modulus that decreases significantly as temperature increases over 400-533 K. Simulation results for its loss modulus approach the low frequency scaling limit of the Maxwell model at only the highest temperature simulated. A Black plot or van Gurp-Palman plot of complex modulus vs. phase angle for the system of larger molecules suggests some overlap among results at different temperatures for less high frequencies, with an interdependence consistent with the empirical Christensen-Anderson-Marasteanu model. Both model asphalts are thermorheologically complex at very high frequencies, where they show a loss peak that appears to be independent of temperature and density.

Evolution of surface structure in laser-preheated, perturbed materials

DOE PAGES

Di Stefano, Carlos; Merritt, Elizabeth Catherine; Doss, Forrest William; ...

2017-02-03

Here, we report an experimental and computational study investigating the effects of laser preheat on the hydrodynamic behavior of a material layer. In particular, we find that perturbation of the surface of the layer results in a complex interaction, in which the bulk of the layer develops density, pressure, and temperature structure and in which the surface experiences instability-like behavior, including mode coupling. A uniform one-temperature preheat model is used to reproduce the experimentally observed behavior, and we find that this model can be used to capture the evolution of the layer, while also providing evidence of complexities in themore » preheat behavior. Lastly, this result has important consequences for inertially confined fusion plasmas, which can be difficult to diagnose in detail, as well as for laser hydrodynamics experiments, which generally depend on assumptions about initial conditions in order to interpret their results.« less

Frequency Domain Modelling of Electromagnetic Wave Propagation in Layered Media

NASA Astrophysics Data System (ADS)

Schmidt, Felix; Lünenschloss, Peter; Mai, Juliane; Wagner, Norman; Töpfer, Hannes; Bumberger, Jan

2016-04-01

The amount of water in porous media such as soils and rocks is a key parameter when water resources are under investigation. Especially the quantitative spatial distribution and temporal evolution of water contents in soil formations are needed. In high frequency electromagnetic applications soil water content is quantitatively derived from the propagation behavior of electromagnetic waves along waveguides embedded in soil formations. The spatial distribution of the dielectric material properties along the waveguide can be estimated by numerical solving of the inverse problem based on the full wave forward model in time or frequency domain. However, current approaches mostly neglect or approximate the frequency dependence of the electromagnetic material properties of transfer function of the waveguide. As a first prove of concept a full two port broadband frequency domain forward model for propagation of transverse electromagnetic (TEM) waves in coaxial waveguide has been implemented. It is based on the propagation matrix approach for layered transmission line sections. Depending on the complexity of the material different models for the frequency dependent complex permittivity were applied. For the validation of the model a broadband frequency domain measurement with network analyzer technique was used. The measurement is based on a 20 cm long 50 Ohm 20/46 coaxial transmission line cell considering inhomogeneous material distributions. This approach allows (i) an increase of the waveguide calibration accuracy in comparison to conventional TDR based technique and (ii) the consideration of the broadband permittivity spectrum of the porous material. In order to systematic analyze the model, theoretical results were compared with measurements as well as 3D broadband finite element modeling of homogeneous and layered media in the coaxial transmission line cell. Defined standards (Teflon, dry glass beads, de-ionized water) were placed inside the line as the dielectric layers in different configurations. With a Thru Reflect Line calibration (TRL) the influences of connectors and adapters at the coaxial line sample holder were removed. The combination of the full two port calibration procedure and broadband modeling approach turns out to achieve a good accordance of modeling and experimental results. The next step is the implementation of an inversion to calculate the material parameters of every layer out of the s-parameters of the layered sample.

Frequency Domain Modelling of Electromagnetic Wave Propagation in Layered Media

NASA Astrophysics Data System (ADS)

Schmidt, Felix; Wagner, Norman; Lünenschloß, Peter; Toepfer, Hannes; Dietrich, Peter; Kaliorias, Andreas; Bumberger, Jan

2015-04-01

The amount of water in porous media such as soils and rocks is a key parameter when water resources are under investigation. Especially the quantitative spatial distribution and temporal evolution of water contents in soil formations are needed. In high frequency electromagnetic applications soil water content is quantitatively derived from the propagation behavior of electromagnetic waves along waveguides embedded in soil formations. The spatial distribution of the dielectric material properties along the waveguide can be estimated by numerical solving of the inverse problem based on the full wave forward model in time or frequency domain. However, current approaches mostly neglect or approximate the frequency dependence of the electromagnetic material properties of transfer function of the waveguide. As a first prove of concept a full two port broadband frequency domain forward model for propagation of transverse electromagnetic (TEM) waves in coaxial waveguide has been implemented. It is based on the propagation matrix approach for layered transmission line sections Depending on the complexity of the material different models for the frequency dependent complex permittivity were applied. For the validation of the model a broadband frequency domain measurement with network analyzer technique was used. The measurement is based on a 20 cm long 50 Ohm 20/46 coaxial transmission line cell considering inhomogeneous material distributions. This approach allows (i) an increase of the waveguide calibration accuracy in comparison to conventional TDR based technique and (ii) the consideration of the broadband permittivity spectrum of the porous material. In order to systematic analyze the model, theoretical results were compared with measurements as well as 3D broadband finite element modeling of homogeneous and layered media in the coaxial transmission line cell. Defined standards (Teflon, dry glass beads, de-ionized water) were placed inside the line as the dielectric layers in different configurations. With a Thru Reflect Line calibration (TRL) the influences of connectors and adapters at the coaxial line sample holder were removed. The combination of the full two port calibration procedure and broadband modeling approach turns out to achieve a good accordance of modeling and experimental results. The next step is the implementation of an inversion to calculate the material parameters of every layer out of the s-parameters of the layered sample.

[Finite Element Modelling of the Eye for the Investigation of Accommodation].

PubMed

Martin, H; Stachs, O; Guthoff, R; Grabow, N

2016-12-01

Background: Accommodation research increasingly uses engineering methods. This article presents the use of the finite element method in accommodation research. Material and Methods: Geometry, material data and boundary conditions are prerequisites for the application of the finite element method. Published data on geometry and materials are reviewed. It is shown how boundary conditions are important and how they influence the results. Results: Two dimensional and three dimensional models of the anterior chamber of the eye are presented. With simple two dimensional models, it is shown that realistic results for the accommodation amplitude can always be achieved. More complex three dimensional models of the accommodation mechanism - including the ciliary muscle - require further investigations of the material data and of the morphology of the ciliary muscle, if they are to achieve realistic results for accommodation. Discussion and Conclusion: The efficiency and the limitations of the finite element method are especially clear for accommodation. Application of the method requires extensive preparation, including acquisition of geometric and material data and experimental validation. However, a validated model can be used as a basis for parametric studies, by systematically varying material data and geometric dimensions. This allows systematic investigation of how essential input parameters influence the results. Georg Thieme Verlag KG Stuttgart · New York.

Analysis of the connection of the timber-fiber concrete composite structure

NASA Astrophysics Data System (ADS)

Holý, Milan; Vráblík, Lukáš; Petřík, Vojtěch

2017-09-01

This paper deals with an implementation of the material parameters of the connection to complex models for analysis of the timber-fiber concrete composite structures. The aim of this article is to present a possible way of idealization of the continuous contact model that approximates the actual behavior of timber-fiber reinforced concrete structures. The presented model of the connection was derived from push-out shear tests. It was approved by use of the nonlinear numerical analysis, that it can be achieved a very good compliance between results of numerical simulations and results of the experiments by a suitable choice of the material parameters of the continuous contact. Finally, an application for an analytical calculation of timber-fiber concrete composite structures is developed for the practical use in engineering praxis. The input material parameters for the analytical model was received using data from experiments.

Time domain simulation of novel photovoltaic materials

NASA Astrophysics Data System (ADS)

Chung, Haejun

Thin-film silicon-based solar cells have operated far from the Shockley- Queisser limit in all experiments to date. Novel light-trapping structures, however, may help address this limitation. Finite-difference time domain simulation methods offer the potential to accurately determine the light-trapping potential of arbitrary dielectric structures, but suffer from materials modeling problems. In this thesis, existing dispersion models for novel photovoltaic materials will be reviewed, and a novel dispersion model, known as the quadratic complex rational function (QCRF), will be proposed. It has the advantage of accurately fitting experimental semiconductor dielectric values over a wide bandwidth in a numerically stable fashion. Applying the proposed dispersion model, a statistically correlated surface texturing method will be suggested, and light absorption rates of it will be explained. In future work, these designs will be combined with other structures and optimized to help guide future experiments.

Using of material-technological modelling for designing production of closed die forgings

NASA Astrophysics Data System (ADS)

Ibrahim, K.; Vorel, I.; Jeníček, Š.; Káňa, J.; Aišman, D.; Kotěšovec, V.

2017-02-01

Production of forgings is a complex and demanding process which consists of a number of forging operations and, in many cases, includes post-forge heat treatment. An optimized manufacturing line is a prerequisite for obtaining prime-quality products which in turn are essential to profitable operation of a forging company. Problems may, however, arise from modifications to the manufacturing route due to changing customer needs. As a result, the production may have to be suspended temporarily to enable changeover and optimization. Using material-technological modelling, the required modifications can be tested and optimized under laboratory conditions outside the plant without disrupting the production. Thanks to material-technological modelling, the process parameters can be varied rapidly in response to changes in market requirements. Outcomes of the modelling runs include optimum parameters for the forging part’s manufacturing route, values of mechanical properties, and results of microstructure analysis. This article describes the use of material-technological modelling for exploring the impact of the amount of deformation and the rate of cooling of a particular forged part from the finish-forging temperature on its microstructure and related mechanical properties.

Modeling and Analysis of the Reverse Water Gas Shift Process for In-Situ Propellant Production

NASA Technical Reports Server (NTRS)

Whitlow, Jonathan E.

2000-01-01

This report focuses on the development of mathematical models and simulation tools developed for the Reverse Water Gas Shift (RWGS) process. This process is a candidate technology for oxygen production on Mars under the In-Situ Propellant Production (ISPP) project. An analysis of the RWGS process was performed using a material balance for the system. The material balance is very complex due to the downstream separations and subsequent recycle inherent with the process. A numerical simulation was developed for the RWGS process to provide a tool for analysis and optimization of experimental hardware, which will be constructed later this year at Kennedy Space Center (KSC). Attempts to solve the material balance for the system, which can be defined by 27 nonlinear equations, initially failed. A convergence scheme was developed which led to successful solution of the material balance, however the simplified equations used for the gas separation membrane were found insufficient. Additional more rigorous models were successfully developed and solved for the membrane separation. Sample results from these models are included in this report, with recommendations for experimental work needed for model validation.

Computational Modeling in Structural Materials Processing

NASA Technical Reports Server (NTRS)

Meyyappan, Meyya; Arnold, James O. (Technical Monitor)

1997-01-01

High temperature materials such as silicon carbide, a variety of nitrides, and ceramic matrix composites find use in aerospace, automotive, machine tool industries and in high speed civil transport applications. Chemical vapor deposition (CVD) is widely used in processing such structural materials. Variations of CVD include deposition on substrates, coating of fibers, inside cavities and on complex objects, and infiltration within preforms called chemical vapor infiltration (CVI). Our current knowledge of the process mechanisms, ability to optimize processes, and scale-up for large scale manufacturing is limited. In this regard, computational modeling of the processes is valuable since a validated model can be used as a design tool. The effort is similar to traditional chemically reacting flow modeling with emphasis on multicomponent diffusion, thermal diffusion, large sets of homogeneous reactions, and surface chemistry. In the case of CVI, models for pore infiltration are needed. In the present talk, examples of SiC nitride, and Boron deposition from the author's past work will be used to illustrate the utility of computational process modeling.

An Integrated Tool for the Coupled Thermal and Mechanical Analysis of Pyrolyzing Heatshield Materials

NASA Technical Reports Server (NTRS)

Pronchick, Stephen W.

1998-01-01

Materials that pyrolyze at elevated temperature have been commonly used as thermal protection materials in hypersonic flight, and advanced pyrolyzing materials for this purpose continue to be developed. Because of the large temperature gradients that can arise in thermal protection materials, significant thermal stresses can develop. Advanced applications of pyrolytic materials are calling for more complex heatshield configurations, making accurate thermal stress analysis more important, and more challenging. For non-pyrolyzing materials, many finite element codes are available and capable of performing coupled thermal-mechanical analyses. These codes do not, however, have a built-in capability to perform analyses that include pyrolysis effects. When a pyrolyzing material is heated, one or more components of the original virgin material pyrolyze and create a gas. This gas flows away from the pyrolysis zone to the surface, resulting in a reduction in surface heating. A porous residue, referred to as char, remains in place of the virgin material. While the processes involved can be complex, it has been found that a simple physical model in which virgin material reacts to form char and pyrolysis gas, will yield satisfactory analytical results. Specifically, the effects that must be modeled include: (1) Variation of thermal properties (density, specific heat, thermal conductivity) as the material composition changes; (2) Energy released or absorbed by the pyrolysis reactions; (3) Energy convected by the flow of pyrolysis gas from the interior to the surface; (4) The reduction in surface heating due to surface blowing; and (5) Chemical and mass diffusion effects at the surface between the pyrolysis gas and edge gas Computational tools for the one-dimensional thermal analysis these materials exist and have proven to be reliable design tools. The objective of the present work is to extend the analysis capabilities of pyrolyzing materials to axisymmetric configurations, and to couple thermal and mechanical analyses so that thermal stresses may be efficiently and accurately calculated.

Predictive Engineering Tools for Injection-Molded Long-Carbon-Fiber Thermoplastic Composites - Fourth FY 2015 Quarterly Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Ba Nghiep; Fifield, Leonard S.; Wollan, Eric J.

2015-11-13

During the last quarter of FY 2015, the following technical progress has been made toward project milestones: 1) PlastiComp used the PlastiComp direct in-line (D-LFT) Pushtrusion system to injection mold 40 30wt% LCF/PP parts with ribs, 40 30wt% LCF/PP parts without ribs, 10 30wt% LCF/PA66 parts with ribs, and 35 30wt% LCF/PA66 parts without ribs. In addition, purge materials from the injection molding nozzle were obtained for fiber length analysis, and molding parameters were sent to PNNL for process modeling. 2) Magna cut samples at four selected locations (named A, B, C and D) from the non-ribbed Magna-molded parts basedmore » on a plan discussed with PNNL and the team and shipped these samples to Virginia Tech for fiber orientation and length measurements. 3) Virginia Tech started fiber orientation and length measurements for the samples taken from the complex parts using Virginia Tech’s established procedure. 4) PNNL and Autodesk built ASMI models for the complex parts with and without ribs, reviewed process datasheets and performed preliminary analyses of these complex parts using the actual molding parameters received from Magna and PlastiComp to compare predicted to experimental mold filling patterns. 5) Autodesk assisted PNNL in developing the workflow to use Moldflow fiber orientation and length results in ABAQUS® simulations. 6) Autodesk advised the team on the practicality and difficulty of material viscosity characterization from the D-LFT process. 7) PNNL developed a procedure to import fiber orientation and length results from a 3D ASMI analysis to a 3D ABAQUS® model for structural analyses of the complex part for later weight reduction study. 8) In discussion with PNNL and Magna, Toyota developed mechanical test setups and built fixtures for three-point bending and torsion tests of the complex parts. 9) Toyota built a finite element model for the complex parts subjected to torsion loading. 10) PNNL built the 3D ABAQUS® model of the complex ribbed part subjected to 3-point bending. 11) University of Illinois (Prof. C.L. Tucker) advised the team on fiber orientation and fiber length measurement options, modeling issues as well as interpretation of data.« less

(International seminar on the inelastic behavior of solids: Models and utilization)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruggles, M.B.

The traveler attended the International Seminar on the Inelastic Behavior of Solids: Models and Utilization, and presented an invited paper. Development and validation of constitutive models for complex loading and environmental conditions was the principal subject of the seminar. Session 1. Constitutive Models: Theoretical Development, Analysis and Comparison, and Session 2. Constitutive Models: Experimental Identification and Use, were of particular interest to the ORNL constitutive equations development effort. The traveler also visited the Applied Mechanics Laboratory at the University of Franche-Comte in Besancon and the Laboratory of Mechanics and Technology at the ENSET/Paris University 6 in Cachan. In both laboratoriesmore » the traveler held discussions regarding inelastic material behavior at room and elevated temperatures, exploratory testing and modeling, and materials testing equipment and techniques.« less

Phase-field simulations of GaN growth by selective area epitaxy on complex mask geometries

DOE PAGES

Aagesen, Larry K.; Coltrin, Michael Elliott; Han, Jung; ...

2015-05-15

Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. Furthermore, this model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. We found that the model provides a route to optimize masks andmore » processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.« less

Lattice Boltzmann Modeling of Complex Flows for Engineering Applications

NASA Astrophysics Data System (ADS)

Montessori, Andrea; Falcucci, Giacomo

2018-01-01

Nature continuously presents a huge number of complex and multiscale phenomena, which in many cases, involve the presence of one or more fluids flowing, merging and evolving around us. Since the very first years of the third millennium, the Lattice Boltzmann method (LB) has seen an exponential growth of applications, especially in the fields connected with the simulation of complex and soft matter flows. LB, in fact, has shown a remarkable versatility in different fields of applications from nanoactive materials, free surface flows, and multiphase and reactive flows to the simulation of the processes inside engines and fluid machinery. In this book, the authors present the most recent advances of the application of the LB to complex flow phenomena of scientific and technical interest with focus on the multiscale modeling of heterogeneous catalysis within nano-porous media and multiphase, multicomponent flows.

Review of the synergies between computational modeling and experimental characterization of materials across length scales

DOE PAGES

Dingreville, Rémi; Karnesky, Richard A.; Puel, Guillaume; ...

2015-11-16

With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends in which predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure–property relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanicsmore » community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to “simply” support experimental work. This is illustrated by examples from several application areas on structural materials. In conclusion this manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.« less

An in silico framework to analyze the anisotropic shear wave mechanics in cardiac shear wave elastography

NASA Astrophysics Data System (ADS)

Caenen, Annette; Pernot, Mathieu; Peirlinck, Mathias; Mertens, Luc; Swillens, Abigail; Segers, Patrick

2018-04-01

Shear wave elastography (SWE) is a potential tool to non-invasively assess cardiac muscle stiffness. This study focused on the effect of the orthotropic material properties and mechanical loading on the performance of cardiac SWE, as it is known that these factors contribute to complex 3D anisotropic shear wave propagation. To investigate the specific impact of these complexities, we constructed a finite element model with an orthotropic material law subjected to different uniaxial stretches to simulate SWE in the stressed cardiac wall. Group and phase speed were analyzed in function of tissue thickness and virtual probe rotation angle. Tissue stretching increased the group and phase speed of the simulated shear wave, especially in the direction of the muscle fiber. As the model provided access to the true fiber orientation and material properties, we assessed the accuracy of two fiber orientation extraction methods based on SWE. We found a higher accuracy (but lower robustness) when extracting fiber orientations based on the location of maximal shear wave speed instead of the angle of the major axis of the ellipsoidal group speed surface. Both methods had a comparable performance for the center region of the cardiac wall, and performed less well towards the edges. Lastly, we also assessed the (theoretical) impact of pathology on shear wave physics and characterization in the model. It was found that SWE was able to detect changes in fiber orientation and material characteristics, potentially associated with cardiac pathologies such as myocardial fibrosis. Furthermore, the model showed clearly altered shear wave patterns for the fibrotic myocardium compared to the healthy myocardium, which forms an initial but promising outcome of this modeling study.

FEA Simulation of Free-Bending - a Preforming Step in the Hydroforming Process Chain

NASA Astrophysics Data System (ADS)

Beulich, N.; Craighero, P.; Volk, W.

2017-09-01

High-strength steel and aluminum alloys are essential for developing innovative, lightly-weighted space frame concepts. The intended design is built from car body parts with high geometrical complexity and reduced material-thickness. Over the past few years, many complex car body parts have been produced using hydroforming. To increase the accuracy of hydroforming in relation to prospective car concepts, the virtual manufacturing of forming becomes more important. As a part of process digitalization, it is necessary to develop a simulation model for the hydroforming process chain. The preforming of longitudinal welded tubes is therefore implemented by the use of three-dimensional free-bending. This technique is able to reproduce complex deflection curves in combination with innovative low-thickness material design for hydroforming processes. As a first step to the complete process simulation, the content of this paper deals with the development of a finite element simulation model for the free-bending process with 6 degrees of freedom. A mandrel built from spherical segments connected by a steel rope is located inside of the tube to prevent geometrical instability. Critical parameters for the result of the bending process are therefore evaluated and optimized. The simulation model is verified by surface measurements of a two-dimensional bending test.

[On health regulation of synthetic detergents].

PubMed

Frolova, A D; Sidorin, G I; Lukovnikova, L V; Skhodkina, N I; D'iakova, L I; Shaposhnikova, E S

1999-01-01

The authors present materials on hygienic regulation of such synthetic detergents as "Losk", "Dixan" in air of workplace and populated area, demonstrate results concerning evaluation of "Losk" effects. Discussion covers ways to evaluate chemical load caused by simultaneous emission of synthetic detergents from various environmental objects. For testing reliability of hygienic regulation for complex emission exemplified by "Losk", the authors suggest a model for express evaluation of complex exposure to chemicals.

Unification of color postprocessing techniques for 3-dimensional computational mechanics

NASA Technical Reports Server (NTRS)

Bailey, Bruce Charles

1985-01-01

To facilitate the understanding of complex three-dimensional numerical models, advanced interactive color postprocessing techniques are introduced. These techniques are sufficiently flexible so that postprocessing difficulties arising from model size, geometric complexity, response variation, and analysis type can be adequately overcome. Finite element, finite difference, and boundary element models may be evaluated with the prototype postprocessor. Elements may be removed from parent models to be studied as independent subobjects. Discontinuous responses may be contoured including responses which become singular, and nonlinear color scales may be input by the user for the enhancement of the contouring operation. Hit testing can be performed to extract precise geometric, response, mesh, or material information from the database. In addition, stress intensity factors may be contoured along the crack front of a fracture model. Stepwise analyses can be studied, and the user can recontour responses repeatedly, as if he were paging through the response sets. As a system, these tools allow effective interpretation of complex analysis results.

Nanomechanics of silk: the fundamentals of a strong, tough and versatile material

NASA Astrophysics Data System (ADS)

Su, Isabelle; Buehler, Markus J.

2016-07-01

Spider silk is a remarkable material that provides a template for upscaling molecular properties to the macroscale. In this article we review fundamental aspects of the mechanisms behind these behaviors, discuss the molecular makeup, chemical designs, and how these integrate in a complex arrangement to form webs, cocoons and other material architectures. Moreover, this review paper explores the unique ability of silk to tolerate various kinds of defects, in a way enabling this material platform to serve as one of the most resilient materials in nature. We conclude the discussion with a summary of key scaling laws, an attempt model and define hierarchical length-scales, and the translation to synthetic materials.

Nanomechanics of silk: the fundamentals of a strong, tough and versatile material.

PubMed

Su, Isabelle; Buehler, Markus J

2016-07-29

Spider silk is a remarkable material that provides a template for upscaling molecular properties to the macroscale. In this article we review fundamental aspects of the mechanisms behind these behaviors, discuss the molecular makeup, chemical designs, and how these integrate in a complex arrangement to form webs, cocoons and other material architectures. Moreover, this review paper explores the unique ability of silk to tolerate various kinds of defects, in a way enabling this material platform to serve as one of the most resilient materials in nature. We conclude the discussion with a summary of key scaling laws, an attempt model and define hierarchical length-scales, and the translation to synthetic materials.

Characterization of craniofacial sutures using the finite element method.

PubMed

Maloul, Asmaa; Fialkov, Jeffrey; Wagner, Diane; Whyne, Cari M

2014-01-03

Characterizing the biomechanical behavior of sutures in the human craniofacial skeleton (CFS) is essential to understand the global impact of these articulations on load transmission, but is challenging due to the complexity of their interdigitated morphology, the multidirectional loading they are exposed to and the lack of well-defined suture material properties. This study aimed to quantify the impact of morphological features, direction of loading and suture material properties on the mechanical behavior of sutures and surrounding bone in the CFS. Thirty-six idealized finite element (FE) models were developed. One additional specimen-specific FE model was developed based on the morphology obtained from a µCT scan to represent the morphological complexity inherent in CFS sutures. Outcome variables of strain energy (SE) and von Mises stress (σvm) were evaluated to characterize the sutures' biomechanical behavior. Loading direction was found to impact the relationship between SE and interdigitation index and yielded varied patterns of σvm in both the suture and surrounding bone. Adding bone connectivity reduced suture strain energy and altered the σvm distribution. Incorporating transversely isotropic material properties was found to reduce SE, but had little impact on stress patterns. High-resolution µCT scanning of the suture revealed a complex morphology with areas of high and low interdigitations. The specimen specific suture model results were reflective of SE absorption and σvm distribution patterns consistent with the simplified FE results. Suture mechanical behavior is impacted by morphologic factors (interdigitation and connectivity), which may be optimized for regional loading within the CFS. © 2013 Elsevier Ltd. All rights reserved.

Stochastic tools hidden behind the empirical dielectric relaxation laws

NASA Astrophysics Data System (ADS)

Stanislavsky, Aleksander; Weron, Karina

2017-03-01

The paper is devoted to recent advances in stochastic modeling of anomalous kinetic processes observed in dielectric materials which are prominent examples of disordered (complex) systems. Theoretical studies of dynamical properties of ‘structures with variations’ (Goldenfield and Kadanoff 1999 Science 284 87-9) require application of such mathematical tools—by means of which their random nature can be analyzed and, independently of the details distinguishing various systems (dipolar materials, glasses, semiconductors, liquid crystals, polymers, etc), the empirical universal kinetic patterns can be derived. We begin with a brief survey of the historical background of the dielectric relaxation study. After a short outline of the theoretical ideas providing the random tools applicable to modeling of relaxation phenomena, we present probabilistic implications for the study of the relaxation-rate distribution models. In the framework of the probability distribution of relaxation rates we consider description of complex systems, in which relaxing entities form random clusters interacting with each other and single entities. Then we focus on stochastic mechanisms of the relaxation phenomenon. We discuss the diffusion approach and its usefulness for understanding of anomalous dynamics of relaxing systems. We also discuss extensions of the diffusive approach to systems under tempered random processes. Useful relationships among different stochastic approaches to the anomalous dynamics of complex systems allow us to get a fresh look at this subject. The paper closes with a final discussion on achievements of stochastic tools describing the anomalous time evolution of complex systems.

A model of the atmospheric metal deposition by cosmic dust particles

NASA Astrophysics Data System (ADS)

McNeil, W. J.

1993-11-01

We have developed a model of the deposition of meteoric metals in Earth's atmosphere. The model takes as input the total mass influx of material to the Earth and calculates the deposition rate at all altitudes through solution of the drag and subliminal equations in a Monte Carlo-type computation. The diffusion equation is then solved to give steady state concentration of complexes of specific metal species and kinetics are added to calculate the concentration of individual complexes. Concentrating on sodium, we calculate the Na(D) nightglow predicted by the model, and by introduction of seasonal variations in lower tropospheric ozone based on experimental results, we are able to duplicate the seasonal variation of mid-latitude nightglow data.

Spectrum simulation in DTSA-II.

PubMed

Ritchie, Nicholas W M

2009-10-01

Spectrum simulation is a useful practical and pedagogical tool. Particularly with complex samples or trace constituents, a simulation can help to understand the limits of the technique and the instrument parameters for the optimal measurement. DTSA-II, software for electron probe microanalysis, provides both easy to use and flexible tools for simulating common and less common sample geometries and materials. Analytical models based on (rhoz) curves provide quick simulations of simple samples. Monte Carlo models based on electron and X-ray transport provide more sophisticated models of arbitrarily complex samples. DTSA-II provides a broad range of simulation tools in a framework with many different interchangeable physical models. In addition, DTSA-II provides tools for visualizing, comparing, manipulating, and quantifying simulated and measured spectra.

Optical Computing Based on Neuronal Models

DTIC Science & Technology

1988-05-01

walking, and cognition are far too complex for existing sequential digital computers. Therefore new architectures, hardware, and algorithms modeled...collective behavior, and iterative processing into optical processing and artificial neurodynamical systems. Another intriguing promise of neural nets is...with architectures, implementations, and programming; and material research s -7- called for. Our future research in neurodynamics will continue to

Using Response Surface Methods to Correlate the Modal Test of an Inflatable Test Article

NASA Technical Reports Server (NTRS)

Gupta, Anju

2013-01-01

This paper presents a practical application of response surface methods (RSM) to correlate a finite element model of a structural modal test. The test article is a quasi-cylindrical inflatable structure which primarily consists of a fabric weave, with an internal bladder and metallic bulkheads on either end. To mitigate model size, the fabric weave was simplified by representing it with shell elements. The task at hand is to represent the material behavior of the weave. The success of the model correlation is measured by comparing the four major modal frequencies of the analysis model to the four major modal frequencies of the test article. Given that only individual strap material properties were provided and material properties of the overall weave were not available, defining the material properties of the finite element model became very complex. First it was necessary to determine which material properties (modulus of elasticity in the hoop and longitudinal directions, shear modulus, Poisson's ratio, etc.) affected the modal frequencies. Then a Latin Hypercube of the parameter space was created to form an efficiently distributed finite case set. Each case was then analyzed with the results input into RSM. In the resulting response surface it was possible to see how each material parameter affected the modal frequencies of the analysis model. If the modal frequencies of the analysis model and its corresponding parameters match the test with acceptable accuracy, it can be said that the model correlation is successful.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aagesen, Larry K.; Coltrin, Michael Elliott; Han, Jung

Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. Furthermore, this model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. We found that the model provides a route to optimize masks andmore » processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.« less

Two phase modeling of the influence of plastic strain on the magnetic and magnetostrictive behaviors of ferromagnetic materials

NASA Astrophysics Data System (ADS)

Hubert, Olivier; Lazreg, Said

2017-02-01

A growing interest of automotive industry in the use of high performance steels is observed. These materials are obtained thanks to complex manufacturing processes whose parameters fluctuations lead to strong variations of microstructure and mechanical properties. The on-line magnetic non-destructive monitoring is a relevant response to this problem but it requires fast models sensitive to different parameters of the forming process. The plastic deformation is one of these important parameters. Indeed, ferromagnetic materials are known to be sensitive to stress application and especially to plastic strains. In this paper, a macroscopic approach using the kinematic hardening is proposed to model this behavior, considering a plastic strained material as a two phase system. Relationship between kinematic hardening and residual stress is defined in this framework. Since stress fields are multiaxial, an uniaxial equivalent stress is calculated and introduced inside the so-called magneto-mechanical multidomain modeling to represent the effect of plastic strain. The modeling approach is complemented by many experiments involving magnetic and magnetostrictive measurements. They are carried out with or without applied stress, using a dual-phase steel deformed at different levels. The main interest of this material is that the mechanically hard phase, soft phase and the kinematic hardening can be clearly identified thanks to simple experiments. It is shown how this model can be extended to single phase materials.

A theoretical study on the mechanistic highlights behind the Brønsted-acid dependent mer-fac isomerization of homoleptic carbenic iridium complexes for PhOLEDs.

PubMed

Setzer, Tobias; Lennartz, Christian; Dreuw, Andreas

2017-06-06

Recently, a successful Brønsted-acid mediated geometric isomerization of the meridional homoleptic carbenic iridium(iii) complexes tris-(N-phenyl,N-methyl-benzimidazol-2-yl)iridium(iii) (1) and tris-(N-phenyl,N-benzyl-benzimidazol-2-yl)iridium(iii) (2) into their facial form has been reported. In the present work the pronounced acid-dependency of this particular isomerization procedure is revisited and additional mechanistic pathways are taken into account. Moreover, the acid-induced material decomposition is addressed. All calculations are carried out using density functional theory (DFT) while the environmental effects in solution are accounted for by the COSMO-RS model. The simulated results clearly reveal the outstanding importance of the complex interplay between acid strength, coordinating power of the corresponding base and the steric influence of the ligand system in contrast to the plain calculation of minimum energy pathways for selected complexes. Eventually, general rules to enhance the material-specific reaction yields are provided.

Chemistry Notes.

ERIC Educational Resources Information Center

School Science Review, 1982

1982-01-01

Presents laboratory procedures, classroom materials/activities, and demonstrations, including: vapor pressure of liquid mixtures and Raoult's law; preparation/analysis of transition metal complexes of ethylammonium chloride; atomic structure display using a ZX81 (includes complete program listing); "pop-up" models of molecules and ions;…

Realistic micromechanical modeling and simulation of two-phase heterogeneous materials

NASA Astrophysics Data System (ADS)

Sreeranganathan, Arun

This dissertation research focuses on micromechanical modeling and simulations of two-phase heterogeneous materials exhibiting anisotropic and non-uniform microstructures with long-range spatial correlations. Completed work involves development of methodologies for realistic micromechanical analyses of materials using a combination of stereological techniques, two- and three-dimensional digital image processing, and finite element based modeling tools. The methodologies are developed via its applications to two technologically important material systems, namely, discontinuously reinforced aluminum composites containing silicon carbide particles as reinforcement, and boron modified titanium alloys containing in situ formed titanium boride whiskers. Microstructural attributes such as the shape, size, volume fraction, and spatial distribution of the reinforcement phase in these materials were incorporated in the models without any simplifying assumptions. Instrumented indentation was used to determine the constitutive properties of individual microstructural phases. Micromechanical analyses were performed using realistic 2D and 3D models and the results were compared with experimental data. Results indicated that 2D models fail to capture the deformation behavior of these materials and 3D analyses are required for realistic simulations. The effect of clustering of silicon carbide particles and associated porosity on the mechanical response of discontinuously reinforced aluminum composites was investigated using 3D models. Parametric studies were carried out using computer simulated microstructures incorporating realistic microstructural attributes. The intrinsic merit of this research is the development and integration of the required enabling techniques and methodologies for representation, modeling, and simulations of complex geometry of microstructures in two- and three-dimensional space facilitating better understanding of the effects of microstructural geometry on the mechanical behavior of materials.

Stress and Strain in Silicon Electrode Models

DOE PAGES

Higa, Kenneth; Srinivasan, Venkat

2015-03-24

While the high capacity of silicon makes it an attractive negative electrode for Li-ion batteries, the associated large volume change results in fracture and capacity fade. Composite electrodes incorporating silicon have additional complexity, as active material is attached to surrounding material which must likewise experience significant volume change. In this paper, a finite-deformation model is used to explore, for the first time, mechanical interactions between a silicon particle undergoing lithium insertion, and attached binder material. Simulations employ an axisymmetric model system in which solutions vary in two spatial directions and shear stresses develop at interfaces between materials. The mechanical responsemore » of the amorphous active material is dependent on lithium concentration, and an equation of state incorporating reported volume expansion data is used. Simulations explore the influence of active material size and binder stiffness, and suggest delamination as an additional mode of material damage. Computed strain energies and von Mises equivalent stresses are in physically-relevant ranges, comparable to reported yield stresses and adhesion energies, and predicted trends are largely consistent with reported experimental results. It is hoped that insights from this work will support the design of more robust silicon composite electrodes.« less

GPU-accelerated depth map generation for X-ray simulations of complex CAD geometries

NASA Astrophysics Data System (ADS)

Grandin, Robert J.; Young, Gavin; Holland, Stephen D.; Krishnamurthy, Adarsh

2018-04-01

Interactive x-ray simulations of complex computer-aided design (CAD) models can provide valuable insights for better interpretation of the defect signatures such as porosity from x-ray CT images. Generating the depth map along a particular direction for the given CAD geometry is the most compute-intensive step in x-ray simulations. We have developed a GPU-accelerated method for real-time generation of depth maps of complex CAD geometries. We preprocess complex components designed using commercial CAD systems using a custom CAD module and convert them into a fine user-defined surface tessellation. Our CAD module can be used by different simulators as well as handle complex geometries, including those that arise from complex castings and composite structures. We then make use of a parallel algorithm that runs on a graphics processing unit (GPU) to convert the finely-tessellated CAD model to a voxelized representation. The voxelized representation can enable heterogeneous modeling of the volume enclosed by the CAD model by assigning heterogeneous material properties in specific regions. The depth maps are generated from this voxelized representation with the help of a GPU-accelerated ray-casting algorithm. The GPU-accelerated ray-casting method enables interactive (> 60 frames-per-second) generation of the depth maps of complex CAD geometries. This enables arbitrarily rotation and slicing of the CAD model, leading to better interpretation of the x-ray images by the user. In addition, the depth maps can be used to aid directly in CT reconstruction algorithms.

Noise Modeling From Conductive Shields Using Kirchhoff Equations.

PubMed

Sandin, Henrik J; Volegov, Petr L; Espy, Michelle A; Matlashov, Andrei N; Savukov, Igor M; Schultz, Larry J

2010-10-09

Progress in the development of high-sensitivity magnetic-field measurements has stimulated interest in understanding the magnetic noise of conductive materials, especially of magnetic shields based on high-permeability materials and/or high-conductivity materials. For example, SQUIDs and atomic magnetometers have been used in many experiments with mu-metal shields, and additionally SQUID systems frequently have radio frequency shielding based on thin conductive materials. Typical existing approaches to modeling noise only work with simple shield and sensor geometries while common experimental setups today consist of multiple sensor systems with complex shield geometries. With complex sensor arrays used in, for example, MEG and Ultra Low Field MRI studies, knowledge of the noise correlation between sensors is as important as knowledge of the noise itself. This is crucial for incorporating efficient noise cancelation schemes for the system. We developed an approach that allows us to calculate the Johnson noise for arbitrary shaped shields and multiple sensor systems. The approach is efficient enough to be able to run on a single PC system and return results on a minute scale. With a multiple sensor system our approach calculates not only the noise for each sensor but also the noise correlation matrix between sensors. Here we will show how the algorithm can be implemented.

A hybrid approach to determining cornea mechanical properties in vivo using a combination of nano-indentation and inverse finite element analysis.

PubMed

Abyaneh, M H; Wildman, R D; Ashcroft, I A; Ruiz, P D

2013-11-01

An analysis of the material properties of porcine corneas has been performed. A simple stress relaxation test was performed to determine the viscoelastic properties and a rheological model was built based on the Generalized Maxwell (GM) approach. A validation experiment using nano-indentation showed that an isotropic GM model was insufficient for describing the corneal material behaviour when exposed to a complex stress state. A new technique was proposed for determining the properties, using a combination of nano-indentation experiment, an isotropic and orthotropic GM model and inverse finite element method. The good agreement using this method suggests that this is a promising technique for measuring material properties in vivo and further work should focus on the reliability of the approach in practice. © 2013 Elsevier Ltd. All rights reserved.

Uranium adsorption on weathered schist - Intercomparison of modeling approaches

USGS Publications Warehouse

Payne, T.E.; Davis, J.A.; Ochs, M.; Olin, M.; Tweed, C.J.

2004-01-01

Experimental data for uranium adsorption on a complex weathered rock were simulated by twelve modelling teams from eight countries using surface complexation (SC) models. This intercomparison was part of an international project to evaluate the present capabilities and limitations of SC models in representing sorption by geologic materials. The models were assessed in terms of their predictive ability, data requirements, number of optimised parameters, ability to simulate diverse chemical conditions and transferability to other substrates. A particular aim was to compare the generalised composite (GC) and component additivity (CA) approaches for modelling sorption by complex substrates. Both types of SC models showed a promising capability to simulate sorption data obtained across a range of chemical conditions. However, the models incorporated a wide variety of assumptions, particularly in terms of input parameters such as site densities and surface site types. Furthermore, the methods used to extrapolate the model simulations to different weathered rock samples collected at the same field site tended to be unsatisfactory. The outcome of this modelling exercise provides an overview of the present status of adsorption modelling in the context of radionuclide migration as practised in a number of countries worldwide.

Materials-by-design: computation, synthesis, and characterization from atoms to structures

NASA Astrophysics Data System (ADS)

Yeo, Jingjie; Jung, Gang Seob; Martín-Martínez, Francisco J.; Ling, Shengjie; Gu, Grace X.; Qin, Zhao; Buehler, Markus J.

2018-05-01

In the 50 years that succeeded Richard Feynman’s exposition of the idea that there is ‘plenty of room at the bottom’ for manipulating individual atoms for the synthesis and manufacturing processing of materials, the materials-by-design paradigm is being developed gradually through synergistic integration of experimental material synthesis and characterization with predictive computational modeling and optimization. This paper reviews how this paradigm creates the possibility to develop materials according to specific, rational designs from the molecular to the macroscopic scale. We discuss promising techniques in experimental small-scale material synthesis and large-scale fabrication methods to manipulate atomistic or macroscale structures, which can be designed by computational modeling. These include recombinant protein technology to produce peptides and proteins with tailored sequences encoded by recombinant DNA, self-assembly processes induced by conformational transition of proteins, additive manufacturing for designing complex structures, and qualitative and quantitative characterization of materials at different length scales. We describe important material characterization techniques using numerous methods of spectroscopy and microscopy. We detail numerous multi-scale computational modeling techniques that complements these experimental techniques: DFT at the atomistic scale; fully atomistic and coarse-grain molecular dynamics at the molecular to mesoscale; continuum modeling at the macroscale. Additionally, we present case studies that utilize experimental and computational approaches in an integrated manner to broaden our understanding of the properties of two-dimensional materials and materials based on silk and silk-elastin-like proteins.

Models for forecasting energy use in the US farm sector

NASA Astrophysics Data System (ADS)

Christensen, L. R.

1981-07-01

Econometric models were developed and estimated for the purpose of forecasting electricity and petroleum demand in US agriculture. A structural approach is pursued which takes account of the fact that the quantity demanded of any one input is a decision made in conjunction with other input decisions. Three different functional forms of varying degrees of complexity are specified for the structural cost function, which describes the cost of production as a function of the level of output and factor prices. Demand for materials (all purchased inputs) is derived from these models. A separate model which break this demand up into demand for the four components of materials is used to produce forecasts of electricity and petroleum is a stepwise manner.

Methodology for designing and manufacturing complex biologically inspired soft robotic fluidic actuators: prosthetic hand case study.

PubMed

Thompson-Bean, E; Das, R; McDaid, A

2016-10-31

We present a novel methodology for the design and manufacture of complex biologically inspired soft robotic fluidic actuators. The methodology is applied to the design and manufacture of a prosthetic for the hand. Real human hands are scanned to produce a 3D model of a finger, and pneumatic networks are implemented within it to produce a biomimetic bending motion. The finger is then partitioned into material sections, and a genetic algorithm based optimization, using finite element analysis, is employed to discover the optimal material for each section. This is based on two biomimetic performance criteria. Two sets of optimizations using two material sets are performed. Promising optimized material arrangements are fabricated using two techniques to validate the optimization routine, and the fabricated and simulated results are compared. We find that the optimization is successful in producing biomimetic soft robotic fingers and that fabrication of the fingers is possible. Limitations and paths for development are discussed. This methodology can be applied for other fluidic soft robotic devices.

Enhanced cellular transport and drug targeting using dendritic nanostructures

NASA Astrophysics Data System (ADS)

Kannan, R. M.; Kolhe, Parag; Kannan, Sujatha; Lieh-Lai, Mary

2003-03-01

Dendrimers and hyperbranched polymers possess highly branched architectures, with a large number of controllable, tailorable, peripheral' functionalities. Since the surface chemistry of these materials can be modified with relative ease, these materials have tremendous potential in targeted drug delivery. The large density of end groups can also be tailored to create enhanced affinity to targeted cells, and can also encapsulate drugs and deliver them in a controlled manner. We are developing tailor-modified dendritic systems for drug delivery. Synthesis, drug/ligand conjugation, in vitro cellular and in vivo drug delivery, and the targeting efficiency to the cell are being studied systematically using a wide variety of experimental tools. Results on PAMAM dendrimers and polyol hyperbranched polymers suggest that: (1) These materials complex/encapsulate a large number of drug molecules and release them at tailorable rates; (2) The drug-dendrimer complex is transported very rapidly through a A549 lung epithelial cancel cell line, compared to free drug, perhaps by endocytosis. The ability of the drug-dendrimer-ligand complexes to target specific asthma and cancer cells is currently being explored using in vitro and in vivo animal models.

Analysis of biosurfaces by neutron reflectometry: From simple to complex interfaces

DOE PAGES

Junghans, Ann; Watkins, Erik B.; Barker, Robert D.; ...

2015-03-16

Because of its high sensitivity for light elements and the scattering contrast manipulation via isotopic substitutions, neutron reflectometry (NR) is an excellent tool for studying the structure of soft-condensed material. These materials include model biophysical systems as well as in situ living tissue at the solid–liquid interface. The penetrability of neutrons makes NR suitable for probing thin films with thicknesses of 5–5000 Å at various buried, for example, solid–liquid, interfaces [J. Daillant and A. Gibaud, Lect. Notes Phys. 770, 133 (2009); G. Fragneto-Cusani, J. Phys.: Condens. Matter 13, 4973 (2001); J. Penfold, Curr. Opin. Colloid Interface Sci. 7, 139 (2002)].more » Over the past two decades, NR has evolved to become a key tool in the characterization of biological and biomimetic thin films. Highlighted In the current report are some of the authors' recent accomplishments in utilizing NR to study highly complex systems, including in-situ experiments. Such studies will result in a much better understanding of complex biological problems, have significant medical impact by suggesting innovative treatment, and advance the development of highly functionalized biomimetic materials.« less

Metal-induced gap states in ferroelectric capacitors and its relationship with complex band structures

NASA Astrophysics Data System (ADS)

Junquera, Javier; Aguado-Puente, Pablo

2013-03-01

At metal-isulator interfaces, the metallic wave functions with an energy eigenvalue within the band gap decay exponentially inside the dielectric (metal-induced gap states, MIGS). These MIGS can be actually regarded as Bloch functions with an associated complex wave vector. Usually only real values of the wave vectors are discussed in text books, since infinite periodicity is assumed and, in that situation, wave functions growing exponentially in any direction would not be physically valid. However, localized wave functions with an exponential decay are indeed perfectly valid solution of the Schrodinger equation in the presence of defects, surfaces or interfaces. For this reason, properties of MIGS have been typically discussed in terms of the complex band structure of bulk materials. The probable dependence on the interface particulars has been rarely taken into account explicitly due to the difficulties to include them into the model or simulations. We aim to characterize from first-principles simulations the MIGS in realistic ferroelectric capacitors and their connection with the complex band structure of the ferroelectric material. We emphasize the influence of the real interface beyond the complex band structure of bulk materials. Financial support provided by MICINN Grant FIS2009-12721-C04-02, and by the European Union Grant No. CP-FP 228989-2 ``OxIDes''. Computer resources provided by the RES.

Impact Testing of Aluminum 2024 and Titanium 6Al-4V for Material Model Development

NASA Technical Reports Server (NTRS)

Pereira, J. Michael; Revilock, Duane M.; Lerch, Bradley A.; Ruggeri, Charles R.

2013-01-01

One of the difficulties with developing and verifying accurate impact models is that parameters such as high strain rate material properties, failure modes, static properties, and impact test measurements are often obtained from a variety of different sources using different materials, with little control over consistency among the different sources. In addition there is often a lack of quantitative measurements in impact tests to which the models can be compared. To alleviate some of these problems, a project is underway to develop a consistent set of material property, impact test data and failure analysis for a variety of aircraft materials that can be used to develop improved impact failure and deformation models. This project is jointly funded by the NASA Glenn Research Center and the FAA William J. Hughes Technical Center. Unique features of this set of data are that all material property data and impact test data are obtained using identical material, the test methods and procedures are extensively documented and all of the raw data is available. Four parallel efforts are currently underway: Measurement of material deformation and failure response over a wide range of strain rates and temperatures and failure analysis of material property specimens and impact test articles conducted by The Ohio State University; development of improved numerical modeling techniques for deformation and failure conducted by The George Washington University; impact testing of flat panels and substructures conducted by NASA Glenn Research Center. This report describes impact testing which has been done on aluminum (Al) 2024 and titanium (Ti) 6Al-4vanadium (V) sheet and plate samples of different thicknesses and with different types of projectiles, one a regular cylinder and one with a more complex geometry incorporating features representative of a jet engine fan blade. Data from this testing will be used in validating material models developed under this program. The material tests and the material models developed in this program will be published in separate reports.

High frequency material issues in scattering of sound by objects in water

NASA Astrophysics Data System (ADS)

Dudley, Christopher

Ray theoretic models were shown to predict scattering enhancements from laboratory scale cylindrical targets in water. Synthetic aperture sonar and acoustical holographic images were constructed from bistatic scattering. Targets of increasing complexity from material properties were investigated. Models range from simple ray optic style to corrections for transversely isotropic materials. To correctly model the complexity of anisotropic material such as fiberglass, the five independent elastic constants and the density were measured. In all of the cylindrical shells and solid targets, enhancements are observable for ka values ranging from 9 to 40 where k is the wavenumber and a is the cylinder radius. The simpler targets consist of a low sound speed fluid within a thin plastic or fiberglass shell (11 < ka < 40). Shells were taken to be sufficiently thin so that the shell dynamics could be neglected in the models. The fluid has a density near that of water with a sound speed less than water. It is straightforward to construct the location and length of bright features for the fluid filled shells. Solid finite cylinders of polystyrene (9 < ka < 23) and fiberglass (ka = 17 and 22) were found to have more structure in echoes than the fluid filled shells. Bright image features existed from longitudinal as well as shear wave propagation within the polystyrene. A model including shear and longitudinal wave components showed good agrement with experiments with respect to timing and length of features for RexoliteRTM. Fiberglass is the most complex due to the anisotropic symmetry of the material. The slowness matrix allowed for modeling of timing aspects of the solid fiberglass cylinder. For a flat polystyrene half-space there is predicted to be a prominent enhancement of the acoustic reflection for an angle of incidence near 40°. Measurements showed the existence of a related peak in the reflection from solid Rexolite cylinders with ka near 9. Related peaks in the reflection from coated cylinders were observed. The properties of sound transmitted by a stainless steel plate in water was investigated. The relevant S2b leaky Lamb waves have been previously demonstrated on spherical shells [Kaduchak et al., J. Acoust. Soc. Am. 96, 3704 (1994)]. Directional properties of guided waves excited on a stainless steel plate in water were observed. Guided waves could be excited on the plate having group and phase velocities oppositely directed and such waves could profoundly influence the transmission of sound.

Analysis of an operator-differential model for magnetostrictive energy harvesting

NASA Astrophysics Data System (ADS)

Davino, D.; Krejčí, P.; Pimenov, A.; Rachinskii, D.; Visone, C.

2016-10-01

We present a model of, and analysis of an optimization problem for, a magnetostrictive harvesting device which converts mechanical energy of the repetitive process such as vibrations of the smart material to electrical energy that is then supplied to an electric load. The model combines a lumped differential equation for a simple electronic circuit with an operator model for the complex constitutive law of the magnetostrictive material. The operator based on the formalism of the phenomenological Preisach model describes nonlinear saturation effects and hysteresis losses typical of magnetostrictive materials in a thermodynamically consistent fashion. We prove well-posedness of the full operator-differential system and establish global asymptotic stability of the periodic regime under periodic mechanical forcing that represents mechanical vibrations due to varying environmental conditions. Then we show the existence of an optimal solution for the problem of maximization of the output power with respect to a set of controllable parameters (for the periodically forced system). Analytical results are illustrated with numerical examples of an optimal solution.

Combining density functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure of metastable materials: the case of metakaolin.

PubMed

White, Claire E; Provis, John L; Proffen, Thomas; Riley, Daniel P; van Deventer, Jannie S J

2010-04-07

Understanding the atomic structure of complex metastable (including glassy) materials is of great importance in research and industry, however, such materials resist solution by most standard techniques. Here, a novel technique combining thermodynamics and local structure is presented to solve the structure of the metastable aluminosilicate material metakaolin (calcined kaolinite) without the use of chemical constraints. The structure is elucidated by iterating between least-squares real-space refinement using neutron pair distribution function data, and geometry optimisation using density functional modelling. The resulting structural representation is both energetically feasible and in excellent agreement with experimental data. This accurate structural representation of metakaolin provides new insight into the local environment of the aluminium atoms, with evidence of the existence of tri-coordinated aluminium. By the availability of this detailed chemically feasible atomic description, without the need to artificially impose constraints during the refinement process, there exists the opportunity to tailor chemical and mechanical processes involving metakaolin and other complex metastable materials at the atomic level to obtain optimal performance at the macro-scale.

Explicit parametric solutions of lattice structures with proper generalized decomposition (PGD) - Applications to the design of 3D-printed architectured materials

NASA Astrophysics Data System (ADS)

Sibileau, Alberto; Auricchio, Ferdinando; Morganti, Simone; Díez, Pedro

2018-01-01

Architectured materials (or metamaterials) are constituted by a unit-cell with a complex structural design repeated periodically forming a bulk material with emergent mechanical properties. One may obtain specific macro-scale (or bulk) properties in the resulting architectured material by properly designing the unit-cell. Typically, this is stated as an optimal design problem in which the parameters describing the shape and mechanical properties of the unit-cell are selected in order to produce the desired bulk characteristics. This is especially pertinent due to the ease manufacturing of these complex structures with 3D printers. The proper generalized decomposition provides explicit parametic solutions of parametric PDEs. Here, the same ideas are used to obtain parametric solutions of the algebraic equations arising from lattice structural models. Once the explicit parametric solution is available, the optimal design problem is a simple post-process. The same strategy is applied in the numerical illustrations, first to a unit-cell (and then homogenized with periodicity conditions), and in a second phase to the complete structure of a lattice material specimen.

A model for complex flows of soft glassy materials with application to flows through fixed fiber beds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarkar, Arijit; Koch, Donald L., E-mail: dlk15@cornell.edu

2015-11-15

The soft glassy rheology (SGR) model has successfully described the time dependent simple shear rheology of a broad class of complex fluids including foams, concentrated emulsions, colloidal glasses, and solvent-free nanoparticle-organic hybrid materials (NOHMs). The model considers a distribution of mesoscopic fluid elements that hop from trap to trap at a rate which is enhanced by the work done to strain the fluid element. While an SGR fluid has a broad exponential distribution of trap energies, the rheology of NOHMs is better described by a narrower energy distribution and we consider both types of trap energy distributions in this study.more » We introduce a tensorial version of these models with a hopping rate that depends on the orientation of the element relative to the mean stress field, allowing a range of relative strengths of the extensional and simple shear responses of the fluid. As an application of these models we consider the flow of a soft glassy material through a dilute fixed bed of fibers. The dilute fixed bed exhibits a range of local linear flows which alternate in a chaotic manner with time in a Lagrangian reference frame. It is amenable to an analytical treatment and has been used to characterize the strong flow response of many complex fluids including fiber suspensions, dilute polymer solutions and emulsions. We show that the accumulated strain in the fluid elements has an abrupt nonlinear growth at a Deborah number of order one in a manner similar to that observed for polymer solutions. The exponential dependence of the hopping rate on strain leads to a fluid element deformation that grows logarithmically with Deborah number at high Deborah numbers. SGR fluids having a broad range of trap energies flowing through fixed beds can exhibit a range of rheological behaviors at small Deborah numbers ranging from a yield stress, to a power law response and finally to Newtonian behavior.« less

Modeling the Provenance of Crater Ejecta

NASA Astrophysics Data System (ADS)

Huang, Ya-Huei; Minton, David A.

2014-11-01

The cratering history of the Moon provides a way to study the violent early history of our early solar system. Nevertheless, we are still limited in our ability to interpret the lunar cratering history because the complex process of generation and subsequent transportation and destruction of impact melt products is relatively poorly understood. Here we describe a preliminary model for the transport of datable impact melt products by craters over Gy timescales on the lunar surface. We use a numerical model based on the Maxwell Z-model to model the exhumation and transport of ejecta material from within the excavation flow of a transient crater. We describe our algorithm for rapidly estimating the provenance of ejecta material for use in a Monte Carlo cratering code capable of simulating lunar cratering over Gy timescales.

Constitutive equations for the cyclic behaviour of short carbon fibre-reinforced thermoplastics and identification on a uniaxial database

NASA Astrophysics Data System (ADS)

Leveuf, Louis; Navrátil, Libor; Le Saux, Vincent; Marco, Yann; Olhagaray, Jérôme; Leclercq, Sylvain

2018-01-01

A constitutive model for the cyclic behaviour of short carbon fibre-reinforced thermoplastics for aeronautical applications is proposed. First, an extended experimental database is generated in order to highlight the specificities of the studied material. This database is composed of complex tests and is used to design a relevant constitutive model able to capture the cyclic behaviour of the material. A general 3D formulation of the model is then proposed, and an identification strategy is defined to identify its parameters. Finally, a validation of the identification is performed by challenging the prediction of the model to the tests that were not used for the identification. An excellent agreement between the numerical results and the experimental data is observed revealing the capabilities of the model.

Propulsion and Power Rapid Response R&D Support Delivery Order 0041: Power Dense Solid Oxide Fuel Cell Systems: High Performance, High Power Density Solid Oxide Fuel Cells - Materials and Load Control

DTIC Science & Technology

2008-12-01

respectively. 2.3.1.2 Brushless DC Motor Brushless direct current ( BLDC ) motors feature high efficiency, ease of control , and astonishingly high power...modeling purposes, we ignore the modeling complexity of the BLDC controller and treat the motor and controller “as commutated”, i.e. we assume the...High Performance, High Power Density Solid Oxide Fuel Cells− Materials and Load Control Stephen W. Sofie, Steven R. Shaw, Peter A. Lindahl, and Lee H

Capabilities overview of the MORET 5 Monte Carlo code

NASA Astrophysics Data System (ADS)

Cochet, B.; Jinaphanh, A.; Heulers, L.; Jacquet, O.

2014-06-01

The MORET code is a simulation tool that solves the transport equation for neutrons using the Monte Carlo method. It allows users to model complex three-dimensional geometrical configurations, describe the materials, define their own tallies in order to analyse the results. The MORET code has been initially designed to perform calculations for criticality safety assessments. New features has been introduced in the MORET 5 code to expand its use for reactor applications. This paper presents an overview of the MORET 5 code capabilities, going through the description of materials, the geometry modelling, the transport simulation and the definition of the outputs.

Loss tangent and complex modulus estimated by acoustic radiation force creep and shear wave dispersion

PubMed Central

Amador, Carolina; Urban, Matthew W; Chen, Shigao; Greenleaf, James F

2012-01-01

Elasticity imaging methods have been used to study tissue mechanical properties and have demonstrated that tissue elasticity changes with disease state. In current shear wave elasticity imaging methods typically only shear wave speed is measured and rheological models, e.g., Kelvin-Voigt, Maxwell and Standard Linear Solid, are used to solve for tissue mechanical properties such as the shear viscoelastic complex modulus. This paper presents a method to quantify viscoelastic material properties in a model-independent way by estimating the complex shear elastic modulus over a wide frequency range using time-dependent creep response induced by acoustic radiation force. This radiation force induced creep (RFIC) method uses a conversion formula that is the analytic solution of a constitutive equation. The proposed method in combination with Shearwave Dispersion Ultrasound Vibrometry (SDUV) is used to measure the complex modulus so that knowledge of the applied radiation force magnitude is not necessary. The conversion formula is shown to be sensitive to sampling frequency and the first reliable measure in time according to numerical simulations using the Kelvin-Voigt model creep strain and compliance. Representative model-free shear complex moduli from homogeneous tissue mimicking phantoms and one excised swine kidney were obtained. This work proposes a novel model-free ultrasound-based elasticity method that does not require a rheological model with associated fitting requirements. PMID:22345425

Loss tangent and complex modulus estimated by acoustic radiation force creep and shear wave dispersion.

PubMed

Amador, Carolina; Urban, Matthew W; Chen, Shigao; Greenleaf, James F

2012-03-07

Elasticity imaging methods have been used to study tissue mechanical properties and have demonstrated that tissue elasticity changes with disease state. In current shear wave elasticity imaging methods typically only shear wave speed is measured and rheological models, e.g. Kelvin-Voigt, Maxwell and Standard Linear Solid, are used to solve for tissue mechanical properties such as the shear viscoelastic complex modulus. This paper presents a method to quantify viscoelastic material properties in a model-independent way by estimating the complex shear elastic modulus over a wide frequency range using time-dependent creep response induced by acoustic radiation force. This radiation force induced creep method uses a conversion formula that is the analytic solution of a constitutive equation. The proposed method in combination with shearwave dispersion ultrasound vibrometry is used to measure the complex modulus so that knowledge of the applied radiation force magnitude is not necessary. The conversion formula is shown to be sensitive to sampling frequency and the first reliable measure in time according to numerical simulations using the Kelvin-Voigt model creep strain and compliance. Representative model-free shear complex moduli from homogeneous tissue mimicking phantoms and one excised swine kidney were obtained. This work proposes a novel model-free ultrasound-based elasticity method that does not require a rheological model with associated fitting requirements.

Modeling the behaviour of shape memory materials under large deformations

NASA Astrophysics Data System (ADS)

Rogovoy, A. A.; Stolbova, O. S.

2017-06-01

In this study, the models describing the behavior of shape memory alloys, ferromagnetic materials and polymers have been constructed, using a formalized approach to develop the constitutive equations for complex media under large deformations. The kinematic and constitutive equations, satisfying the principles of thermodynamics and objectivity, have been derived. The application of the Galerkin procedure to the systems of equations of solid mechanics allowed us to obtain the Lagrange variational equation and variational formulation of the magnetostatics problems. These relations have been tested in the context of the problems of finite deformation in shape memory alloys and ferromagnetic materials during forward and reverse martensitic transformations and in shape memory polymers during forward and reverse relaxation transitions from a highly elastic to a glassy state.

Methods for preparation of three-dimensional bodies

DOEpatents

Mulligan, Anthony C.; Rigali, Mark J.; Sutaria, Manish P.; Artz, Gregory J.; Gafner, Felix H.; Vaidyanathan, K. Ranji

2004-09-28

Processes for mechanically fabricating two and three-dimensional fibrous monolith composites include preparing a fibrous monolith filament from a core composition of a first powder material and a boundary material of a second powder material. The filament includes a first portion of the core composition surrounded by a second portion of the boundary composition. One or more filaments are extruded through a mechanically-controlled deposition nozzle onto a working surface to create a fibrous monolith composite object. The objects may be formed directly from computer models and have complex geometries.

Methods for preparation of three-dimensional bodies

DOEpatents

Mulligan, Anthony C [Tucson, AZ; Rigali, Mark J [Carlsbad, NM; Sutaria, Manish P [Malden, MA; Artz, Gregory J [Tucson, AZ; Gafner, Felix H [Tucson, AZ; Vaidyanathan, K Ranji [Tucson, AZ

2008-06-17

Processes for mechanically fabricating two and three-dimensional fibrous monolith composites include preparing a fibrous monolith filament from a core composition of a first powder material and a boundary material of a second powder material. The filament includes a first portion of the core composition surrounded by a second portion of the boundary composition. One or more filaments are extruded through a mechanically-controlled deposition nozzle onto a working surface to create a fibrous monolith composite object. The objects may be formed directly from computer models and have complex geometries.

Processing of energy materials in electromagnetic field

NASA Astrophysics Data System (ADS)

Rodzevich, A. P.; Kuzmina, L. V.; Gazenaur, E. G.; Krasheninin, V. I.

2015-09-01

This paper presents the research results of complex impact of mechanical stress and electromagnetic field on the defect structure of energy materials. As the object of research quite a typical energy material - silver azide was chosen, being a model in chemistry of solids. According to the experiments co-effect of magnetic field and mechanical stress in silver azide crystals furthers multiplication, stopper breakaway, shift of dislocations, and generation of superlattice dislocations - micro-cracks. A method of mechanical and electric strengthening has been developed and involves changing the density of dislocations in whiskers.

Crash energy management on the base of Movable cellular automata method

NASA Astrophysics Data System (ADS)

Psakhie, Serguei; Dmitriev, Andrei; Shilko, Evgueni; Tatarintsev, Evgueni; Korostelev, Serguei

2001-06-01

One of the main problems of materials science is increasing of structure's viability under dynamic loading. In general, a solution is the management of transformation of the energy of loading to the energy of destroying of the least important parts and details of the structure. It has to be noted that similar problem also exists in materials science, since a majority of modern materials are heterogeneous and have a complex internal structure. To optimize this structure for working under dynamic loading it is necessary to take into account the redistribution of elastic energy including phase transformation, generation and accumulation of micro-damages, etc. As far as real experiments on destroying the complex objects are sufficiently expensive and getting of detailed information is often associates with essential difficulties, the methods of computer modeling are used in solving the similar problems. As a rule, these are the methods of continuum mechanics. Although essential achievements have been obtained on the basis of these methods the continuum approach has several limitations, connected first of all with the possibility of description of generation of damages, formation and development of cracks and mass mixing effects. These problems may be solved on the basis of the Movable Cellular Automata (MCA) method, which has been successfully used for modeling fracture of the different material and structures In the paper behavior and peculiarities of failure of complex structures and materials under dynamic loading are studied on the basis of computer modeling. The results shown that sometimes even small changes of the internal structure leads to the significant increasing of the viability of the complex structures and materials. It is due to the elastic energy flux change over during the dynamical loading. This effect may be explained by the fact that elastic energy fluxes define the current stress concentration. Namely, because the area of inclusions are subjected by the largest displacement and due to less Young modulus of inclusions the loading pulses are transferred towards the other parts of the sample. This leads to "blurring" of the stress concentrators and conservation of wholeness of the structure. In its turn, this leads to essential raising up of threshold value of "injected" energy, i.e. the energy absorbed by the structure before loss of its carrying capacity. Practically, elastic energy "circulates" in the structure until a stress concentrator appears, which power will be sufficient for forming a macro-cracks. The results demonstrate a possibility of managing the fracture process under dynamic loading and raising viability of structures and heterogeneous materials by changing their internal structure, geometry, so by entering the specific inclusions.

The effect of material choice on biofilm formation in a model warm water distribution system.

PubMed

Waines, Paul L; Moate, Roy; Moody, A John; Allen, Mike; Bradley, Graham

2011-11-01

Water distribution systems (WDS) are composed of a variety of materials and may harbour potential pathogens within surface-attached microbial biofilms. Biofilm formation on four plumbing materials, viz. copper, stainless steel 316 (SS316), ethylene propylene diene monomer (EPDM) and cross-linked polyethylene (PEX), was investigated using scanning electron microscope (SEM)/confocal microscopy, ATP-/culture-based analysis, and molecular analysis. Material 'inserts' were incorporated into a mains water fed, model WDS. All materials supported biofilm growth to various degrees. After 84 days, copper and SS316 showed no significant overall differences in terms of the level of biofilm formation observed, whilst PEX supported a significantly higher level of biofilm. EPDM exhibited gross contamination by a complex, multispecies biofilm, at a level significantly higher than was observed on the other materials, regardless of the analytical method used. PCR-DGGE analysis showed clear differences in the composition of the biofilm community on all materials after 84 days. The primary conclusion of this study has been to identify EPDM as a potentially unsuitable material for use as a major component in WDS.

Studies on Stress-Strain Relationships of Polymeric Materials Used in Space Applications

NASA Technical Reports Server (NTRS)

Jana, Sadhan C.; Freed, Alan

2002-01-01

A two-year research plan was undertaken in association with Polymers Branch, NASA Glenn Research Center, to carry out experimental and modeling work relating stress and strain behavior of polymeric materials, especially elastomers and vulcanized rubber. An experimental system based on MTS (Mechanical Testing and Simulation) A/T-4 test facility environment has been developed for a broader range of polymeric materials in addition to a design of laser compatible temperature control chamber for online measurements of various strains. Necessary material processing has been accomplished including rubber compounding and thermoplastic elastomer processing via injection molding. A broad suite of testing methodologies has been identified to reveal the complex non-linear mechanical behaviors of rubbery materials when subjected to complex modes of deformation. This suite of tests required the conceptualization, design and development of new specimen geometries, test fixtures, and test systems including development of a new laser based technique to measure large multi-axial deformations. Test data has been generated for some of these new fixtures and has revealed some complex coupling effects generated during multi-axial deformations. In addition, fundamental research has been conducted concerning the foundation principles of rubber thermodynamics and resulting theories of rubber elasticity. Studies have been completed on morphological properties of several thermoplastic elastomers. Finally, a series of steps have been identified to further advance the goals of NASA's ongoing effort.

A return mapping algorithm for isotropic and anisotropic plasticity models using a line search method

DOE PAGES

Scherzinger, William M.

2016-05-01

The numerical integration of constitutive models in computational solid mechanics codes allows for the solution of boundary value problems involving complex material behavior. Metal plasticity models, in particular, have been instrumental in the development of these codes. Here, most plasticity models implemented in computational codes use an isotropic von Mises yield surface. The von Mises, of J 2, yield surface has a simple predictor-corrector algorithm - the radial return algorithm - to integrate the model.

North Carolina Biomolecular Engineering and Materials Applications Center (NC-BEMAC).

DTIC Science & Technology

1987-12-29

enzyme has been replaced with cobalt(II). A further objective was to investigate Co2 activation by low molecular weight transition metal complexes as...Characterization of Low Molecular Weight Metal Complexes as Potential Models for IBio-Catalytic Processes. A number of transit ion met~~il oom~pi cxe; hive...binding, the enzyme suffered loss of activity during radiation polymerization. When covalent binding was u:sed it was necessary to introduce suitably

A parametric model for the changes in the complex valued conductivity of a lung during tidal breathing

NASA Astrophysics Data System (ADS)

Nordebo, Sven; Dalarsson, Mariana; Khodadad, Davood; Müller, Beat; Waldmann, Andreas D.; Becher, Tobias; Frerichs, Inez; Sophocleous, Louiza; Sjöberg, Daniel; Seifnaraghi, Nima; Bayford, Richard

2018-05-01

Classical homogenization theory based on the Hashin–Shtrikman coated ellipsoids is used to model the changes in the complex valued conductivity (or admittivity) of a lung during tidal breathing. Here, the lung is modeled as a two-phase composite material where the alveolar air-filling corresponds to the inclusion phase. The theory predicts a linear relationship between the real and the imaginary parts of the change in the complex valued conductivity of a lung during tidal breathing, and where the loss cotangent of the change is approximately the same as of the effective background conductivity and hence easy to estimate. The theory is illustrated with numerical examples based on realistic parameter values and frequency ranges used with electrical impedance tomography (EIT). The theory may be potentially useful for imaging and clinical evaluations in connection with lung EIT for respiratory management and control.

Non-Archimedean reaction-ultradiffusion equations and complex hierarchic systems

NASA Astrophysics Data System (ADS)

Zúñiga-Galindo, W. A.

2018-06-01

We initiate the study of non-Archimedean reaction-ultradiffusion equations and their connections with models of complex hierarchic systems. From a mathematical perspective, the equations studied here are the p-adic counterpart of the integro-differential models for phase separation introduced by Bates and Chmaj. Our equations are also generalizations of the ultradiffusion equations on trees studied in the 1980s by Ogielski, Stein, Bachas, Huberman, among others, and also generalizations of the master equations of the Avetisov et al models, which describe certain complex hierarchic systems. From a physical perspective, our equations are gradient flows of non-Archimedean free energy functionals and their solutions describe the macroscopic density profile of a bistable material whose space of states has an ultrametric structure. Some of our results are p-adic analogs of some well-known results in the Archimedean setting, however, the mechanism of diffusion is completely different due to the fact that it occurs in an ultrametric space.

Modeling multiscale evolution of numerous voids in shocked brittle material.

PubMed

Yu, Yin; Wang, Wenqiang; He, Hongliang; Lu, Tiecheng

2014-04-01

The influence of the evolution of numerous voids on macroscopic properties of materials is a multiscale problem that challenges computational research. A shock-wave compression model for brittle material, which can obtain both microscopic evolution and macroscopic shock properties, was developed using discrete element methods (lattice model). Using a model interaction-parameter-mapping procedure, qualitative features, as well as trends in the calculated shock-wave profiles, are shown to agree with experimental results. The shock wave splits into an elastic wave and a deformation wave in porous brittle materials, indicating significant shock plasticity. Void collapses in the deformation wave were the natural reason for volume shrinkage and deformation. However, media slippage and rotation deformations indicated by complex vortex patterns composed of relative velocity vectors were also confirmed as an important source of shock plasticity. With increasing pressure, the contribution from slippage deformation to the final plastic strain increased. Porosity was found to determine the amplitude of the elastic wave; porosity and shock stress together determine propagation speed of the deformation wave, as well as stress and strain on the final equilibrium state. Thus, shock behaviors of porous brittle material can be systematically designed for specific applications.

Library of Advanced Materials for Engineering (LAME) 4.44.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scherzinger, William M.; Lester, Brian T.

Accurate and efficient constitutive modeling remains a cornerstone issues for solid mechanics analysis. Over the years, the LAME advanced material model library has grown to address this challenge by implementing models capable of describing material systems spanning soft polymers to s ti ff ceramics including both isotropic and anisotropic responses. Inelastic behaviors including (visco) plasticity, damage, and fracture have all incorporated for use in various analyses. This multitude of options and flexibility, however, comes at the cost of many capabilities, features, and responses and the ensuing complexity in the resulting implementation. Therefore, to enhance confidence and enable the utilization ofmore » the LAME library in application, this effort seeks to document and verify the various models in the LAME library. Specifically, the broader strategy, organization, and interface of the library itself is first presented. The physical theory, numerical implementation, and user guide for a large set of models is then discussed. Importantly, a number of verification tests are performed with each model to not only have confidence in the model itself but also highlight some important response characteristics and features that may be of interest to end-users. Finally, in looking ahead to the future, approaches to add material models to this library and further expand the capabilities are presented.« less

Library of Advanced Materials for Engineering (LAME) 4.48.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scherzinger, William M.; Lester, Brian T.

Accurate and efficient constitutive modeling remains a cornerstone issues for solid mechanics analysis. Over the years, the LAME advanced material model library has grown to address this challenge by implement- ing models capable of describing material systems spanning soft polymers to stiff ceramics including both isotropic and anisotropic responses. Inelastic behaviors including (visco)plasticity, damage, and fracture have all incorporated for use in various analyses. This multitude of options and flexibility, however, comes at the cost of many capabilities, features, and responses and the ensuing complexity in the resulting imple- mentation. Therefore, to enhance confidence and enable the utilization of themore » LAME library in application, this effort seeks to document and verify the various models in the LAME library. Specifically, the broader strategy, organization, and interface of the library itself is first presented. The physical theory, numerical implementation, and user guide for a large set of models is then discussed. Importantly, a number of verifi- cation tests are performed with each model to not only have confidence in the model itself but also highlight some important response characteristics and features that may be of interest to end-users. Finally, in looking ahead to the future, approaches to add material models to this library and further expand the capabilities are presented.« less

Quantum mechanical studies of complex ferroelectric perovskites

NASA Astrophysics Data System (ADS)

Ramer, Nicholas John

In many electronic device applications, there is a need to interconvert electrical energy and other types of energy. Ferroelectric materials, which possess a voltage-dependent polarization, can enable this energy conversion process. Because of the broad interest in ferroelectric materials for these devices, there is a critical research effort, both experimental and theoretical, to understand these materials and aid in the development of materials with improved properties. This thesis presents detailed quantum mechanical investigations of the behavior of a complex ferroelectric perovskite under applied stress. In particular, we have chosen to study the solid solution PbZr1-xTix O3 (PZT). Since the study of ferroelectricity involves understanding both its structural and electronic signatures in materials, it has necessitated the development of a novel theoretical technique which improves the accuracy of the pseudopotentials used in our density functional theory calculations as well as a new method for constructing three-dimensional atomistic responses to small amounts of external stress. To examine the material's behavior under larger amounts of stress, we have studied the behavior of a composition of PZT lying near a structural phase boundary. On either side of the phase boundary, the material is characterized by a different polarization direction and may easily be switched between phases by applying external stress. In addition to stress-induced phase transitions, most ferroelectric materials also have composition dependent phase boundaries. Since different compositions of PZT would require increased computational effort, we have formulated an improved virtual crystal approach that makes tractable the study of the entire composition range. Using this method, we have been able to show for the first time via first-principles calculations, a composition dependent phase transition in a ferroelectric material. This thesis has accomplished three important goals: new theoretical methodology has been developed to enable accurate modeling of complex materials; application of these methods has been demonstrated for the study of ferroelectric oxides; and these investigations have revealed new insights into the relationships between stress, chemical composition, and ferroelectricity in oxides. This set of accomplishments enables the future study of even more complex perovskites and other multi-component systems.

From organized high throughput data to phenomenological theory: The example of dielectric breakdown

NASA Astrophysics Data System (ADS)

Kim, Chiho; Pilania, Ghanshyam; Ramprasad, Rampi

Understanding the behavior (and failure) of dielectric insulators experiencing extreme electric fields is critical to the operation of present and emerging electrical and electronic devices. Despite its importance, the development of a predictive theory of dielectric breakdown has remained a challenge, owing to the complex multiscale nature of this process. Here, we focus on the intrinsic dielectric breakdown field of insulators--the theoretical limit of breakdown determined purely by the chemistry of the material, i.e., the elements the material is composed of, the atomic-level structure, and the bonding. Starting from a benchmark dataset (generated from laborious first principles computations) of the intrinsic dielectric breakdown field of a variety of model insulators, simple predictive phenomenological models of dielectric breakdown are distilled using advanced statistical or machine learning schemes, revealing key correlations and analytical relationships between the breakdown field and easily accessible material properties. The models are shown to be general, and can hence guide the screening and systematic identification of high electric field tolerant materials.

Finite element analysis of the high strain rate testing of polymeric materials

NASA Astrophysics Data System (ADS)

Gorwade, C. V.; Alghamdi, A. S.; Ashcroft, I. A.; Silberschmidt, V. V.; Song, M.

2012-08-01

Advanced polymer materials are finding an increasing range of industrial and defence applications. Ultra-high molecular weight polymers (UHMWPE) are already used in lightweight body armour because of their good impact resistance with light weight. However, a broader use of such materials is limited by the complexity of the manufacturing processes and the lack of experimental data on their behaviour and failure evolution under high-strain rate loading conditions. The current study deals with an investigation of the internal heat generation during tensile of UHMWPE. A 3D finite element (FE) model of the tensile test is developed and validated the with experimental work. An elastic-plastic material model is used with adiabatic heat generation. The temperature and stresses obtained with FE analysis are found to be in a good agreement with the experimental results. The model can be used as a simple and cost effective tool to predict the thermo-mechanical behaviour of UHMWPE part under various loading conditions.

From the experience of development of composite materials with desired properties

NASA Astrophysics Data System (ADS)

Garkina, I. A.; Danilov, A. M.

2017-04-01

Using the experience in the development of composite materials with desired properties is given the algorithm of construction materials synthesis on the basis of their representation in the form of a complex system. The possibility of creation of a composite and implementation of the technical task originally are defined at a stage of cognitive modeling. On the basis of development of the cognitive map hierarchical structures of criteria of quality are defined; according to them for each allocated large-scale level the corresponding block diagrams of system are specified. On the basis of the solution of problems of one-criteria optimization with use of the found optimum values formalization of a multi-criteria task and its decision is carried out (the optimum organization and properties of system are defined). The emphasis is on methodological aspects of mathematical modeling (construction of a generalized and partial models to optimize the properties and structure of materials, including those based on the concept of systemic homeostasis).

Structural characterization of environmentally relevant ternary uranyl citrate complexes present in aqueous solutions and solid state materials.

PubMed

Basile, Madeline; Unruh, Daniel K; Flores, Erin; Johns, Adam; Forbes, Tori Z

2015-02-14

Organic acids are important metal chelators in environmental systems and tend to form soluble complexes in aqueous solutions, ultimately influencing the transport and bioavailability of contaminants in surface and subsurface waters. This is particularly true for the formation of uranyl citrate complexes, which have been utilized in advanced photo- and bioremediation strategies for soils contaminated with nuclear materials. Given the complexity of environmental systems, the formation of ternary or heterometallic uranyl species in aqueous solutions are also expected, particularly with Al(iii) and Fe(iii) cations. These ternary forms are reported to be more stable in aqueous solutions, potentially enhancing contaminant mobility and uptake by organisms, but the exact coordination geometries of these soluble molecular complexes have not been elucidated. To provide insight into the nature of these species, we have developed a series of geochemical model compounds ([(UO(2))(2)Al(2)(C(6)H(4)O(7))(4)](6-) (U(2)Al(2)), [(UO(2))(2)Fe(2)(C(6)H(4)O(7))(4)](6-) (U(2)Fe(2)-1) and [(UO(2))(2)Fe(2)(C(6)H(4)O(7))(4)(H(2)O)(2)](6-) (U(2)Fe(2)-2) and [(UO(2))(2)Fe(4)(OH)(4)(C(6)H(4)O(7))(4)](8-) (U(2)Fe(4))) that were characterized by single-crystal X-ray diffraction and vibrational spectroscopy. Mass spectroscopy was then employed to compare the model compounds to species present in aqueous solutions to provide an enhanced understanding of the ternary uranyl citrate complexes that could be relevant in natural systems.

Zn vacancy-donor impurity complexes in ZnO

NASA Astrophysics Data System (ADS)

Frodason, Y. K.; Johansen, K. M.; Bjørheim, T. S.; Svensson, B. G.; Alkauskas, A.

2018-03-01

Results from hybrid density functional theory calculations on the thermodynamic stability and optical properties of the Zn vacancy (VZn) complexed with common donor impurities in ZnO are reported. Complexing VZn with donors successively removes its charge-state transition levels in the band gap, starting from the most negative one. Interestingly, the presence of a donor leads only to modest shifts in the positions of the VZn charge-state transition levels, the sign and magnitude of which can be interpreted from a polaron energetics model by taking hole-donor repulsion into account. By employing a one-dimensional configuration coordinate model, luminescence lineshapes and positions were calculated. Due to the aforementioned effects, the isolated VZn gradually changes from a mainly nonradiative defect with transitions in the infrared region in n -type material, to a radiative one with broad emission in the visible range when complexed with shallow donors.

Sensors, nano-electronics and photonics for the Army of 2030 and beyond

NASA Astrophysics Data System (ADS)

Perconti, Philip; Alberts, W. C. K.; Bajaj, Jagmohan; Schuster, Jonathan; Reed, Meredith

2016-02-01

The US Army's future operating concept will rely heavily on sensors, nano-electronics and photonics technologies to rapidly develop situational understanding in challenging and complex environments. Recent technology breakthroughs in integrated 3D multiscale semiconductor modeling (from atoms-to-sensors), combined with ARL's Open Campus business model for collaborative research provide a unique opportunity to accelerate the adoption of new technology for reduced size, weight, power, and cost of Army equipment. This paper presents recent research efforts on multi-scale modeling at the US Army Research Laboratory (ARL) and proposes the establishment of a modeling consortium or center for semiconductor materials modeling. ARL's proposed Center for Semiconductor Materials Modeling brings together government, academia, and industry in a collaborative fashion to continuously push semiconductor research forward for the mutual benefit of all Army partners.

Etude fondamentale des mecanismes de gravure par plasma de materiaux de pointe: Application a la fabrication de dispositifs photoniques

NASA Astrophysics Data System (ADS)

Stafford, Luc

Advances in electronics and photonics critically depend upon plasma-based materials processing either for transferring small lithographic patterns into underlying materials (plasma etching) or for the growth of high-quality films. This thesis deals with the etching mechanisms of materials using high-density plasmas. The general objective of this work is to provide an original framework for the plasma-material interaction involved in the etching of advanced materials by putting the emphasis on complex oxides such as SrTiO3, (Ba,Sr)TiO 3 and SrBi2Ta2O9 films. Based on a synthesis of the descriptions proposed by different authors to explain the etching characteristics of simple materials in noble and halogenated plasma mixtures, we propose comprehensive rate models for physical and chemical plasma etching processes. These models have been successfully validated using experimental data published in literature for Si, Pt, W, SiO2 and ZnO. As an example, we have been able to adequately describe the simultaneous dependence of the etch rate on ion and reactive neutral fluxes and on the ion energy. From an exhaustive experimental investigation of the plasma and etching properties, we have also demonstrated that the validity of the proposed models can be extended to complex oxides such as SrTiO3, (Ba,Sr)TiO 3 and SrBi2Ta2O9 films. We also reported for the first time physical aspects involved in plasma etching such as the influence of the film microstructural properties on the sputter-etch rate and the influence of the positive ion composition on the ion-assisted desorption dynamics. Finally, we have used our deep investigation of the etching mechanisms of STO films and the resulting excellent control of the etch rate to fabricate a ridge waveguide for photonic device applications. Keywords: plasma etching, sputtering, adsorption and desorption dynamics, high-density plasmas, plasma diagnostics, advanced materials, photonic applications.

Interdisciplinary Pathways for Urban Metabolism Research

NASA Astrophysics Data System (ADS)

Newell, J. P.

2011-12-01

With its rapid rise as a metaphor to express coupled natural-human systems in cities, the concept of urban metabolism is evolving into a series of relatively distinct research frameworks amongst various disciplines, with varying definitions, theories, models, and emphases. In industrial ecology, housed primarily within the disciplinary domain of engineering, urban metabolism research has focused on quantifying material and energy flows into, within, and out of cities, using methodologies such as material flow analysis and life cycle assessment. In the field of urban ecology, which is strongly influenced by ecology and urban planning, research focus has been placed on understanding and modeling the complex patterns and processes of human-ecological systems within urban areas. Finally, in political ecology, closely aligned with human geography and anthropology, scholars theorize about the interwoven knots of social and natural processes, material flows, and spatial structures that form the urban metabolism. This paper offers three potential interdisciplinary urban metabolism research tracks that might integrate elements of these three "ecologies," thereby bridging engineering and the social and physical sciences. First, it presents the idea of infrastructure ecology, which explores the complex, emergent interdependencies between gray (water and wastewater, transportation, etc) and green (e.g. parks, greenways) infrastructure systems, as nested within a broader socio-economic context. For cities to be sustainable and resilient over time-space, the theory follows, these is a need to understand and redesign these infrastructure linkages. Second, there is the concept of an urban-scale carbon metabolism model which integrates consumption-based material flow analysis (including goods, water, and materials), with the carbon sink and source dynamics of the built environment (e.g. buildings, etc) and urban ecosystems. Finally, there is the political ecology of the material urban metabolism, which adds spatial differentiation to materials flows and form, as well as a focus on equity, access, and governance dimensions of the urban metabolism.

Hybrid Drug Delivery Patches Based on Spherical Cellulose Nanocrystals and Colloid Titania—Synthesis and Antibacterial Properties

PubMed Central

Svensson, Fredric G.; Agafonov, Alexander V.; Håkansson, Sebastian; Seisenbaeva, Gulaim A.

2018-01-01

Spherical cellulose nanocrystal-based hybrids grafted with titania nanoparticles were successfully produced for topical drug delivery. The conventional analytical filter paper was used as a precursor material for cellulose nanocrystals (CNC) production. Cellulose nanocrystals were extracted via a simple and quick two-step process based on first the complexation with Cu(II) solution in aqueous ammonia followed by acid hydrolysis with diluted H2SO4. Triclosan was selected as a model drug for complexation with titania and further introduction into the nanocellulose based composite. Obtained materials were characterized by a broad variety of microscopic, spectroscopic, and thermal analysis methods. The drug release studies showed long-term release profiles of triclosan from the titania based nanocomposite that agreed with Higuchi model. The bacterial susceptibility tests demonstrated that released triclosan retained its antibacterial activity against Escherichia coli and Staphylococcus aureus. It was found that a small amount of titania significantly improved the antibacterial activity of obtained nanocomposites, even without immobilization of model drug. Thus, the developed hybrid patches are highly promising candidates for potential application as antibacterial agents. PMID:29642486

Hybrid Drug Delivery Patches Based on Spherical Cellulose Nanocrystals and Colloid Titania-Synthesis and Antibacterial Properties.

PubMed

Evdokimova, Olga L; Svensson, Fredric G; Agafonov, Alexander V; Håkansson, Sebastian; Seisenbaeva, Gulaim A; Kessler, Vadim G

2018-04-08

Spherical cellulose nanocrystal-based hybrids grafted with titania nanoparticles were successfully produced for topical drug delivery. The conventional analytical filter paper was used as a precursor material for cellulose nanocrystals (CNC) production. Cellulose nanocrystals were extracted via a simple and quick two-step process based on first the complexation with Cu(II) solution in aqueous ammonia followed by acid hydrolysis with diluted H₂SO₄. Triclosan was selected as a model drug for complexation with titania and further introduction into the nanocellulose based composite. Obtained materials were characterized by a broad variety of microscopic, spectroscopic, and thermal analysis methods. The drug release studies showed long-term release profiles of triclosan from the titania based nanocomposite that agreed with Higuchi model. The bacterial susceptibility tests demonstrated that released triclosan retained its antibacterial activity against Escherichia coli and Staphylococcus aureus . It was found that a small amount of titania significantly improved the antibacterial activity of obtained nanocomposites, even without immobilization of model drug. Thus, the developed hybrid patches are highly promising candidates for potential application as antibacterial agents.

The Design of Large-Scale Complex Engineered Systems: Present Challenges and Future Promise

NASA Technical Reports Server (NTRS)

Bloebaum, Christina L.; McGowan, Anna-Maria Rivas

2012-01-01

Model-Based Systems Engineering techniques are used in the SE community to address the need for managing the development of complex systems. A key feature of the MBSE approach is the use of a model to capture the requirements, architecture, behavior, operating environment and other key aspects of the system. The focus on the model differentiates MBSE from traditional SE techniques that may have a document centric approach. In an effort to assess the benefit of utilizing MBSE on its flight projects, NASA Langley has implemented a pilot program to apply MBSE techniques during the early phase of the Materials International Space Station Experiment-X (MISSE-X). MISSE-X is a Technology Demonstration Mission being developed by the NASA Office of the Chief Technologist i . Designed to be installed on the exterior of the International Space Station (ISS), MISSE-X will host experiments that advance the technology readiness of materials and devices needed for future space exploration. As a follow-on to the highly successful series of previous MISSE experiments on ISS, MISSE-X benefits from a significant interest by the

Nanoscale Structure and Interaction of Compact Assemblies of Carbon Nano-Materials

NASA Astrophysics Data System (ADS)

Timsina, Raju; Qiu, Xiangyun

Carbon-based nano-materials (CNM) are a diverse family of multi-functional materials under research and development world wide. Our work is further motivated by the predictive power of the physical understanding of the underlying structure-interaction-function relationships. Here we present results form recent studies of the condensed phases of several model CNMs in complexation with biologically derived molecules. Specifically, we employ X-ray diffraction (XRD) to determine nanoscale structures and use the osmotic stress method to quantify their interactions. The systems under investigation are dsDNA-dispersed carbon nanotubes (dsDNA-CNT), bile-salt-dispersed carbon nanotubes, and surfactant-assisted assemblies of graphene oxides. We found that salt and molecular crowding are both effective in condensing CNMs but the resultant structures show disparate phase behaviors. The molecular interactions driving the condensation/assembly sensitively depend on the nature of CNM complex surface chemistry and range from hydrophobic to electrostatic to entropic forces.

Study of the Effect of Ellipsoidal Shape on the Kern and Frenkel Patch Model

NASA Astrophysics Data System (ADS)

Nguyen, Thienbao; Gunton, James; Rickman, Jeffrey

In their work on the self-assembly of complex structures, Glotzer and Solomon (Nature Materials 6, 557 - 562 (2007)) identified both interaction and shape anisotropy as two of several means to build complex structures. Advances in fabricating materials and new insights into protein biology have revealed the importance of these types of interactions. The Kern and Frenkel (J. Chem. Phys. 118, 9882 (2003) model of hard spheres carrying interaction patches of various sizes has been used extensively to describe interaction anisotropies important in protein phase transitions. However their model did not also account for shape anisotropy. We studied the role of both shape and interaction anisotropy by applying N=2 and N=4 attractive Kern and Frenkel patches with an interaction range to hard ellipsoids with various aspect ratios and patch coverages. Following Kern and Frenkel, we studied the liquid-liquid phase separation of our particles using a Monte Carlo simulation. We found the critical temperatures for our model using the approximate law of rectilinear diameter and compared them with the original results of Kern and Frenkel. We found that the critical temperatures increased both with aspect ratio and percent coverage. G Harold and Leila Y Mathers Foundation.

Extracting physics through deep data analysis

DOE PAGES

Strelcov, Evgheni; Belianinov, Alex; Sumpter, Bobby G.; ...

2014-10-31

In recent decades humankind has become very apt at generating and recording enormous amounts of data, ranging from tweets and selfies on social networks, to financial transactions in banks and stores. The scientific community has not shunned this popular trend and now routinely produces hundreds of petabytes of data per year [1]. This is because materials and phenomena in the world around us exist in an interweaved, entangled form, which gives rise to the complexity of the Universe and determines the size and complexity of the data that describes it. Science and technology endeavor to unravel this convolution and extractmore » pure components from the mixtures, be it in ore mining and metal smelting or separation of thermal conductivity into the electronic and phononic contributions. Decomposition of complex behavior is the key to understanding manifestations of Nature. However, tools to carry out this task are not readily available, and therefore, intricate systems often remain well-characterized experimentally, but still not well understood due to intricacy of the collected data. Lastly, in materials science, understanding and ultimately designing new materials with complex properties will require the ability to integrate and analyze data from multiple instruments, including computational models, designed to probe complementary ranges of space, time, and energy.« less

Volatile chemical reagent detector

DOEpatents

Chen, Liaohai; McBranch, Duncan; Wang, Rong; Whitten, David

2004-08-24

A device for detecting volatile chemical reagents based on fluorescence quenching analysis that is capable of detecting neutral electron acceptor molecules. The device includes a fluorescent material, a contact region, a light source, and an optical detector. The fluorescent material includes at least one polymer-surfactant complex. The polymer-surfactant complex is formed by combining a fluorescent ionic conjugated polymer with an oppositely charged surfactant. The polymer-surfactant complex may be formed in a polar solvent and included in the fluorescent material as a solution. Alternatively, the complex may be included in the fluorescent material as a thin film. The use of a polymer-surfactant complex in the fluorescent material allows the device to detect both neutral and ionic acceptor molecules. The use of a polymer-surfactant complex film allows the device and the fluorescent material to be reusable after exposing the fluorescent material to a vacuum for limited time.

Models and observations of Arctic melt ponds

NASA Astrophysics Data System (ADS)

Golden, K. M.

2016-12-01

During the Arctic melt season, the sea ice surface undergoes a striking transformation from vast expanses of snow covered ice to complex mosaics of ice and melt ponds. Sea ice albedo, a key parameter in climate modeling, is largely determined by the complex evolution of melt pond configurations. In fact, ice-albedo feedback has played a significant role in the recent declines of the summer Arctic sea ice pack. However, understanding melt pond evolution remains a challenge to improving climate projections. It has been found that as the ponds grow and coalesce, the fractal dimension of their boundaries undergoes a transition from 1 to about 2, around a critical length scale of 100 square meters in area. As the ponds evolve they take complex, self-similar shapes with boundaries resembling space-filling curves. I will outline how mathematical models of composite materials and statistical physics, such as percolation and Ising models, are being used to describe this evolution and predict key geometrical parameters that agree very closely with observations.

A WEAR MODEL FOR DIESEL ENGINE EXHAUST VALVES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blau, Peter Julian

2009-11-01

The work summarized here comprises the concluding effort of a multi-year project, funded by the U.S. Department of Energy, Office of Vehicle Technologies. It supports the development of a better understanding of advanced diesel engine designs in which enhanced power density, energy efficiency, and emissions control place increasing demands upon the durability of engine materials. Many kinds of metallic alloys are used in engines depending on the operating stresses, temperatures, and chemical environments. Exhaust valves, for example, are subjected to high temperatures and repetitive surface contacts that place demands on durability and frictional characteristics of the materials. Valves must continuemore » to seal the combustion chamber properly for thousands of hours of cyclic engine operation and under varying operating conditions. It was the focus of this effort to understand the wear processes in the valve-seat area and to develop a model for the surface deformation and wear of that important interface. An annotated bibliography is provided to illustrate efforts to understand valve wear and to investigate the factors of engine operation that affect its severity and physical manifestation. The project for which this modeling effort was the final task, involved construction of a high-temperature repetitive impact test system as well as basic tribology studies of the combined processes of mechanical wear plus oxidation at elevated temperatures. Several publications resulted from this work, and are cited in this report. The materials selected for the experimental work were high-performance alloys based on nickel and cobalt. In some cases, engine-tested exhaust valves were made available for wear analysis and to ensure that the modes of surface damage produced in experiments were simulative of service. New, production-grade exhaust valves were also used to prepare test specimens for experimental work along with the other alloy samples. Wear analysis of valves and seats run for hundreds of hours in heavy-duty diesels provided insights into the kinds of complexity that the contact conditions in engines can produce, and suggested the physical basis for the current approach to modeling. The model presented here involves four terms, two representing the valve response and two for its mating seat material. The model's structure assumes that wear that takes place under a complex combination of plastic deformation, tangential shear, and oxidation. Tribolayers form, are removed, and may reform. Layer formation affects the friction forces in the interface, and in turn, the energy available to do work on the materials to cause wear. To provide friction data for the model at various temperatures, sliding contact experiments were conducted from 22 to 850 C in a pin-on-disk apparatus at ORNL. In order to account for the behavior of different materials and engine designs, parameters in all four terms of the model can be adjusted to account for wear-in and incubation periods before the dominant wear processes evolve to their steady-state rates. For example, the deformation rate is assumed to be maximum during the early stages of operation, and then, due to material work-hardening and the increase in nominal contact area (which reduces the load per unit area), decreases to a lower rate at long times. Conversely, the rate of abrasion increases with time or number of cycles due to the build-up of oxides and tribo-layers between contact surfaces. The competition between deformation and abrasion results in complex, non-linear behavior of material loss per cycle of operation. Furthermore, these factors are affected by valve design features, such as the angle of incline of the valve seat. Several modeling scenarios are presented to demonstrate how the wear profile versus number of cycles changes in response to: (a) different relative abrasion rates of the seat and valve materials, (b) the friction coefficient as a function of temperature, (c) the relative deformation contribution of valve and seat materials, and (d) an interruption in the dominant wear process.« less

Multiscale Modeling and Process Optimization for Engineered Microstructural Complexity

DTIC Science & Technology

2007-10-26

R. C. Rogan, E. Üstündag, M. R. Daymond and V. Knoblauch Ferroelastic Behavior of PZT -Based Ferroelectric Ceramics , Materials Science Forum, 404...Bhattacharya, Materials Science Seminar, University of Southern California, 2003. 42. R.C. Rogan, Texture and Strain Analysis of PZT by In-Situ...Annual Meeting of the American Ceramic Society, St. Louis, MO; May 2002. 44. R. Rogan, Ferroelastic Behavior of PZT -Based Ferroelectric Ceramics , 6th

Modeling of additive manufacturing processes for metals: Challenges and opportunities

DOE PAGES

Francois, Marianne M.; Sun, Amy; King, Wayne E.; ...

2017-01-09

Here, with the technology being developed to manufacture metallic parts using increasingly advanced additive manufacturing processes, a new era has opened up for designing novel structural materials, from designing shapes and complex geometries to controlling the microstructure (alloy composition and morphology). The material properties used within specific structural components are also designable in order to meet specific performance requirements that are not imaginable with traditional metal forming and machining (subtractive) techniques.

Complexity Survey.

ERIC Educational Resources Information Center

Gordon, Sandra L.; Anderson, Beth C.

To determine whether consensus existed among teachers about the complexity of common classroom materials, a survey was administered to 66 pre-service and in-service kindergarten and prekindergarten teachers. Participants were asked to rate 14 common classroom materials as simple, complex, or super-complex. Simple materials have one obvious part,…

A finite element framework for multiscale/multiphysics analysis of structures with complex microstructures

NASA Astrophysics Data System (ADS)

Varghese, Julian

This research work has contributed in various ways to help develop a better understanding of textile composites and materials with complex microstructures in general. An instrumental part of this work was the development of an object-oriented framework that made it convenient to perform multiscale/multiphysics analyses of advanced materials with complex microstructures such as textile composites. In addition to the studies conducted in this work, this framework lays the groundwork for continued research of these materials. This framework enabled a detailed multiscale stress analysis of a woven DCB specimen that revealed the effect of the complex microstructure on the stress and strain energy release rate distribution along the crack front. In addition to implementing an oxidation model, the framework was also used to implement strategies that expedited the simulation of oxidation in textile composites so that it would take only a few hours. The simulation showed that the tow architecture played a significant role in the oxidation behavior in textile composites. Finally, a coupled diffusion/oxidation and damage progression analysis was implemented that was used to study the mechanical behavior of textile composites under mechanical loading as well as oxidation. A parametric study was performed to determine the effect of material properties and the number of plies in the laminate on its mechanical behavior. The analyses indicated a significant effect of the tow architecture and other parameters on the damage progression in the laminates.

Structural materials by powder HIP for fusion reactors

NASA Astrophysics Data System (ADS)

Dellis, C.; Le Marois, G.; van Osch, E. V.

1998-10-01

Tokamak blankets have complex shapes and geometries with double curvature and embedded cooling channels. Usual manufacturing techniques such as forging, bending and welding generate very complex fabrication routes. Hot Isostatic Pressing (HIP) is a versatile and flexible fabrication technique that has a broad range of commercial applications. Powder HIP appears to be one of the most suitable techniques for the manufacturing of such complex shape components as fusion reactor modules. During the HIP cycle, consolidation of the powder is made and porosity in the material disappears. This involves a variation of 30% in volume of the component. These deformations are not isotropic due to temperature gradients in the part and the stiffness of the canister. This paper discusses the following points: (i) Availability of manufacturing process by powder HIP of 316LN stainless steel (ITER modules) and F82H martensitic steel (ITER Test Module and DEMO blanket) with properties equivalent to the forged one.(ii) Availability of powerful modelling techniques to simulate the densification of powder during the HIP cycle, and to control the deformation of components during consolidation by improving the canister design.(iii) Material data base needed for simulation of the HIP process, and the optimisation of canister geometry.(iv) Irradiation behaviour on powder HIP materials from preliminary results.

Trapping-charging ability and electrical properties study of amorphous insulator by dielectric spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mekni, Omar, E-mail: omarmekni-lmop@yahoo.fr; Arifa, Hakim; Askri, Besma

2014-09-14

Usually, the trapping phenomenon in insulating materials is studied by injecting charges using a Scanning Electron Microscope. In this work, we use the dielectric spectroscopy technique for showing a correlation between the dielectric properties and the trapping-charging ability of insulating materials. The evolution of the complex permittivity (real and imaginary parts) as a function of frequency and temperature reveals different types of relaxation according to the trapping ability of the material. We found that the space charge relaxation at low frequencies affects the real part of the complex permittivity ε{sup ´} and the dissipation factor Tan(δ). We prove that themore » evolution of the imaginary part of the complex permittivity against temperature ε{sup ′′}=f(T) reflects the phenomenon of charge trapping and detrapping as well as trapped charge evolution Q{sub p}(T). We also use the electric modulus formalism to better identify the space charge relaxation. The investigation of trapping or conductive nature of insulating materials was mainly made by studying the activation energy and conductivity. The conduction and trapping parameters are determined using the Correlated Barrier Hopping (CBH) model in order to confirm the relation between electrical properties and charge trapping ability.« less

Short-term emergency response planning and risk assessment via an integrated modeling system for nuclear power plants in complex terrain

NASA Astrophysics Data System (ADS)

Chang, Ni-Bin; Weng, Yu-Chi

2013-03-01

Short-term predictions of potential impacts from accidental release of various radionuclides at nuclear power plants are acutely needed, especially after the Fukushima accident in Japan. An integrated modeling system that provides expert services to assess the consequences of accidental or intentional releases of radioactive materials to the atmosphere has received wide attention. These scenarios can be initiated either by accident due to human, software, or mechanical failures, or from intentional acts such as sabotage and radiological dispersal devices. Stringent action might be required just minutes after the occurrence of accidental or intentional release. To fulfill the basic functions of emergency preparedness and response systems, previous studies seldom consider the suitability of air pollutant dispersion models or the connectivity between source term, dispersion, and exposure assessment models in a holistic context for decision support. Therefore, the Gaussian plume and puff models, which are only suitable for illustrating neutral air pollutants in flat terrain conditional to limited meteorological situations, are frequently used to predict the impact from accidental release of industrial sources. In situations with complex terrain or special meteorological conditions, the proposing emergency response actions might be questionable and even intractable to decisionmakers responsible for maintaining public health and environmental quality. This study is a preliminary effort to integrate the source term, dispersion, and exposure assessment models into a Spatial Decision Support System (SDSS) to tackle the complex issues for short-term emergency response planning and risk assessment at nuclear power plants. Through a series model screening procedures, we found that the diagnostic (objective) wind field model with the aid of sufficient on-site meteorological monitoring data was the most applicable model to promptly address the trend of local wind field patterns. However, most of the hazardous materials being released into the environment from nuclear power plants are not neutral pollutants, so the particle and multi-segment puff models can be regarded as the most suitable models to incorporate into the output of the diagnostic wind field model in a modern emergency preparedness and response system. The proposed SDSS illustrates the state-of-the-art system design based on the situation of complex terrain in South Taiwan. This system design of SDSS with 3-dimensional animation capability using a tailored source term model in connection with ArcView® Geographical Information System map layers and remote sensing images is useful for meeting the design goal of nuclear power plants located in complex terrain.

MCAID--A Generalized Text Driver.

ERIC Educational Resources Information Center

Ahmed, K.; Dickinson, C. J.

MCAID is a relatively machine-independent technique for writing computer-aided instructional material consisting of descriptive text, multiple choice questions, and the ability to call compiled subroutines to perform extensive calculations. It was specially developed to incorporate test-authoring around complex mathematical models to explore a…

Energy Finite Element Analysis Developments for Vibration Analysis of Composite Aircraft Structures

NASA Technical Reports Server (NTRS)

Vlahopoulos, Nickolas; Schiller, Noah H.

2011-01-01

The Energy Finite Element Analysis (EFEA) has been utilized successfully for modeling complex structural-acoustic systems with isotropic structural material properties. In this paper, a formulation for modeling structures made out of composite materials is presented. An approach based on spectral finite element analysis is utilized first for developing the equivalent material properties for the composite material. These equivalent properties are employed in the EFEA governing differential equations for representing the composite materials and deriving the element level matrices. The power transmission characteristics at connections between members made out of non-isotropic composite material are considered for deriving suitable power transmission coefficients at junctions of interconnected members. These coefficients are utilized for computing the joint matrix that is needed to assemble the global system of EFEA equations. The global system of EFEA equations is solved numerically and the vibration levels within the entire system can be computed. The new EFEA formulation for modeling composite laminate structures is validated through comparison to test data collected from a representative composite aircraft fuselage that is made out of a composite outer shell and composite frames and stiffeners. NASA Langley constructed the composite cylinder and conducted the test measurements utilized in this work.

Advances in computer simulation of genome evolution: toward more realistic evolutionary genomics analysis by approximate bayesian computation.

PubMed

Arenas, Miguel

2015-04-01

NGS technologies present a fast and cheap generation of genomic data. Nevertheless, ancestral genome inference is not so straightforward due to complex evolutionary processes acting on this material such as inversions, translocations, and other genome rearrangements that, in addition to their implicit complexity, can co-occur and confound ancestral inferences. Recently, models of genome evolution that accommodate such complex genomic events are emerging. This letter explores these novel evolutionary models and proposes their incorporation into robust statistical approaches based on computer simulations, such as approximate Bayesian computation, that may produce a more realistic evolutionary analysis of genomic data. Advantages and pitfalls in using these analytical methods are discussed. Potential applications of these ancestral genomic inferences are also pointed out.

Position-based dynamic of a particle system: a configurable algorithm to describe complex behaviour of continuum material starting from swarm robotics

NASA Astrophysics Data System (ADS)

dell'Erba, Ramiro

2018-04-01

In a previous work, we considered a two-dimensional lattice of particles and calculated its time evolution by using an interaction law based on the spatial position of the particles themselves. The model reproduced the behaviour of deformable bodies both according to the standard Cauchy model and second gradient theory; this success led us to use this method in more complex cases. This work is intended as the natural evolution of the previous one in which we shall consider both energy aspects, coherence with the principle of Saint Venant and we start to manage a more general tool that can be adapted to different physical phenomena, supporting complex effects like lateral contraction, anisotropy or elastoplasticity.

Discharge current distribution in stratified soil under impulse discharge

NASA Astrophysics Data System (ADS)

Eniola Fajingbesi, Fawwaz; Shahida Midi, Nur; Elsheikh, Elsheikh M. A.; Hajar Yusoff, Siti

2017-06-01

The mobility of charge particles traversing a material defines its electrical properties. Soil (earth) have long been the universal grounding before and after the inception of active ground systems for electrical appliance purpose due to it semi-conductive properties. The soil can thus be modelled as a single material exhibiting semi-complex inductive-reactive impedance. Under impulse discharge such as lightning strikes to soil this property of soil could result in electric potential level fluctuation ranging from ground potential rise/fall to electromagnetic pulse coupling that could ultimately fail connected electrical appliance. In this work we have experimentally model the soil and lightning discharge using point to plane electrode setup to observe the current distribution characteristics at different soil conductivity [mS/m] range. The result presented from this research indicate above 5% shift in conductivity before and after discharge which is significant for consideration when dealing with grounding designs. The current distribution in soil have also be successfully observed and analysed from experimental result using mean current magnitude in relation to electrode distance and location, current density variation with depth all showing strong correlation with theoretical assumptions of a semi-complex impedance material.

Improved model for the angular dependence of excimer laser ablation rates in polymer materials

NASA Astrophysics Data System (ADS)

Pedder, J. E. A.; Holmes, A. S.; Dyer, P. E.

2009-10-01

Measurements of the angle-dependent ablation rates of polymers that have applications in microdevice fabrication are reported. A simple model based on Beer's law, including plume absorption, is shown to give good agreement with the experimental findings for polycarbonate and SU8, ablated using the 193 and 248 nm excimer lasers, respectively. The modeling forms a useful tool for designing masks needed to fabricate complex surface relief by ablation.

Sparse Partial Equilibrium Tables in Chemically Resolved Reactive Flow

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vitello, P; Fried, L E; Pudliner, B

2003-07-14

The detonation of an energetic material is the result of a complex interaction between kinetic chemical reactions and hydrodynamics. Unfortunately, little is known concerning the detailed chemical kinetics of detonations in energetic materials. CHEETAH uses rate laws to treat species with the slowest chemical reactions, while assuming other chemical species are in equilibrium. CHEETAH supports a wide range of elements and condensed detonation products and can also be applied to gas detonations. A sparse hash table of equation of state values, called the ''cache'' is used in CHEETAH to enhance the efficiency of kinetic reaction calculations. For large-scale parallel hydrodynamicmore » calculations, CHEETAH uses MPI communication to updates to the cache. We present here details of the sparse caching model used in the CHEETAH. To demonstrate the efficiency of modeling using a sparse cache model we consider detonations in energetic materials.« less

Sparse Partial Equilibrium Tables in Chemically Resolved Reactive Flow

NASA Astrophysics Data System (ADS)

Vitello, Peter; Fried, Laurence E.; Pudliner, Brian; McAbee, Tom

2004-07-01

The detonation of an energetic material is the result of a complex interaction between kinetic chemical reactions and hydrodynamics. Unfortunately, little is known concerning the detailed chemical kinetics of detonations in energetic materials. CHEETAH uses rate laws to treat species with the slowest chemical reactions, while assuming other chemical species are in equilibrium. CHEETAH supports a wide range of elements and condensed detonation products and can also be applied to gas detonations. A sparse hash table of equation of state values is used in CHEETAH to enhance the efficiency of kinetic reaction calculations. For large-scale parallel hydrodynamic calculations, CHEETAH uses parallel communication to updates to the cache. We present here details of the sparse caching model used in the CHEETAH coupled to an ALE hydrocode. To demonstrate the efficiency of modeling using a sparse cache model we consider detonations in energetic materials.

Modeling and Characterization of Cyclic Shape Memory Behaviors of the Binary Ni49.9Ti50.1 Material System

NASA Astrophysics Data System (ADS)

Saleeb, A. F.; Natsheh, S. H.; Owusu-Danquah, J. S.; Dhakal, B.

2017-05-01

In this work, we address two of the main challenges encountered in constitutive modeling of the thermomechanical behaviors of actuation-based shape memory alloys. Firstly, the complexity of behavior under cyclic thermomechanical loading is properly handled, particularly with regard to assessing the long-term dimensional stability. Secondly, we consider the marked differences in behavior distinguishing virgin-versus-trained SMA material. To this end, we utilize a set of experimental data comprehensive in scope to cover all the anticipated operational conditions for one and same SMA alloy, having a specific chemical composition with fixed heat treatment. More specifically, this includes twenty-four different tests from the recent SMA experimental literature for the Ni49.9Ti50.1 material having austenite finish temperature above 100 °C. Under all the different conditions investigated, the model results were found to be in very good agreement with the experimental measurements.

Modeling of solid-state and excimer laser processes for 3D micromachining

NASA Astrophysics Data System (ADS)

Holmes, Andrew S.; Onischenko, Alexander I.; George, David S.; Pedder, James E.

2005-04-01

An efficient simulation method has recently been developed for multi-pulse ablation processes. This is based on pulse-by-pulse propagation of the machined surface according to one of several phenomenological models for the laser-material interaction. The technique allows quantitative predictions to be made about the surface shapes of complex machined parts, given only a minimal set of input data for parameter calibration. In the case of direct-write machining of polymers or glasses with ns-duration pulses, this data set can typically be limited to the surface profiles of a small number of standard test patterns. The use of phenomenological models for the laser-material interaction, calibrated by experimental feedback, allows fast simulation, and can achieve a high degree of accuracy for certain combinations of material, laser and geometry. In this paper, the capabilities and limitations of the approach are discussed, and recent results are presented for structures machined in SU8 photoresist.

A modeling of elementary passes taking into account the firing angle in abrasive water jet machining of titanium alloy

NASA Astrophysics Data System (ADS)

Bui, Van-Hung; Gilles, Patrick; Cohen, Guillaume; Rubio, Walter

2018-05-01

The use of titanium alloys in the aeronautical and high technology domains is widespread. The high strength and the low mass are two outstanding characteristics of titanium alloys which permit to produce parts for these domains. As other hard materials, it is challenging to generate 3D surfaces (e.g. pockets) when using conventional cutting methods. The development of Abrasive Water Jet Machining (AWJM) technology shows the capability to cut any kind of materials and it seems to be a good solution for such titanium materials with low specific force, low deformation of parts and low thermal shocks. Applying this technology for generating 3D surfaces requires to adopt a modelling approach. However, a general methodology results in complex models due to a lot of parameters of the machining process and based on numerous experiments. This study introduces an extended geometry model of an elementary pass when changing the firing angle during machining Ti-6AL-4V titanium alloy with a given machine configuration. Several experiments are conducted to observe the influence of major kinematic operating parameters, i.e. jet inclination angle (α) (perpendicular to the feed direction) and traverse speed (Vf). The material exposure time and the erosion capability of abrasives particles are affected directly by a variation of the traverse speed (Vf) and firing angle (α). These variations lead to different erosion rates along the kerf profile characterized by the depth and width of cut. A comparison demonstrated an efficiency of the proposed model for depth and width of elementary passes. Based on knowledge of the influence of both firing angle and traverse speed on the elementary pass shape, the proposed model allows to develop the simulation of AWJM process and paves a way for milling flat bottom pockets and 3D complex shapes.

Guided waves propagating in sandwich structures made of anisotropic, viscoelastic, composite materials

NASA Astrophysics Data System (ADS)

Castaings, Michel; Hosten, Bernard

2003-05-01

The propagation of Lamb-like waves in sandwich plates made of anisotropic and viscoelastic material layers is studied. A semi-analytical model is described and used for predicting the dispersion curves (phase velocity, energy velocity, and complex wave-number) and the through-thickness distribution fields (displacement, stress, and energy flow). Guided modes propagating along a test-sandwich plate are shown to be quite different than classical Lamb modes, because this structure does not have the mirror symmetry, contrary to most of composite material plates. Moreover, the viscoelastic material properties imply complex roots of the dispersion equation to be found that lead to connections between some of the dispersion curves, meaning that some of the modes get coupled together. Gradual variation from zero to nominal values of the imaginary parts of the viscoelastic moduli shows that the mode coupling depends on the level of material viscoelasticity, except for one particular case where this phenomenon exists whether the medium is viscoelastic or not. The model is used to quantify the sensitivity of both the dispersion curves and the through-thickness mode shapes to the level of material viscoelasticity, and to physically explain the mode-coupling phenomenon. Finite element software is also used to confirm results obtained for the purely elastic structure. Finally, experiments are made using ultrasonic, air-coupled transducers for generating and detecting guided modes in the test-sandwich structure. The mode-coupling phenomenon is then confirmed, and the potential of the air-coupled system for developing single-sided, contactless, NDT applications of such structures is discussed.

Constitutive equations for multiphase TRIP steels at high rates of strain

NASA Astrophysics Data System (ADS)

van Slycken, J.; Verleysen, P.; Degrieck, J.; Bouquerel, J.

2006-08-01

Multiphase TRansformation Induced Plasticity (TRIP) steels show an excellent combination of high strength and high strain values, making them ideally suited for use in vehicle body structures. A complex synergy of three different phases (ferrite, bainite and austenite) on the one hand, and the meta-stable character of the austenite on the other hand, give the material indeed a high energy absorption potential. The knowledge and understanding of the dynamic behaviour of these sheet steels is essential to investigate the impact-dynamic characteristics of the structures. Therefore split Hopkinson tensile tests are performed in a strain rate range of 500 to 2000 s-1. Three TRIP steel grades with a different Al and Si content were studied. The experimental results show that these steels preserve their excellent shock-absorbing properties in dynamic conditions. The typical high strain rate loading conditions and the complex behaviour of TRIP steels offer a unique investigation opportunity. This behaviour can be described with phenomenological material models that can be used for numerical simulations of car crashes. The Johnson-Cook model, a frequently used model in finite element codes, is well-suited to describe the dynamic behaviour of the investigated TRIP steels. This model is compared to the Rusinek-Klepaczko model.

Evidence for Complex P-T-t Histories in Subduction Zone Rocks: A Case Study from Syros, Greece

NASA Astrophysics Data System (ADS)

Gorce, J. S.; Kendall, J.; Caddick, M. J.; Baxter, E. F.

2017-12-01

Numerical models predict that material can move freely at the interface between the subducting slab and the overlying mantle wedge (mélange zone) independent of the motion of the subducting slab (i.e. Cloos 1982, Gerya et al. 2002). This is possible because the mélange zone consists of rigid blocks of metagabbroic and metabasic material suspended in a strongly sheared matrix of serpentinite, talc, and chlorite. The implication of this is that blocks of subducted material exposed in outcrops at the earth's surface could experience complex Pressure-Temperature-time (P-T-t) paths due to the cycling and recycling of subducted material within the mélange zone. Such behavior can affect the expulsion and retention of fluid during metamorphism and thus affect elemental cycles, geodynamics, mineral phase equilibra and mass transport of materials in the mélange zone depending on the physical properties and location of the blocks. The island of Syros, Greece preserves rocks that experienced blueschist-eclogite grade metamorphism during the subduction of the Pindos Oceanic Unit and thus provides a natural laboratory for investigating the evolution of subducted lithologies. Complex compositional zoning in a garnet-bearing quartz mica schist indicates that garnet crystals grew in two distinct stages. The presence of distinct cores and rims is interpreted as the result of a complex P-T-t history. Through the use of thermodynamic modeling, we calculate that the core of the garnet equilibrated at 485oC and 22.5 kbars. The edge of the first growth zone is predicted to stop growing at approximately 530oC and 20.5 kbars. We calculate that the rim began to grow at 21.7 kbars and 560oC and that the end of garnet growth occurred at approximately 16 kbars and 500oC. Sm/Nd garnet geochronology was used to date the cores of the garnets at 47 ± 3 Ma, with preliminary results suggesting that the rims grew at a significantly younger age. These data support the hypothesis that the cycling and recycling of material in the mélange zone is responsible for the two distinct phases of metamorphism recorded in the garnet.

Unitized Stiffened Composite Textile Panels: Manufacturing, Characterization, Experiments, and Analysis

NASA Astrophysics Data System (ADS)

Kosztowny, Cyrus Joseph Robert

Use of carbon fiber textiles in complex manufacturing methods creates new implementations of structural components by increasing performance, lowering manufacturing costs, and making composites overall more attractive across industry. Advantages of textile composites include high area output, ease of handling during the manufacturing process, lower production costs per material used resulting from automation, and provide post-manufacturing assembly mainstreaming because significantly more complex geometries such as stiffened shell structures can be manufactured with fewer pieces. One significant challenge with using stiffened composite structures is stiffener separation under compression. Axial compression loading conditions have frequently observed catastrophic structural failure due to stiffeners separating from the shell skin. Characterizing stiffener separation behavior is often costly computationally and experimentally. The objectives of this research are to demonstrate unitized stiffened textile composite panels can be manufactured to produce quality test specimens, that existing characterization techniques applied to state-of-the-art high-performance composites provide valuable information in modeling such structures, that the unitized structure concept successfully removes stiffener separation as a primary structural failure mode, and that modeling textile material failure modes are sufficient to accurately capture postbuckling and final failure responses of the stiffened structures. The stiffened panels in this study have taken the integrally stiffened concept to an extent such that the stiffeners and skin are manufactured at the same time, as one single piece, and from the same composite textile layers. Stiffener separation is shown to be removed as a primary structural failure mode for unitized stiffened composite textile panels loaded under axial compression well into the postbuckling regime. Instead of stiffener separation, a material damaging and failure model effectively captures local post-peak material response via incorporating a mesoscale model using a multiscaling framework with a smeared crack element-based failure model in the macroscale stiffened panel. Material damage behavior is characterized by simple experimental tests and incorporated into the post-peak stiffness degradation law in the smeared crack implementation. Computational modeling results are in overall excellent agreement compared to the experimental responses.

a Study of Dynamic Powder Consolidation Based on a Particle-Level Mathematical Model.

NASA Astrophysics Data System (ADS)

Williamson, Richard L.

A mathematical model is developed to investigate the effects of large amplitude shock waves on powder materials during dynamic consolidation. The model is constructed at the particle level, focusing on a region containing a few powder particles and the surrounding interstices. The general equations of continuum mechanics are solved over this region, using initial and boundary conditions appropriate for the consolidation process. Closure of the equation system is obtained using an analytical equation of state; relations are included to account for solid to liquid phase changes. An elastic, perfectly-plastic constitutive law, specifically modified to describe material behavior at high-strain-rates, is applied to the solid materials. To reduce complexity, the model is restricted to two dimensions, therefore individual particles are approximated as infinitely long cylinders rather than spheres. The equation system is solved using standard finite-difference numerical techniques. It is demonstrated that for typical consolidation conditions, energy diffusion mechanisms are insignificant during the rapid densification phase of consolidation. Using type 304 stainless steel powder material, the particle-level model is used to investigate the mechanisms responsible for particle surface heating and metallurgical bonding during consolidation. It is demonstrated that energy deposition near particle surfaces results both from rapid particle deformation during interstitial filling and large localized impacts occurring at the final instant of interstitial closure; particle interior regions remain at sufficiently low temperatures to avoid microstructural modification. Nonuniform metallurgical bonding is predicted around the particle periphery, ranging from complete fusion to mechanical abutment. Simulation results are used to investigate the detailed wave propagation phenomena at the particle level, providing an improved understanding of this complex behavior. A variety of parametric studies are conducted including investigations of the effects of stress wave amplitude and rise time, the role of interstitial gases during consolidation, and various geometric aspects including the importance of initial void fraction. The model is applied to a metal matrix composite system to investigate the consolidation of mixtures of differing materials; results of a two-dimensional experiment are included. Available experimental data are compared with simulation results. In general, very good agreement between simulation results and data is obtained.

Structure and Function of Iron-Loaded Synthetic Melanin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yiwen; Xie, Yijun; Wang, Zhao

We describe a synthetic method for increasing and controlling the iron loading of synthetic melanin nanoparticles and use the resulting materials to perform a systematic quantitative investigation on their structure- property relationship. A comprehensive analysis by magnetometry, electron paramagnetic resonance, and nuclear magnetic relaxation dispersion reveals the complexities of their magnetic behavior and how these intraparticle magnetic interactions manifest in useful material properties such as their performance as MRI contrast agents. This analysis allows predictions of the optimal iron loading through a quantitative modeling of antiferromagnetic coupling that arises from proximal iron ions. This study provides a detailed understanding ofmore » this complex class of synthetic biomaterials and gives insight into interactions and structures prevalent in naturally occurring melanins.« less

Binding of immunoglobulins and immune complexes to cartilage derived extracts.

PubMed Central

Alomari, W R; Archer, J R; Brocklehurst, R; Currey, H L

1983-01-01

Cartilage extracts with affinity for heat aggregated immunoglobulins were prepared from human articular and bovine nasal cartilage. These extracts, containing predominantly collagen, also bound both to immune complexes (IC) prepared in vitro and to immunoglobulins from sera of many patients with rheumatoid arthritis (RA). Cryoprecipitation of rheumatoid sera removed material reacting with the extract and density gradient fractionation of a positive serum showed correlation between binding to the extract and to C1q. These results indicate that the binding materials in rheumatoid sera were likely to be IC. We suggest that some assays which apparently demonstrate anti-collagen autoantibodies in fact measure IC. These findings also have implications for models of the pathogenesis of RA. PMID:6606513

Study on Material Parameters Identification of Brain Tissue Considering Uncertainty of Friction Coefficient

NASA Astrophysics Data System (ADS)

Guan, Fengjiao; Zhang, Guanjun; Liu, Jie; Wang, Shujing; Luo, Xu; Zhu, Feng

2017-10-01

Accurate material parameters are critical to construct the high biofidelity finite element (FE) models. However, it is hard to obtain the brain tissue parameters accurately because of the effects of irregular geometry and uncertain boundary conditions. Considering the complexity of material test and the uncertainty of friction coefficient, a computational inverse method for viscoelastic material parameters identification of brain tissue is presented based on the interval analysis method. Firstly, the intervals are used to quantify the friction coefficient in the boundary condition. And then the inverse problem of material parameters identification under uncertain friction coefficient is transformed into two types of deterministic inverse problem. Finally the intelligent optimization algorithm is used to solve the two types of deterministic inverse problems quickly and accurately, and the range of material parameters can be easily acquired with no need of a variety of samples. The efficiency and convergence of this method are demonstrated by the material parameters identification of thalamus. The proposed method provides a potential effective tool for building high biofidelity human finite element model in the study of traffic accident injury.

Spectral response model for a multibin photon-counting spectral computed tomography detector and its applications.

PubMed

Liu, Xuejin; Persson, Mats; Bornefalk, Hans; Karlsson, Staffan; Xu, Cheng; Danielsson, Mats; Huber, Ben

2015-07-01

Variations among detector channels in computed tomography can lead to ring artifacts in the reconstructed images and biased estimates in projection-based material decomposition. Typically, the ring artifacts are corrected by compensation methods based on flat fielding, where transmission measurements are required for a number of material-thickness combinations. Phantoms used in these methods can be rather complex and require an extensive number of transmission measurements. Moreover, material decomposition needs knowledge of the individual response of each detector channel to account for the detector inhomogeneities. For this purpose, we have developed a spectral response model that binwise predicts the response of a multibin photon-counting detector individually for each detector channel. The spectral response model is performed in two steps. The first step employs a forward model to predict the expected numbers of photon counts, taking into account parameters such as the incident x-ray spectrum, absorption efficiency, and energy response of the detector. The second step utilizes a limited number of transmission measurements with a set of flat slabs of two absorber materials to fine-tune the model predictions, resulting in a good correspondence with the physical measurements. To verify the response model, we apply the model in two cases. First, the model is used in combination with a compensation method which requires an extensive number of transmission measurements to determine the necessary parameters. Our spectral response model successfully replaces these measurements by simulations, saving a significant amount of measurement time. Second, the spectral response model is used as the basis of the maximum likelihood approach for projection-based material decomposition. The reconstructed basis images show a good separation between the calcium-like material and the contrast agents, iodine and gadolinium. The contrast agent concentrations are reconstructed with more than 94% accuracy.

Spectral response model for a multibin photon-counting spectral computed tomography detector and its applications

PubMed Central

Liu, Xuejin; Persson, Mats; Bornefalk, Hans; Karlsson, Staffan; Xu, Cheng; Danielsson, Mats; Huber, Ben

2015-01-01

Abstract. Variations among detector channels in computed tomography can lead to ring artifacts in the reconstructed images and biased estimates in projection-based material decomposition. Typically, the ring artifacts are corrected by compensation methods based on flat fielding, where transmission measurements are required for a number of material-thickness combinations. Phantoms used in these methods can be rather complex and require an extensive number of transmission measurements. Moreover, material decomposition needs knowledge of the individual response of each detector channel to account for the detector inhomogeneities. For this purpose, we have developed a spectral response model that binwise predicts the response of a multibin photon-counting detector individually for each detector channel. The spectral response model is performed in two steps. The first step employs a forward model to predict the expected numbers of photon counts, taking into account parameters such as the incident x-ray spectrum, absorption efficiency, and energy response of the detector. The second step utilizes a limited number of transmission measurements with a set of flat slabs of two absorber materials to fine-tune the model predictions, resulting in a good correspondence with the physical measurements. To verify the response model, we apply the model in two cases. First, the model is used in combination with a compensation method which requires an extensive number of transmission measurements to determine the necessary parameters. Our spectral response model successfully replaces these measurements by simulations, saving a significant amount of measurement time. Second, the spectral response model is used as the basis of the maximum likelihood approach for projection-based material decomposition. The reconstructed basis images show a good separation between the calcium-like material and the contrast agents, iodine and gadolinium. The contrast agent concentrations are reconstructed with more than 94% accuracy. PMID:26839904

Effect of Anisotropy on the Resilient Behaviour of a Granular Material in Low Traffic Pavement

PubMed Central

Jing, Peng; Nowamooz, Hossein; Chazallon, Cyrille

2017-01-01

Granular materials are often used in pavement structures. The influence of anisotropy on the mechanical behaviour of granular materials is very important. The coupled effects of water content and fine content usually lead to more complex anisotropic behaviour. With a repeated load triaxial test (RLTT), it is possible to measure the anisotropic deformation behaviour of granular materials. This article initially presents an experimental study of the resilient repeated load response of a compacted clayey natural sand with three fine contents and different water contents. Based on anisotropic behaviour, the non-linear resilient model (Boyce model) is improved by the radial anisotropy coefficient γ3 instead of the axial anisotropy coefficient γ1. The results from both approaches (γ1 and γ3) are compared with the measured volumetric and deviatoric responses. These results confirm the capacity of the improved model to capture the general trend of the experiments. Finally, finite element calculations are performed with CAST3M in order to validate the improvement of the modified Boyce model (from γ1 to γ3). The modelling results indicate that the modified Boyce model with γ3 is more widely available in different water contents and different fine contents for this granular material. Besides, based on the results, the coupled effects of water content and fine content on the deflection of the structures can also be observed. PMID:29207504

Effect of Anisotropy on the Resilient Behaviour of a Granular Material in Low Traffic Pavement.

PubMed

Jing, Peng; Nowamooz, Hossein; Chazallon, Cyrille

2017-12-03

Granular materials are often used in pavement structures. The influence of anisotropy on the mechanical behaviour of granular materials is very important. The coupled effects of water content and fine content usually lead to more complex anisotropic behaviour. With a repeated load triaxial test (RLTT), it is possible to measure the anisotropic deformation behaviour of granular materials. This article initially presents an experimental study of the resilient repeated load response of a compacted clayey natural sand with three fine contents and different water contents. Based on anisotropic behaviour, the non-linear resilient model (Boyce model) is improved by the radial anisotropy coefficient γ ₃ instead of the axial anisotropy coefficient γ ₁. The results from both approaches ( γ ₁ and γ ₃) are compared with the measured volumetric and deviatoric responses. These results confirm the capacity of the improved model to capture the general trend of the experiments. Finally, finite element calculations are performed with CAST3M in order to validate the improvement of the modified Boyce model (from γ ₁ to γ ₃). The modelling results indicate that the modified Boyce model with γ ₃ is more widely available in different water contents and different fine contents for this granular material. Besides, based on the results, the coupled effects of water content and fine content on the deflection of the structures can also be observed.

A simple formula for the effective complex conductivity of periodic fibrous composites with interfacial impedance and applications to biological tissues

NASA Astrophysics Data System (ADS)

Bisegna, Paolo; Caselli, Federica

2008-06-01

This paper presents a simple analytical expression for the effective complex conductivity of a periodic hexagonal arrangement of conductive circular cylinders embedded in a conductive matrix, with interfaces exhibiting a capacitive impedance. This composite material may be regarded as an idealized model of a biological tissue comprising tubular cells, such as skeletal muscle. The asymptotic homogenization method is adopted, and the corresponding local problem is solved by resorting to Weierstrass elliptic functions. The effectiveness of the present analytical result is proved by convergence analysis and comparison with finite-element solutions and existing models.

Cluster-Expansion Model for Complex Quinary Alloys: Application to Alnico Permanent Magnets

NASA Astrophysics Data System (ADS)

Nguyen, Manh Cuong; Zhou, Lin; Tang, Wei; Kramer, Matthew J.; Anderson, Iver E.; Wang, Cai-Zhuang; Ho, Kai-Ming

2017-11-01

An accurate and transferable cluster-expansion model for complex quinary alloys is developed. Lattice Monte Carlo simulation enabled by this cluster-expansion model is used to investigate temperature-dependent atomic structure of alnico alloys, which are considered as promising high-performance non-rare-earth permanent-magnet materials for high-temperature applications. The results of the Monte Carlo simulations are consistent with available experimental data and provide useful insights into phase decomposition, selection, and chemical ordering in alnico. The simulations also reveal a previously unrecognized D 03 alloy phase. This phase is very rich in Ni and exhibits very weak magnetization. Manipulating the size and location of this phase provides a possible route to improve the magnetic properties of alnico, especially coercivity.

Fundamental Properties of Soils for Complex Dynamic Loadings: Dynamic Constitutive Modeling of Sandy Soils.

DTIC Science & Technology

1983-04-01

1.0 INTRODUCTION AND SCOPE 1 2.0 PROGRESS SUMMARY 3 2.1 Soil Element Model Development 3 2.2 U.S. Any Engineer Waterways Experiment Station (WES...LABORATORY BEHAVIOR OF SAND 8 3.1 Introduction 8 3.2 Material Description 8 3.3 Laboratory Tests Performed 9 3.4 Laboratory Test Results 14 4.0 MODELING THE... INTRODUCTION AND SCOPE The subject of this annual report is constitutive modeling of cohesionless soil, for both laboratory standard static test conditions

Deconstructing the core dynamics from a complex time-lagged regulatory biological circuit.

PubMed

Eriksson, O; Brinne, B; Zhou, Y; Björkegren, J; Tegnér, J

2009-03-01

Complex regulatory dynamics is ubiquitous in molecular networks composed of genes and proteins. Recent progress in computational biology and its application to molecular data generate a growing number of complex networks. Yet, it has been difficult to understand the governing principles of these networks beyond graphical analysis or extensive numerical simulations. Here the authors exploit several simplifying biological circumstances which thereby enable to directly detect the underlying dynamical regularities driving periodic oscillations in a dynamical nonlinear computational model of a protein-protein network. System analysis is performed using the cell cycle, a mathematically well-described complex regulatory circuit driven by external signals. By introducing an explicit time delay and using a 'tearing-and-zooming' approach the authors reduce the system to a piecewise linear system with two variables that capture the dynamics of this complex network. A key step in the analysis is the identification of functional subsystems by identifying the relations between state-variables within the model. These functional subsystems are referred to as dynamical modules operating as sensitive switches in the original complex model. By using reduced mathematical representations of the subsystems the authors derive explicit conditions on how the cell cycle dynamics depends on system parameters, and can, for the first time, analyse and prove global conditions for system stability. The approach which includes utilising biological simplifying conditions, identification of dynamical modules and mathematical reduction of the model complexity may be applicable to other well-characterised biological regulatory circuits. [Includes supplementary material].

Finite element simulation and experimental verification of ultrasonic non-destructive inspection of defects in additively manufactured materials

NASA Astrophysics Data System (ADS)

Taheri, H.; Koester, L.; Bigelow, T.; Bond, L. J.

2018-04-01

Industrial applications of additively manufactured components are increasing quickly. Adequate quality control of the parts is necessary in ensuring safety when using these materials. Base material properties, surface conditions, as well as location and size of defects are some of the main targets for nondestructive evaluation of additively manufactured parts, and the problem of adequate characterization is compounded given the challenges of complex part geometry. Numerical modeling can allow the interplay of the various factors to be studied, which can lead to improved measurement design. This paper presents a finite element simulation verified by experimental results of ultrasonic waves scattering from flat bottom holes (FBH) in additive manufacturing materials. A focused beam immersion ultrasound transducer was used for both the modeling and simulations in the additive manufactured samples. The samples were SS17 4 PH steel samples made by laser sintering in a powder bed.

Thermal - Hydraulic Behavior of Unsaturated Bentonite and Sand-Bentonite Material as Seal for Nuclear Waste Repository: Numerical Simulation of Column Experiments

NASA Astrophysics Data System (ADS)

Ballarini, E.; Graupner, B.; Bauer, S.

2015-12-01

For deep geological repositories of high-level radioactive waste (HLRW), bentonite and sand bentonite mixtures are investigated as buffer materials to form a a sealing layer. This sealing layer surrounds the canisters and experiences an initial drying due to the heat produced by HLRW and a successive re-saturation with fluid from the host rock. These complex thermal, hydraulic and mechanical processes interact and were investigated in laboratory column experiments using MX-80 clay pellets as well as a mixture of 35% sand and 65% bentonite. The aim of this study is to both understand the individual processes taking place in the buffer materials and to identify the key physical parameters that determine the material behavior under heating and hydrating conditions. For this end, detailed and process-oriented numerical modelling was applied to the experiments, simulating heat transport, multiphase flow and mechanical effects from swelling. For both columns, the same set of parameters was assigned to the experimental set-up (i.e. insulation, heater and hydration system), while the parameters of the buffer material were adapted during model calibration. A good fit between model results and data was achieved for temperature, relative humidity, water intake and swelling pressure, thus explaining the material behavior. The key variables identified by the model are the permeability and relative permeability, the water retention curve and the thermal conductivity of the buffer material. The different hydraulic and thermal behavior of the two buffer materials observed in the laboratory observations was well reproduced by the numerical model.

Towards understanding of magnetization reversal in Nd-Fe-B nanocomposites: analysis by high-throughput micromagnetic simulations

NASA Astrophysics Data System (ADS)

Erokhin, Sergey; Berkov, Dmitry; Ito, Masaaki; Kato, Akira; Yano, Masao; Michels, Andreas

2018-03-01

We demonstrate how micromagnetic simulations can be employed in order to characterize and analyze the magnetic microstructure of nanocomposites. For the example of nanocrystalline Nd-Fe-B, which is a potential material for future permanent-magnet applications, we have compared three different models for the micromagnetic analysis of this material class: (i) a description of the nanocomposite microstructure in terms of Stoner-Wohlfarth particles with and without the magnetodipolar interaction; (ii) a model based on the core-shell representation of the nanograins; (iii) the latter model including a contribution of superparamagnetic clusters. The relevant parameter spaces have been systematically scanned with the aim to establish which micromagnetic approach can most adequately describe experimental data for this material. According to our results, only the last, most sophisticated model is able to provide an excellent agreement with the measured hysteresis loop. The presented methodology is generally applicable to multiphase magnetic nanocomposites and it highligths the complex interrelationship between the microstructure, magnetic interactions, and the macroscopic magnetic properties.

Interconversion of dynamic modulus to creep compliance and relaxation modulus : numerical modeling and laboratory validation - final report.

DOT National Transportation Integrated Search

2016-09-01

Viscoelastic material functions such as time domain functions, such as, relaxation modulus and creep compliance, : or frequency domain function, such as, complex modulus can be used to characterize the linear viscoelastic behavior : of asphalt concre...

Collection Evaluation for Interdisciplinary Fields: A Comprehensive Approach.

ERIC Educational Resources Information Center

Dobson, Cynthia; And Others

1996-01-01

Collection development for interdisciplinary areas is more complex than for traditionally well-defined disciplines, so new evaluation methods are needed. This article identifies variables in interdisciplinary fields and presents a model of their typical information components. Traditional use-centered and materials-centered evaluation methods…

THERMODYNAMIC MODELING OF LIQUID AEROSOLS CONTAINING DISSOLVED ORGANICS AND ELECTROLYTES

EPA Science Inventory

Many tropospheric aerosols contain large fractions of soluble organic material, believed to derive from the oxidation of precursors such alpha-pinene. The chemical composition of aerosol organic matter is complex and not yet fully understood.

The key properties of solu...

Spatiotemporal chaos and two-dimensional dissipative rogue waves in Lugiato-Lefever model

NASA Astrophysics Data System (ADS)

Panajotov, Krassimir; Clerc, Marcel G.; Tlidi, Mustapha

2017-06-01

Driven nonlinear optical cavities can exhibit complex spatiotemporal dynamics. We consider the paradigmatic Lugiato-Lefever model describing driven nonlinear optical resonator. This model is one of the most-studied nonlinear equations in optics. It describes a large spectrum of nonlinear phenomena from bistability, to periodic patterns, localized structures, self-pulsating localized structures and to a complex spatiotemporal behavior. The model is considered also as prototype model to describe several optical nonlinear devices such as Kerr media, liquid crystals, left handed materials, nonlinear fiber cavity, and frequency comb generation. We focus our analysis on a spatiotemporal chaotic dynamics in one-dimension. We identify a route to spatiotemporal chaos through an extended quasiperiodicity. We have estimated the Kaplan-Yorke dimension that provides a measure of the strange attractor complexity. Likewise, we show that the Lugiato-Leferver equation supports rogues waves in two-dimensional settings. We characterize rogue-wave formation by computing the probability distribution of the pulse height. Contribution to the Topical Issue "Theory and Applications of the Lugiato-Lefever Equation", edited by Yanne K. Chembo, Damia Gomila, Mustapha Tlidi, Curtis R. Menyuk.

Spectroscopic comparison of effects of electron radiation on mechanical properties of two polyimides

NASA Technical Reports Server (NTRS)

Long, Edward R., Jr.; Long, Sheila Ann T.

1987-01-01

The differences in the radiation durabilities of two polyimide materials, Du Pont Kapton and General Electric Ultem, are compared. An explanation of the basic mechanisms which occur during exposure to electron radiation from analyses of infrared (IR) and electron paramagnetic resonance (EPR) spectroscopic data for each material is provided. The molecular model for Kapton was, in part, established from earlier modeling for Ultem (pp. 1293-1298 of IEEE Transactions on Nuclear Science, December 1984). Techniques for understanding the durability of one complex polymer based on the understanding of a different and equally complex polymer are demonstrated. The spectroscopic data showed that the primary radiation-generated change in the tensile properties of Ultem (a large reduction in tensile elongation) was due to crosslinking, which followed the capture by phenyl radicals of hydrogen atoms removed from gem-dimethyl groups. In contrast, the tensile properties of Kapton remained unchanged because radical-radical recombination, a self-mending process, took place.

Thermal Effects on Microstructural Heterogeneity of Inconel 718 Materials Fabricated by Electron Beam Melting

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sames, William J.; Unocic, Kinga A.; Dehoff, Ryan R.

2014-07-28

Additive manufacturing (AM) technologies, also known as 3D printing, have demonstrated the potential to fabricate complex geometrical components, but the resulting microstructures and mechanical properties of these materials are not well understood due to unique and complex thermal cycles observed during processing. The electron beam melting (EBM) process is unique because the powder bed temperature can be elevated and maintained at temperatures over 1000 °C for the duration of the process. This results in three specific stages of microstructural phase evolution: (a) rapid cool down from the melting temperature to the process temperature, (b) extended hold at the process temperature,more » and (c) slow cool down to the room temperature. In this work, the mechanisms for reported microstructural differences in EBM are rationalized for Inconel 718 based on measured thermal cycles, preliminary thermal modeling, and computational thermodynamics models. The relationship between processing parameters, solidification microstructure, interdendritic segregation, and phase precipitation (δ, γ´, and γ´´) are discussed.« less

Initial conditions and modeling for simulations of shock driven turbulent material mixing

DOE PAGES

Grinstein, Fernando F.

2016-11-17

Here, we focus on the simulation of shock-driven material mixing driven by flow instabilities and initial conditions (IC). Beyond complex multi-scale resolution issues of shocks and variable density turbulence, me must address the equally difficult problem of predicting flow transition promoted by energy deposited at the material interfacial layer during the shock interface interactions. Transition involves unsteady large-scale coherent-structure dynamics capturable by a large eddy simulation (LES) strategy, but not by an unsteady Reynolds-Averaged Navier–Stokes (URANS) approach based on developed equilibrium turbulence assumptions and single-point-closure modeling. On the engineering end of computations, such URANS with reduced 1D/2D dimensionality and coarsermore » grids, tend to be preferred for faster turnaround in full-scale configurations.« less

Two-dimensional finite element heat transfer model of softwood. Part III, Effect of moisture content on thermal conductivity

Treesearch

Hongmei Gu; John F. Hunt

2007-01-01

The anisotropy of wood creates a complex problem for solving heat and mass transfer problems that require analyses be based on fundamental material properties of the wood structure. Most heat transfer models for softwood use average thermal properties across either the radial or tangential direction and do not differentiate the effects of cellular alignment or...

A calcium-driven mechanochemical model for prediction of force generation in smooth muscle.

PubMed

Murtada, Sae-Il; Kroon, Martin; Holzapfel, Gerhard A

2010-12-01

A new model for the mechanochemical response of smooth muscle is presented. The focus is on the response of the actin-myosin complex and on the related generation of force (or stress). The chemical (kinetic) model describes the cross-bridge interactions with the thin filament in which the calcium-dependent myosin phosphorylation is the only regulatory mechanism. The new mechanical model is based on Hill's three-component model and it includes one internal state variable that describes the contraction/relaxation of the contractile units. It is characterized by a strain-energy function and an evolution law incorporating only a few material parameters with clear physical meaning. The proposed model satisfies the second law of thermodynamics. The results of the combined coupled model are broadly consistent with isometric and isotonic experiments on smooth muscle tissue. The simulations suggest that the matrix in which the actin-myosin complex is embedded does have a viscous property. It is straightforward for implementation into a finite element program in order to solve more complex boundary-value problems such as the control of short-term changes in lumen diameter of arteries due to mechanochemical signals.

A finite element model of rigid body structures actuated by dielectric elastomer actuators

NASA Astrophysics Data System (ADS)

Simone, F.; Linnebach, P.; Rizzello, G.; Seelecke, S.

2018-06-01

This paper presents on finite element (FE) modeling and simulation of dielectric elastomer actuators (DEAs) coupled with articulated structures. DEAs have proven to represent an effective transduction technology for the realization of large deformation, low-power consuming, and fast mechatronic actuators. However, the complex dynamic behavior of the material, characterized by nonlinearities and rate-dependent phenomena, makes it difficult to accurately model and design DEA systems. The problem is further complicated in case the DEA is used to activate articulated structures, which increase both system complexity and implementation effort of numerical simulation models. In this paper, we present a model based tool which allows to effectively implement and simulate complex articulated systems actuated by DEAs. A first prototype of a compact switch actuated by DEA membranes is chosen as reference study to introduce the methodology. The commercially available FE software COMSOL is used for implementing and coupling a physics-based dynamic model of the DEA with the external structure, i.e., the switch. The model is then experimentally calibrated and validated in both quasi-static and dynamic loading conditions. Finally, preliminary results on how to use the simulation tool to optimize the design are presented.

Size effects of 109° domain walls in rhombohedral barium titanate single crystals—A molecular statics analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Endres, Florian, E-mail: florian.endres@ltm.uni-erlangen.de; Steinmann, Paul, E-mail: paul.steinmann@ltm.uni-erlangen.de

2016-01-14

Ferroelectric functional materials are of great interest in science and technology due to their electromechanically coupled material properties. Therefore, ferroelectrics, such as barium titanate, are modeled and simulated at the continuum scale as well as at the atomistic scale. Due to recent advancements in related manufacturing technologies the modeling and simulation of smart materials at the nanometer length scale is getting more important not only to predict but also fundamentally understand the complex material behavior of such materials. In this study, we analyze the size effects of 109° nanodomain walls in ferroelectric barium titanate single crystals in the rhombohedral phasemore » using a recently proposed extended molecular statics algorithm. We study the impact of domain thicknesses on the spontaneous polarization, the coercive field, and the lattice constants. Moreover, we discuss how the electromechanical coupling of an applied electric field and the introduced strain in the converse piezoelectric effect is affected by the thickness of nanodomains.« less

Dynamics of bubble collapse under vessel confinement in 2D hydrodynamic experiments

NASA Astrophysics Data System (ADS)

Shpuntova, Galina; Austin, Joanna

2013-11-01

One trauma mechanism in biomedical treatment techniques based on the application of cumulative pressure pulses generated either externally (as in shock-wave lithotripsy) or internally (by laser-induced plasma) is the collapse of voids. However, prediction of void-collapse driven tissue damage is a challenging problem, involving complex and dynamic thermomechanical processes in a heterogeneous material. We carry out a series of model experiments to investigate the hydrodynamic processes of voids collapsing under dynamic loading in configurations designed to model cavitation with vessel confinement. The baseline case of void collapse near a single interface is also examined. Thin sheets of tissue-surrogate polymer materials with varying acoustic impedance are used to create one or two parallel material interfaces near the void. Shadowgraph photography and two-color, single-frame particle image velocimetry quantify bubble collapse dynamics including jetting, interface dynamics and penetration, and the response of the surrounding material. Research supported by NSF Award #0954769, ``CAREER: Dynamics and damage of void collapse in biological materials under stress wave loading.''

A computational model of spatial visualization capacity.

PubMed

Lyon, Don R; Gunzelmann, Glenn; Gluck, Kevin A

2008-09-01

Visualizing spatial material is a cornerstone of human problem solving, but human visualization capacity is sharply limited. To investigate the sources of this limit, we developed a new task to measure visualization accuracy for verbally-described spatial paths (similar to street directions), and implemented a computational process model to perform it. In this model, developed within the Adaptive Control of Thought-Rational (ACT-R) architecture, visualization capacity is limited by three mechanisms. Two of these (associative interference and decay) are longstanding characteristics of ACT-R's declarative memory. A third (spatial interference) is a new mechanism motivated by spatial proximity effects in our data. We tested the model in two experiments, one with parameter-value fitting, and a replication without further fitting. Correspondence between model and data was close in both experiments, suggesting that the model may be useful for understanding why visualizing new, complex spatial material is so difficult.

Model improvements to simulate charging in SEM

NASA Astrophysics Data System (ADS)

Arat, K. T.; Klimpel, T.; Hagen, C. W.

2018-03-01

Charging of insulators is a complex phenomenon to simulate since the accuracy of the simulations is very sensitive to the interaction of electrons with matter and electric fields. In this study, we report model improvements for a previously developed Monte-Carlo simulator to more accurately simulate samples that charge. The improvements include both modelling of low energy electron scattering and charging of insulators. The new first-principle scattering models provide a more realistic charge distribution cloud in the material, and a better match between non-charging simulations and experimental results. Improvements on charging models mainly focus on redistribution of the charge carriers in the material with an induced conductivity (EBIC) and a breakdown model, leading to a smoother distribution of the charges. Combined with a more accurate tracing of low energy electrons in the electric field, we managed to reproduce the dynamically changing charging contrast due to an induced positive surface potential.

Multi-phase-field modeling of anisotropic crack propagation for polycrystalline materials

NASA Astrophysics Data System (ADS)

Nguyen, Thanh-Tung; Réthoré, Julien; Yvonnet, Julien; Baietto, Marie-Christine

2017-08-01

A new multi-phase-field method is developed for modeling the fracture of polycrystals at the microstructural level. Inter and transgranular cracking, as well as anisotropic effects of both elasticity and preferential cleavage directions within each randomly oriented crystal are taken into account. For this purpose, the proposed phase field formulation includes: (a) a smeared description of grain boundaries as cohesive zones avoiding defining an additional phase for grains; (b) an anisotropic phase field model; (c) a multi-phase field formulation where each preferential cleavage direction is associated with a damage (phase field) variable. The obtained framework allows modeling interactions and competition between grains and grain boundary cracks, as well as their effects on the effective response of the material. The proposed model is illustrated through several numerical examples involving a full description of complex crack initiation and propagation within 2D and 3D models of polycrystals.

Development of a framework for quantifying the environmental impacts of urban development and construction practices.

PubMed

Li, Ke; Zhang, Peng; Crittenden, John C; Guhathakurta, Subhrajit; Chen, Yongsheng; Fernando, Harindra; Sawhney, Anil; McCartney, Peter; Grimm, Nancy; Kahhat, Ramzy; Joshi, Himanshu; Konjevod, Goran; Choi, Yu-Jin; Fonseca, Ernesto; Allenby, Braden; Gerrity, Daniel; Torrens, Paul M

2007-07-15

To encourage sustainable development, engineers and scientists need to understand the interactions among social decision-making, development and redevelopment, land, energy and material use, and their environmental impacts. In this study, a framework that connects these interactions was proposed to guide more sustainable urban planning and construction practices. Focusing on the rapidly urbanizing setting of Phoenix, Arizona, complexity models and deterministic models were assembled as a metamodel, which is called Sustainable Futures 2100 and were used to predict land use and development, to quantify construction material demands, to analyze the life cycle environmental impacts, and to simulate future ground-level ozone formation.

Application of NASTRAN to TFTR toroidal field coil structures

NASA Technical Reports Server (NTRS)

Chen, S. J.; Lee, E.

1978-01-01

The primary applied loads on the TF coils were electromagnetic and thermal. The complex structure and the tremendous applied loads necessitated computer type of solutions for the design problems. In the early stage of the TF coil design, many simplified finite element models were developed for the purpose of investigating the effects of material properties, supporting schemes, and coil case material on the stress levels in the case and in the copper coil. In the more sophisticated models that followed the parametric and scoping studies, the isoparametric elements, such as QUAD4, HEX8, and HEXA, were used. The analysis results from using these finite element models and the NASTRAN system were considered accurate enough to provide timely design information.

Dynamics of a DNA Gel

NASA Astrophysics Data System (ADS)

Adhikari, Ramesh; Bhattacharya, Aniket; Dogariu, Aristide

We study in silico the properties of a gel consisting of DNA strands (modeled as semi-flexible chains) and linkers of varying flexibility, length, and topology. These linkers are envisioned and modeled as active components with additional attributes so as to mimic properties of a synthetic DNA gel containing motor proteins. We use Brownian dynamics to directly obtain frequency dependent complex shear moduli of the gel. We further carry out force spectroscopy on these computer generated gels and study the relaxation properties as a function of the important parameters of the model, e.g., densities and relative ratios of the DNAs and the linkers, the average life time of a link, etc. Our studies are relevant for designing synthetic bio-materials for both materials and medical applications.

Modeling of Heat Transfer and Ablation of Refractory Material Due to Rocket Plume Impingement

NASA Technical Reports Server (NTRS)

Harris, Michael F.; Vu, Bruce T.

2012-01-01

CR Tech's Thermal Desktop-SINDA/FLUINT software was used in the thermal analysis of a flame deflector design for Launch Complex 39B at Kennedy Space Center, Florida. The analysis of the flame deflector takes into account heat transfer due to plume impingement from expected vehicles to be launched at KSC. The heat flux from the plume was computed using computational fluid dynamics provided by Ames Research Center in Moffet Field, California. The results from the CFD solutions were mapped onto a 3-D Thermal Desktop model of the flame deflector using the boundary condition mapping capabilities in Thermal Desktop. The ablation subroutine in SINDA/FLUINT was then used to model the ablation of the refractory material.

Self-consistent clustering analysis: an efficient multiscale scheme for inelastic heterogeneous materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Z.; Bessa, M. A.; Liu, W.K.

A predictive computational theory is shown for modeling complex, hierarchical materials ranging from metal alloys to polymer nanocomposites. The theory can capture complex mechanisms such as plasticity and failure that span across multiple length scales. This general multiscale material modeling theory relies on sound principles of mathematics and mechanics, and a cutting-edge reduced order modeling method named self-consistent clustering analysis (SCA) [Zeliang Liu, M.A. Bessa, Wing Kam Liu, “Self-consistent clustering analysis: An efficient multi-scale scheme for inelastic heterogeneous materials,” Comput. Methods Appl. Mech. Engrg. 306 (2016) 319–341]. SCA reduces by several orders of magnitude the computational cost of micromechanical andmore » concurrent multiscale simulations, while retaining the microstructure information. This remarkable increase in efficiency is achieved with a data-driven clustering method. Computationally expensive operations are performed in the so-called offline stage, where degrees of freedom (DOFs) are agglomerated into clusters. The interaction tensor of these clusters is computed. In the online or predictive stage, the Lippmann-Schwinger integral equation is solved cluster-wise using a self-consistent scheme to ensure solution accuracy and avoid path dependence. To construct a concurrent multiscale model, this scheme is applied at each material point in a macroscale structure, replacing a conventional constitutive model with the average response computed from the microscale model using just the SCA online stage. A regularized damage theory is incorporated in the microscale that avoids the mesh and RVE size dependence that commonly plagues microscale damage calculations. The SCA method is illustrated with two cases: a carbon fiber reinforced polymer (CFRP) structure with the concurrent multiscale model and an application to fatigue prediction for additively manufactured metals. For the CFRP problem, a speed up estimated to be about 43,000 is achieved by using the SCA method, as opposed to FE2, enabling the solution of an otherwise computationally intractable problem. The second example uses a crystal plasticity constitutive law and computes the fatigue potency of extrinsic microscale features such as voids. This shows that local stress and strain are capture sufficiently well by SCA. This model has been incorporated in a process-structure-properties prediction framework for process design in additive manufacturing.« less

Mesoscale Fracture Analysis of Multiphase Cementitious Composites Using Peridynamics

PubMed Central

Yaghoobi, Amin; Chorzepa, Mi G.; Kim, S. Sonny; Durham, Stephan A.

2017-01-01

Concrete is a complex heterogeneous material, and thus, it is important to develop numerical modeling methods to enhance the prediction accuracy of the fracture mechanism. In this study, a two-dimensional mesoscale model is developed using a non-ordinary state-based peridynamic (NOSBPD) method. Fracture in a concrete cube specimen subjected to pure tension is studied. The presence of heterogeneous materials consisting of coarse aggregates, interfacial transition zones, air voids and cementitious matrix is characterized as particle points in a two-dimensional mesoscale model. Coarse aggregates and voids are generated using uniform probability distributions, while a statistical study is provided to comprise the effect of random distributions of constituent materials. In obtaining the steady-state response, an incremental and iterative solver is adopted for the dynamic relaxation method. Load-displacement curves and damage patterns are compared with available experimental and finite element analysis (FEA) results. Although the proposed model uses much simpler material damage models and discretization schemes, the load-displacement curves show no difference from the FEA results. Furthermore, no mesh refinement is necessary, as fracture is inherently characterized by bond breakages. Finally, a sensitivity study is conducted to understand the effect of aggregate volume fraction and porosity on the load capacity of the proposed mesoscale model. PMID:28772518

ICME — A Mere Coupling of Models or a Discipline of Its Own?

NASA Astrophysics Data System (ADS)

Bambach, Markus; Schmitz, Georg J.; Prahl, Ulrich

Technically, ICME — Integrated computational materials engineering — is an approach for solving advanced engineering problems related to the design of new materials and processes by combining individual materials and process models. The combination of models by now is mainly achieved by manual transformation of the output of a simulation to form the input to a subsequent one. This subsequent simulation is either performed at a different length scale or constitutes a subsequent step along the process chain. Is ICME thus just a synonym for the coupling of simulations? In fact, most ICME publications up to now are examples of the joint application of selected models and software codes to a specific problem. However, from a systems point of view, the coupling of individual models and/or software codes across length scales and along material processing chains leads to highly complex meta-models. Their viability has to be ensured by joint efforts from science, industry, software developers and independent organizations. This paper identifies some developments that seem necessary to make future ICME simulations viable, sustainable and broadly accessible and accepted. The main conclusion is that ICME is more than a multi-disciplinary subject but a discipline of its own, for which a generic structural framework has to be elaborated and established.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Livescu, Veronica; Bronkhorst, Curt Allan; Vander Wiel, Scott Alan

Many challenges exist with regard to understanding and representing complex physical processes involved with ductile damage and failure in polycrystalline metallic materials. Currently, the ability to accurately predict the macroscale ductile damage and failure response of metallic materials is lacking. Research at Los Alamos National Laboratory (LANL) is aimed at building a coupled experimental and computational methodology that supports the development of predictive damage capabilities by: capturing real distributions of microstructural features from real material and implementing them as digitally generated microstructures in damage model development; and, distilling structure-property information to link microstructural details to damage evolution under a multitudemore » of loading states.« less

A multi-species exchange model for fully fluctuating polymer field theory simulations.

PubMed

Düchs, Dominik; Delaney, Kris T; Fredrickson, Glenn H

2014-11-07

Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.

Anisotropic modeling and joint-MAP stitching for improved ultrasound model-based iterative reconstruction of large and thick specimens

DOE Office of Scientific and Technical Information (OSTI.GOV)

Almansouri, Hani; Venkatakrishnan, Singanallur V.; Clayton, Dwight A.

One-sided non-destructive evaluation (NDE) is widely used to inspect materials, such as concrete structures in nuclear power plants (NPP). A widely used method for one-sided NDE is the synthetic aperture focusing technique (SAFT). The SAFT algorithm produces reasonable results when inspecting simple structures. However, for complex structures, such as heavily reinforced thick concrete structures, SAFT results in artifacts and hence there is a need for a more sophisticated inversion technique. Model-based iterative reconstruction (MBIR) algorithms, which are typically equivalent to regularized inversion techniques, offer a powerful framework to incorporate complex models for the physics, detector miscalibrations and the materials beingmore » imaged to obtain high quality reconstructions. Previously, we have proposed an ultrasonic MBIR method that signifcantly improves reconstruction quality compared to SAFT. However, the method made some simplifying assumptions on the propagation model and did not disucss ways to handle data that is obtained by raster scanning a system over a surface to inspect large regions. In this paper, we propose a novel MBIR algorithm that incorporates an anisotropic forward model and allows for the joint processing of data obtained from a system that raster scans a large surface. We demonstrate that the new MBIR method can produce dramatic improvements in reconstruction quality compared to SAFT and suppresses articfacts compared to the perviously presented MBIR approach.« less

Anisotropic modeling and joint-MAP stitching for improved ultrasound model-based iterative reconstruction of large and thick specimens

NASA Astrophysics Data System (ADS)

Almansouri, Hani; Venkatakrishnan, Singanallur; Clayton, Dwight; Polsky, Yarom; Bouman, Charles; Santos-Villalobos, Hector

2018-04-01

One-sided non-destructive evaluation (NDE) is widely used to inspect materials, such as concrete structures in nuclear power plants (NPP). A widely used method for one-sided NDE is the synthetic aperture focusing technique (SAFT). The SAFT algorithm produces reasonable results when inspecting simple structures. However, for complex structures, such as heavily reinforced thick concrete structures, SAFT results in artifacts and hence there is a need for a more sophisticated inversion technique. Model-based iterative reconstruction (MBIR) algorithms, which are typically equivalent to regularized inversion techniques, offer a powerful framework to incorporate complex models for the physics, detector miscalibrations and the materials being imaged to obtain high quality reconstructions. Previously, we have proposed an ultrasonic MBIR method that signifcantly improves reconstruction quality compared to SAFT. However, the method made some simplifying assumptions on the propagation model and did not disucss ways to handle data that is obtained by raster scanning a system over a surface to inspect large regions. In this paper, we propose a novel MBIR algorithm that incorporates an anisotropic forward model and allows for the joint processing of data obtained from a system that raster scans a large surface. We demonstrate that the new MBIR method can produce dramatic improvements in reconstruction quality compared to SAFT and suppresses articfacts compared to the perviously presented MBIR approach.

Static SPME sampling of VOCs emitted from indoor building materials: prediction of calibration curves of single compounds for two different emission cells.

PubMed

Mocho, Pierre; Desauziers, Valérie

2011-05-01

Solid-phase microextraction (SPME) is a powerful technique, easy to implement for on-site static sampling of indoor VOCs emitted by building materials. However, a major constraint lies in the establishment of calibration curves which requires complex generation of standard atmospheres. Thus, the purpose of this paper is to propose a model to predict adsorption kinetics (i.e., calibration curves) of four model VOCs. The model is based on Fick's laws for the gas phase and on the equilibrium or the solid diffusion model for the adsorptive phase. Two samplers (the FLEC® and a home-made cylindrical emission cell), coupled to SPME for static sampling of material emissions, were studied. A good agreement between modeling and experimental data is observed and results show the influence of sampling rate on mass transfer mode in function of sample volume. The equilibrium model is adapted to quite large volume sampler (cylindrical cell) while the solid diffusion model is dedicated to small volume sampler (FLEC®). The limiting steps of mass transfer are the diffusion in gas phase for the cylindrical cell and the pore surface diffusion for the FLEC®. In the future, this modeling approach could be a useful tool for time-saving development of SPME to study building material emission in static mode sampling.

Measurement of complex permittivities of biological materials and human skin in vivo in the frequency band

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghodgaonkar, D.K.

1987-01-01

A new method, namely, modified infinite sample method, has been developed which is particularly suitable for millimeter-wave dielectric measurements of biological materials. In this method, an impedance transformer is used which reduces the reflectivity of the biological sample. Because of the effect of introducing impendance transformer, the measured reflection coefficients are more sensitive to the complex permittivities of biological samples. For accurate measurement of reflection coefficients, two automated measurment systems were developed which cover the frequencies range of 26.5-60 GHz. An uncertainty analysis was performed to get an estimate of the errors in the measured complex permittivities. The dielectric propertiesmore » were measured for 10% saline solution, whole human blood, 200 mg/ml bovine serum albumin (BSA) solution and suspension of Saccharomyces cerevisiae cells. The Maxwell-Fricke equation, which is derived from dielectric mixture theory, was used for determination bound water in BSA solution. The results of all biological samples were interpreted by fitting Debye relaxation and Cole-Cole model. It is observed that the dielectric data for the biological materials can be explained on the basis of Debye relaxation of water molecule.« less

Modeling Earth's Climate

ERIC Educational Resources Information Center

Pallant, Amy; Lee, Hee-Sun; Pryputniewicz, Sara

2012-01-01

Systems thinking suggests that one can best understand a complex system by studying the interrelationships of its component parts rather than looking at the individual parts in isolation. With ongoing concern about the effects of climate change, using innovative materials to help students understand how Earth's systems connect with each other is…

Design criteria for extraction with chemical reaction and liquid membrane permeation

NASA Technical Reports Server (NTRS)

Bart, H. J.; Bauer, A.; Lorbach, D.; Marr, R.

1988-01-01

The design criteria for heterogeneous chemical reactions in liquid/liquid systems formally correspond to those of classical physical extraction. More complex models are presented which describe the material exchange at the individual droplets in an extraction with chemical reaction and in liquid membrane permeation.

Fast Physically Accurate Rendering of Multimodal Signatures of Distributed Fracture in Heterogeneous Materials.

PubMed

Visell, Yon

2015-04-01

This paper proposes a fast, physically accurate method for synthesizing multimodal, acoustic and haptic, signatures of distributed fracture in quasi-brittle heterogeneous materials, such as wood, granular media, or other fiber composites. Fracture processes in these materials are challenging to simulate with existing methods, due to the prevalence of large numbers of disordered, quasi-random spatial degrees of freedom, representing the complex physical state of a sample over the geometric volume of interest. Here, I develop an algorithm for simulating such processes, building on a class of statistical lattice models of fracture that have been widely investigated in the physics literature. This algorithm is enabled through a recently published mathematical construction based on the inverse transform method of random number sampling. It yields a purely time domain stochastic jump process representing stress fluctuations in the medium. The latter can be readily extended by a mean field approximation that captures the averaged constitutive (stress-strain) behavior of the material. Numerical simulations and interactive examples demonstrate the ability of these algorithms to generate physically plausible acoustic and haptic signatures of fracture in complex, natural materials interactively at audio sampling rates.

Radiometric Measurements of the Thermal Conductivity of Complex Planetary-like Materials

NASA Astrophysics Data System (ADS)

Piqueux, S.; Christensen, P. R.

2012-12-01

Planetary surface temperatures and thermal inertias are controlled by the physical and compositional characteristics of the surface layer material, which result from current and past geological activity. For this reason, temperature measurements are often acquired because they provide fundamental constraints on the geological history and habitability. Examples of regolith properties affecting surface temperatures and inertias are: grain sizes and mixture ratios, solid composition in the case of ices, presence of cement between grains, regolith porosity, grain roughness, material layering etc.. Other important factors include volatile phase changes, and endogenic or exogenic heat sources (i.e. geothermal heat flow, impact-related heat, biological activity etc.). In the case of Mars, the multitude of instruments observing the surface temperature at different spatial and temporal resolutions (i.e. IRTM, Thermoskan, TES, MiniTES, THEMIS, MCS, REMS, etc.) in conjunction with other instruments allows us to probe and characterize the thermal properties of the surface layer with an unprecedented resolution. While the derivation of thermal inertia values from temperature measurements is routinely performed by well-established planetary regolith numerical models, constraining the physical properties of the surface layer from thermal inertia values requires the additional step of laboratory measurements. The density and specific heat are usually constant and sufficiently well known for common geological materials, but the bulk thermal conductivity is highly variable as a function of the physical characteristics of the regolith. Most laboratory designs do not allow an investigation of the thermal conductivity of complex regolith configurations similar to those observed on planetary surfaces (i.e. cemented material, large grains, layered material, and temperature effects) because the samples are too small and need to be soft to insert heating or measuring devices. For this reason, we have built a new type of apparatus to measure the thermal conductivity of sample significantly larger than previous apparatus under planetary conditions of atmosphere and gas composition. Samples' edges are cooled down from room to LN2 temperature and the surface material temperature is recorded by an infrared camera without inserting thermocouples or heat sources. Sample surface cooling trends are fit with finite element models of heat transfer to retrieve the material thermal conductivity. Preliminary results confirm independent numerical modeling results predicting the thermal conductivity of complex materials: the thermal inertia of particulate material under Mars conditions is temperature-dependent, small amounts of cements significantly increase the bulk conductivity and inertia of particulate material, and one-grain-thick armors similar to those observed by the Mars Exploration Rovers behave like a thin highly conductive layer that does not significantly influence apparent thermal inertias. These results are used to further our interpretation of Martian temperature observations. For example local amounts of subsurface water ice or the fraction of cementing phase in the global Martian duricrust can be constrained; the search for subtle changes in near-surface heat flow can be performed more accurately, and surface thermal inertias under various atmospheric conditions of pressure and gas composition can be predicted.

Modeling of long-term fatigue damage of soft tissue with stress softening and permanent set effects

PubMed Central

Martin, Caitlin; Sun, Wei

2012-01-01

One of the major failure modes of bioprosthetic heart valves is non-calcific structural deterioration due to fatigue of the tissue leaflets. Experimental methods to characterize tissue fatigue properties are complex and time-consuming. A constitutive fatigue model that could be calibrated by isolated material tests would be ideal for investigating the effects of more complex loading conditions. However, there is a lack of tissue fatigue damage models in the literature. To address these limitations, in this study, a phenomenological constitutive model was developed to describe the stress softening and permanent set effects of tissue subjected to long-term cyclic loading. The model was used to capture characteristic uniaxial fatigue data for glutaraldehyde-treated bovine pericardium and was then implemented into finite element software. The simulated fatigue response agreed well with the experimental data and thus demonstrates feasibility of this approach. PMID:22945802

Gaussian process-based surrogate modeling framework for process planning in laser powder-bed fusion additive manufacturing of 316L stainless steel

DOE PAGES

Tapia, Gustavo; Khairallah, Saad A.; Matthews, Manyalibo J.; ...

2017-09-22

Here, Laser Powder-Bed Fusion (L-PBF) metal-based additive manufacturing (AM) is complex and not fully understood. Successful processing for one material, might not necessarily apply to a different material. This paper describes a workflow process that aims at creating a material data sheet standard that describes regimes where the process can be expected to be robust. The procedure consists of building a Gaussian process-based surrogate model of the L-PBF process that predicts melt pool depth in single-track experiments given a laser power, scan speed, and laser beam size combination. The predictions are then mapped onto a power versus scan speed diagrammore » delimiting the conduction from the keyhole melting controlled regimes. This statistical framework is shown to be robust even for cases where experimental training data might be suboptimal in quality, if appropriate physics-based filters are applied. Additionally, it is demonstrated that a high-fidelity simulation model of L-PBF can equally be successfully used for building a surrogate model, which is beneficial since simulations are getting more efficient and are more practical to study the response of different materials, than to re-tool an AM machine for new material powder.« less

Gaussian process-based surrogate modeling framework for process planning in laser powder-bed fusion additive manufacturing of 316L stainless steel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tapia, Gustavo; Khairallah, Saad A.; Matthews, Manyalibo J.

Here, Laser Powder-Bed Fusion (L-PBF) metal-based additive manufacturing (AM) is complex and not fully understood. Successful processing for one material, might not necessarily apply to a different material. This paper describes a workflow process that aims at creating a material data sheet standard that describes regimes where the process can be expected to be robust. The procedure consists of building a Gaussian process-based surrogate model of the L-PBF process that predicts melt pool depth in single-track experiments given a laser power, scan speed, and laser beam size combination. The predictions are then mapped onto a power versus scan speed diagrammore » delimiting the conduction from the keyhole melting controlled regimes. This statistical framework is shown to be robust even for cases where experimental training data might be suboptimal in quality, if appropriate physics-based filters are applied. Additionally, it is demonstrated that a high-fidelity simulation model of L-PBF can equally be successfully used for building a surrogate model, which is beneficial since simulations are getting more efficient and are more practical to study the response of different materials, than to re-tool an AM machine for new material powder.« less

Phase field modeling of rapid crystallization in the phase-change material AIST

NASA Astrophysics Data System (ADS)

Tabatabaei, Fatemeh; Boussinot, Guillaume; Spatschek, Robert; Brener, Efim A.; Apel, Markus

2017-07-01

We carry out phase field modeling as a continuum simulation technique in order to study rapid crystallization processes in the phase-change material AIST (Ag4In3Sb67Te26). In particular, we simulate the spatio-temporal evolution of the crystallization of a molten area of the phase-change material embedded in a layer stack. The simulation model is adapted to the experimental conditions used for recent measurements of crystallization rates by a laser pulse technique. Simulations are performed for substrate temperatures close to the melting temperature of AIST down to low temperatures when an amorphous state is involved. The design of the phase field model using the thin interface limit allows us to retrieve the two limiting regimes of interface controlled (low temperatures) and thermal transport controlled (high temperatures) dynamics. Our simulations show that, generically, the crystallization velocity presents a maximum in the intermediate regime where both the interface mobility and the thermal transport, through the molten area as well as through the layer stack, are important. Simulations reveal the complex interplay of all different contributions. This suggests that the maximum switching velocity depends not only on material properties but also on the precise design of the thin film structure into which the phase-change material is embedded.

Simulation of groundwater flow in the glacial aquifer system of northeastern Wisconsin with variable model complexity

USGS Publications Warehouse

Juckem, Paul F.; Clark, Brian R.; Feinstein, Daniel T.

2017-05-04

The U.S. Geological Survey, National Water-Quality Assessment seeks to map estimated intrinsic susceptibility of the glacial aquifer system of the conterminous United States. Improved understanding of the hydrogeologic characteristics that explain spatial patterns of intrinsic susceptibility, commonly inferred from estimates of groundwater age distributions, is sought so that methods used for the estimation process are properly equipped. An important step beyond identifying relevant hydrogeologic datasets, such as glacial geology maps, is to evaluate how incorporation of these resources into process-based models using differing levels of detail could affect resulting simulations of groundwater age distributions and, thus, estimates of intrinsic susceptibility.This report describes the construction and calibration of three groundwater-flow models of northeastern Wisconsin that were developed with differing levels of complexity to provide a framework for subsequent evaluations of the effects of process-based model complexity on estimations of groundwater age distributions for withdrawal wells and streams. Preliminary assessments, which focused on the effects of model complexity on simulated water levels and base flows in the glacial aquifer system, illustrate that simulation of vertical gradients using multiple model layers improves simulated heads more in low-permeability units than in high-permeability units. Moreover, simulation of heterogeneous hydraulic conductivity fields in coarse-grained and some fine-grained glacial materials produced a larger improvement in simulated water levels in the glacial aquifer system compared with simulation of uniform hydraulic conductivity within zones. The relation between base flows and model complexity was less clear; however, the relation generally seemed to follow a similar pattern as water levels. Although increased model complexity resulted in improved calibrations, future application of the models using simulated particle tracking is anticipated to evaluate if these model design considerations are similarly important for understanding the primary modeling objective - to simulate reasonable groundwater age distributions.

The formation and study of titanium, zirconium, and hafnium complexes

NASA Technical Reports Server (NTRS)

Wilson, Bobby; Sarin, Sam; Smith, Laverne; Wilson, Melanie

1989-01-01

Research involves the preparation and characterization of a series of Ti, Zr, Hf, TiO, and HfO complexes using the poly(pyrazole) borates as ligands. The study will provide increased understanding of the decomposition of these coordination compounds which may lead to the production of molecular oxygen on the Moon from lunar materials such as ilmenite and rutile. The model compounds are investigated under reducing conditions of molecular hydrogen by use of a high temperature/pressure stainless steel autoclave reactor and by thermogravimetric analysis.

Strategy for Texture Management in Metals Additive Manufacturing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kirka, Michael M.; Lee, Yousub; Greeley, Duncan A.

Additive manufacturing (AM) technologies have long been recognized for their ability to fabricate complex geometric components directly from models conceptualized through computers, allowing for complicated designs and assemblies to be fabricated at lower costs, with shorter time to market, and improved function. Lacking behind the design complexity aspect is the ability to fully exploit AM processes for control over texture within AM components. Currently, standard heat-fill strategies utilized in AM processes result in largely columnar grain structures. Here, we propose a point heat source fill for the electron beam melting (EBM) process through which the texture in AM materials canmore » be controlled. Using this point heat source strategy, the ability to form either columnar or equiaxed grain structures upon solidification through changes in the process parameters associated with the point heat source fill is demonstrated for the nickel-base superalloy, Inconel 718. Mechanically, the material is demonstrated to exhibit either anisotropic properties for the columnar-grained material fabricated through using the standard raster scan of the EBM process or isotropic properties for the equiaxed material fabricated using the point heat source fill.« less

Strategy for Texture Management in Metals Additive Manufacturing

DOE PAGES

Kirka, Michael M.; Lee, Yousub; Greeley, Duncan A.; ...

2017-01-31

Additive manufacturing (AM) technologies have long been recognized for their ability to fabricate complex geometric components directly from models conceptualized through computers, allowing for complicated designs and assemblies to be fabricated at lower costs, with shorter time to market, and improved function. Lacking behind the design complexity aspect is the ability to fully exploit AM processes for control over texture within AM components. Currently, standard heat-fill strategies utilized in AM processes result in largely columnar grain structures. Here, we propose a point heat source fill for the electron beam melting (EBM) process through which the texture in AM materials canmore » be controlled. Using this point heat source strategy, the ability to form either columnar or equiaxed grain structures upon solidification through changes in the process parameters associated with the point heat source fill is demonstrated for the nickel-base superalloy, Inconel 718. Mechanically, the material is demonstrated to exhibit either anisotropic properties for the columnar-grained material fabricated through using the standard raster scan of the EBM process or isotropic properties for the equiaxed material fabricated using the point heat source fill.« less

Small strain multiphase-field model accounting for configurational forces and mechanical jump conditions

NASA Astrophysics Data System (ADS)

Schneider, Daniel; Schoof, Ephraim; Tschukin, Oleg; Reiter, Andreas; Herrmann, Christoph; Schwab, Felix; Selzer, Michael; Nestler, Britta

2018-03-01

Computational models based on the phase-field method have become an essential tool in material science and physics in order to investigate materials with complex microstructures. The models typically operate on a mesoscopic length scale resolving structural changes of the material and provide valuable information about the evolution of microstructures and mechanical property relations. For many interesting and important phenomena, such as martensitic phase transformation, mechanical driving forces play an important role in the evolution of microstructures. In order to investigate such physical processes, an accurate calculation of the stresses and the strain energy in the transition region is indispensable. We recall a multiphase-field elasticity model based on the force balance and the Hadamard jump condition at the interface. We show the quantitative characteristics of the model by comparing the stresses, strains and configurational forces with theoretical predictions in two-phase cases and with results from sharp interface calculations in a multiphase case. As an application, we choose the martensitic phase transformation process in multigrain systems and demonstrate the influence of the local homogenization scheme within the transition regions on the resulting microstructures.

Fundamental considerations in dynamic fracture in nuclear materials

NASA Astrophysics Data System (ADS)

Cady, Carl; Eastwood, David; Bourne, Neil; Pei, Ruizhi; Mummery, Paul; Rau, Christoph

2017-06-01

The structural integrity of components used in nuclear power plants is the biggest concern of operators. A diverse range of materials, loading, prior histories and environmental conditions, leads to a complex operating environment. An experimental technique has been developed to characterize brittle materials and using linear elastic fracture mechanics, has given accurate measurements of the fracture toughness of materials. X-ray measurements were used to track the crack front as a function of loading parameters as well as determine the crack surface area as loads increased. This X-ray tomographic study of dynamic fracture in beryllium indicates the onset of damage within the target as load is increased. Similarly, measurements on nuclear graphite were conducted to evaluate the technique. This new, quantitative information obtained using the X-ray techniques has shown application in other materials. These materials exhibited a range of brittle and ductile responses that will test our modelling schemes for fracture. Further visualization of crack front advance and the correlated strain fields that are generated during the experiment for the two distinct deformation processes provide a vital step in validating new multiscale predicative modelling.

SCScore: Synthetic Complexity Learned from a Reaction Corpus.

PubMed

Coley, Connor W; Rogers, Luke; Green, William H; Jensen, Klavs F

2018-02-26

Several definitions of molecular complexity exist to facilitate prioritization of lead compounds, to identify diversity-inducing and complexifying reactions, and to guide retrosynthetic searches. In this work, we focus on synthetic complexity and reformalize its definition to correlate with the expected number of reaction steps required to produce a target molecule, with implicit knowledge about what compounds are reasonable starting materials. We train a neural network model on 12 million reactions from the Reaxys database to impose a pairwise inequality constraint enforcing the premise of this definition: that on average, the products of published chemical reactions should be more synthetically complex than their corresponding reactants. The learned metric (SCScore) exhibits highly desirable nonlinear behavior, particularly in recognizing increases in synthetic complexity throughout a number of linear synthetic routes.

Challenges in the analysis of complex systems: introduction and overview

NASA Astrophysics Data System (ADS)

Hastings, Harold M.; Davidsen, Jörn; Leung, Henry

2017-12-01

One of the main challenges of modern physics is to provide a systematic understanding of systems far from equilibrium exhibiting emergent behavior. Prominent examples of such complex systems include, but are not limited to the cardiac electrical system, the brain, the power grid, social systems, material failure and earthquakes, and the climate system. Due to the technological advances over the last decade, the amount of observations and data available to characterize complex systems and their dynamics, as well as the capability to process that data, has increased substantially. The present issue discusses a cross section of the current research on complex systems, with a focus on novel experimental and data-driven approaches to complex systems that provide the necessary platform to model the behavior of such systems.

Coupled thermal stress simulations of ductile tearing

DOE PAGES

Neilsen, Michael K.; Dion, Kristin

2016-03-01

Predictions for ductile tearing of a geometrically complex Ti-6Al-4V plate were generated using a Unified Creep Plasticity Damage model in fully coupled thermal stress simulations. Uniaxial tension and butterfly shear tests performed at displacement rates of 0.0254 and 25.4 mm/s were also simulated. Results from these simulations revealed that the material temperature increase due to plastic work can have a dramatic effect on material ductility predictions in materials that exhibit little strain hardening. Furthermore, this occurs because the temperature increase causes the apparent hardening of the material to decrease which leads to the initiation of deformation localization and subsequent ductilemore » tearing earlier in the loading process.« less

Modelling the morphodynamics and co-evolution of coast and estuarine environments

NASA Astrophysics Data System (ADS)

Morris, Chloe; Coulthard, Tom; Parsons, Daniel R.; Manson, Susan; Barkwith, Andrew

2017-04-01

The morphodynamics of coast and estuarine environments are known to be sensitive to environmental change and sea-level rise. However, whilst these systems have received considerable individual research attention, how they interact and co-evolve is relatively understudied. These systems are intrinsically linked and it is therefore advantageous to study them holistically in order to build a more comprehensive understanding of their behaviour and to inform sustainable management over the long term. Complex environments such as these are often studied using numerical modelling techniques. Inherent from the limited research in this area, existing models are currently not capable of simulating dynamic coast-estuarine interactions. A new model is being developed through coupling the one-line Coastline Evolution Model (CEM) with CAESAR-Lisflood (C-L), a hydrodynamic Landscape Evolution Model. It is intended that the eventual model be used to advance the understanding of these systems and how they may evolve over the mid to long term in response to climate change. In the UK, the Holderness Coast, Humber Estuary and Spurn Point system offers a diverse and complex case study for this research. Holderness is one of the fastest eroding coastlines in Europe and research suggests that the large volumes of material removed from its cliffs are responsible for the formation of the Spurn Point feature and for the Holocene infilling of the Humber Estuary. Marine, fluvial and coastal processes are continually reshaping this system and over the next century, it is predicted that climate change could lead to increased erosion along the coast and supply of material to the Humber Estuary and Spurn Point. How this manifests will be hugely influential to the future morphology of these systems and the existence of Spurn Point. Progress to date includes a new version of the CEM that has been prepared for integration into C-L and includes an improved graphical user interface and more complex geomorphological processes. Preliminary results from simulations of the Holderness Coast and Spurn Point support findings of other authors, who suggest that changes to the wave climate influences sediment transport patterns in the nearshore zone. The angle of wave approach to the Holderness shows particular significance compared to the height of waves, with an optimum volume of material transported at 42 degrees. Further applications and results of this new model will be presented and discussed.

Nanoscale effects in the characterization of viscoelastic materials with atomic force microscopy: coupling of a quasi-three-dimensional standard linear solid model with in-plane surface interactions.

PubMed

Solares, Santiago D

2016-01-01

Significant progress has been accomplished in the development of experimental contact-mode and dynamic-mode atomic force microscopy (AFM) methods designed to measure surface material properties. However, current methods are based on one-dimensional (1D) descriptions of the tip-sample interaction forces, thus neglecting the intricacies involved in the material behavior of complex samples (such as soft viscoelastic materials) as well as the differences in material response between the surface and the bulk. In order to begin to address this gap, a computational study is presented where the sample is simulated using an enhanced version of a recently introduced model that treats the surface as a collection of standard-linear-solid viscoelastic elements. The enhanced model introduces in-plane surface elastic forces that can be approximately related to a two-dimensional (2D) Young's modulus. Relevant cases are discussed for single- and multifrequency intermittent-contact AFM imaging, with focus on the calculated surface indentation profiles and tip-sample interaction force curves, as well as their implications with regards to experimental interpretation. A variety of phenomena are examined in detail, which highlight the need for further development of more physically accurate sample models that are specifically designed for AFM simulation. A multifrequency AFM simulation tool based on the above sample model is provided as supporting information.

Three-dimensional printed ultrasound and photoacoustic training phantoms for vasculature access (Conference Presentation)

NASA Astrophysics Data System (ADS)

Nikitichev, Daniil I.; Xia, Wenfeng; West, Simeon J.; Desjardins, Adrien E.; Ourselin, Sebastien; Vercauteren, Tom

2017-03-01

Ultrasound (US) imaging is widely used to guide vascular access procedures such as arterial and venous cannulation. As needle visualisation with US imaging can be very challenging, it is easy to misplace the needle in the patient and it can be life threating. Photoacoustic (PA) imaging is well suited to image medical needles and catheters that are commonly used for vascular access. To improve the success rate, a certain level of proficiency is required that can be gained through extensive practice on phantoms. Unfortunately, commercial training phantoms are expensive and custom-made phantoms usually do not replicate the anatomy very well. Thus, there is a great demand for more realistic and affordable ultrasound and photoacoustic imaging phantoms for vasculature access procedures training. Three-dimensional (3D) printing can help create models that replicate complex anatomical geometries. However, the available 3D printed materials do not possess realistic tissue properties. Alternatively, tissue-mimicking materials can be employed using casting and 3D printed moulds but this approach is limited to the creation of realistic outer shapes with no replication of complex internal structures. In this study, we developed a realistic vasculature access phantom using a combination of mineral oil based materials as background tissue and a non-toxic, water dissolvable filament material to create complex vascular structure using 3D printing. US and PA images of the phantoms comprising the complex vasculature network were acquired. The results show that 3D printing can facilitate the fabrication of anatomically realistic training phantoms, with designs that can be customized and shared electronically.

Defect Genome of Cubic Perovskites for Fuel Cell Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balachandran, Janakiraman; Lin, Lianshan; Anchell, Jonathan S.

Heterogeneities such as point defects, inherent to material systems, can profoundly influence material functionalities critical for numerous energy applications. This influence in principle can be identified and quantified through development of large defect data sets which we call the defect genome, employing high-throughput ab initio calculations. However, high-throughput screening of material models with point defects dramatically increases the computational complexity and chemical search space, creating major impediments toward developing a defect genome. In this paper, we overcome these impediments by employing computationally tractable ab initio models driven by highly scalable workflows, to study formation and interaction of various point defectsmore » (e.g., O vacancies, H interstitials, and Y substitutional dopant), in over 80 cubic perovskites, for potential proton-conducting ceramic fuel cell (PCFC) applications. The resulting defect data sets identify several promising perovskite compounds that can exhibit high proton conductivity. Furthermore, the data sets also enable us to identify and explain, insightful and novel correlations among defect energies, material identities, and defect-induced local structural distortions. Finally, such defect data sets and resultant correlations are necessary to build statistical machine learning models, which are required to accelerate discovery of new materials.« less

Defect Genome of Cubic Perovskites for Fuel Cell Applications

DOE PAGES

Balachandran, Janakiraman; Lin, Lianshan; Anchell, Jonathan S.; ...

2017-10-10

Heterogeneities such as point defects, inherent to material systems, can profoundly influence material functionalities critical for numerous energy applications. This influence in principle can be identified and quantified through development of large defect data sets which we call the defect genome, employing high-throughput ab initio calculations. However, high-throughput screening of material models with point defects dramatically increases the computational complexity and chemical search space, creating major impediments toward developing a defect genome. In this paper, we overcome these impediments by employing computationally tractable ab initio models driven by highly scalable workflows, to study formation and interaction of various point defectsmore » (e.g., O vacancies, H interstitials, and Y substitutional dopant), in over 80 cubic perovskites, for potential proton-conducting ceramic fuel cell (PCFC) applications. The resulting defect data sets identify several promising perovskite compounds that can exhibit high proton conductivity. Furthermore, the data sets also enable us to identify and explain, insightful and novel correlations among defect energies, material identities, and defect-induced local structural distortions. Finally, such defect data sets and resultant correlations are necessary to build statistical machine learning models, which are required to accelerate discovery of new materials.« less

From Organized High-Throughput Data to Phenomenological Theory using Machine Learning: The Example of Dielectric Breakdown

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Chiho; Pilania, Ghanshyam; Ramprasad, Ramamurthy

Understanding the behavior (and failure) of dielectric insulators experiencing extreme electric fields is critical to the operation of present and emerging electrical and electronic devices. Despite its importance, the development of a predictive theory of dielectric breakdown has remained a challenge, owing to the complex multiscale nature of this process. We focus on the intrinsic dielectric breakdown field of insulators—the theoretical limit of breakdown determined purely by the chemistry of the material, i.e., the elements the material is composed of, the atomic-level structure, and the bonding. Starting from a benchmark dataset (generated from laborious first principles computations) of the intrinsicmore » dielectric breakdown field of a variety of model insulators, simple predictive phenomenological models of dielectric breakdown are distilled using advanced statistical or machine learning schemes, revealing key correlations and analytical relationships between the breakdown field and easily accessible material properties. Lastly, the models are shown to be general, and can hence guide the screening and systematic identification of high electric field tolerant materials.« less

From Organized High-Throughput Data to Phenomenological Theory using Machine Learning: The Example of Dielectric Breakdown

DOE PAGES

Kim, Chiho; Pilania, Ghanshyam; Ramprasad, Ramamurthy

2016-02-02

Understanding the behavior (and failure) of dielectric insulators experiencing extreme electric fields is critical to the operation of present and emerging electrical and electronic devices. Despite its importance, the development of a predictive theory of dielectric breakdown has remained a challenge, owing to the complex multiscale nature of this process. We focus on the intrinsic dielectric breakdown field of insulators—the theoretical limit of breakdown determined purely by the chemistry of the material, i.e., the elements the material is composed of, the atomic-level structure, and the bonding. Starting from a benchmark dataset (generated from laborious first principles computations) of the intrinsicmore » dielectric breakdown field of a variety of model insulators, simple predictive phenomenological models of dielectric breakdown are distilled using advanced statistical or machine learning schemes, revealing key correlations and analytical relationships between the breakdown field and easily accessible material properties. Lastly, the models are shown to be general, and can hence guide the screening and systematic identification of high electric field tolerant materials.« less

Reaction modeling of drainage quality in the Duluth Complex, northern Minnesota, USA

USGS Publications Warehouse

Seal, Robert; Lapakko, Kim; Piatak, Nadine; Woodruff, Laurel G.

2015-01-01

Reaction modeling can be a valuable tool in predicting the long-term behavior of waste material if representative rate constants can be derived from long-term leaching tests or other approaches. Reaction modeling using the REACT program of the Geochemist’s Workbench was conducted to evaluate long-term drainage quality affected by disseminated Cu-Ni-(Co-)-PGM sulfide mineralization in the basal zone of the Duluth Complex where significant resources have been identified. Disseminated sulfide minerals, mostly pyrrhotite and Cu-Fe sulfides, are hosted by clinopyroxene-bearing troctolites. Carbonate minerals are scarce to non-existent. Long-term simulations of up to 20 years of weathering of tailings used two different sets of rate constants: one based on published laboratory single-mineral dissolution experiments, and one based on leaching experiments using bulk material from the Duluth Complex conducted by the Minnesota Department of Natural Resources (MNDNR). The simulations included only plagioclase, olivine, clinopyroxene, pyrrhotite, and water as starting phases. Dissolved oxygen concentrations were assumed to be in equilibrium with atmospheric oxygen. The simulations based on the published single-mineral rate constants predicted that pyrrhotite would be effectively exhausted in less than two years and pH would rise accordingly. In contrast, only 20 percent of the pyrrhotite was depleted after two years using the MNDNR rate constants. Predicted pyrrhotite depletion by the simulation based on the MNDNR rate constant matched well with published results of laboratory tests on tailings. Modeling long-term weathering of mine wastes also can provide important insights into secondary reactions that may influence the permeability of tailings and thereby affect weathering behavior. Both models predicted the precipitation of a variety of secondary phases including goethite, gibbsite, and clay (nontronite).

Predictive Engineering Tools for Injection-Molded Long-Carbon-Fiber Thermoplastic Composites. Topical Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Ba Nghiep; Fifield, Leonard S.; Wang, Jin

2016-06-01

This project aimed to integrate, optimize, and validate the fiber orientation and length distribution models previously developed and implemented in the Autodesk® Simulation Moldflow® Insight (ASMI) software package for injection-molded long-carbon-fiber (LCF) thermoplastic composite structures. The project was organized into two phases. Phase 1 demonstrated the ability of the advanced ASMI package to predict fiber orientation and length distributions in LCF/polypropylene (PP) and LCF/polyamide-6, 6 (PA66) plaques within 15% of experimental results. Phase 2 validated the advanced ASMI package by predicting fiber orientation and length distributions within 15% of experimental results for a complex three-dimensional (3D) Toyota automotive part injection-moldedmore » from LCF/PP and LCF/PA66 materials. Work under Phase 2 also included estimate of weight savings and cost impacts for a vehicle system using ASMI and structural analyses of the complex part. The present report summarizes the completion of Phases 1 and 2 work activities and accomplishments achieved by the team comprising Pacific Northwest National Laboratory (PNNL); Purdue University (Purdue); Virginia Polytechnic Institute and State University (Virginia Tech); Autodesk, Inc. (Autodesk); PlastiComp, Inc. (PlastiComp); Toyota Research Institute North America (Toyota); Magna Exteriors and Interiors Corp. (Magna); and University of Illinois. Figure 1 illustrates the technical approach adopted in this project that progressed from compounding LCF/PP and LCF/PA66 materials, to process model improvement and implementation, to molding and modeling LCF/PP and LCF/PA66 plaques. The lessons learned from the plaque study and the successful validation of improved process models for fiber orientation and length distributions for these plaques enabled the project to go to Phase 2 to mold, model, and optimize the 3D complex part.« less

Animal models for periodontal regeneration and peri-implant responses.

PubMed

Kantarci, Alpdogan; Hasturk, Hatice; Van Dyke, Thomas E

2015-06-01

Translation of experimental data to the clinical setting requires the safety and efficacy of such data to be confirmed in animal systems before application in humans. In dental research, the animal species used is dependent largely on the research question or on the disease model. Periodontal disease and, by analogy, peri-implant disease, are complex infections that result in a tissue-degrading inflammatory response. It is impossible to explore the complex pathogenesis of periodontitis or peri-implantitis using only reductionist in-vitro methods. Both the disease process and healing of the periodontal and peri-implant tissues can be studied in animals. Regeneration (after periodontal surgery), in response to various biologic materials with potential for tissue engineering, is a continuous process involving various types of tissue, including epithelia, connective tissues and alveolar bone. The same principles apply to peri-implant healing. Given the complexity of the biology, animal models are necessary and serve as the standard for successful translation of regenerative materials and dental implants to the clinical setting. Smaller species of animal are more convenient for disease-associated research, whereas larger animals are more appropriate for studies that target tissue healing as the anatomy of larger animals more closely resembles human dento-alveolar architecture. This review focuses on the animal models available for the study of regeneration in periodontal research and implantology; the advantages and disadvantages of each animal model; the interpretation of data acquired; and future perspectives of animal research, with a discussion of possible nonanimal alternatives. Power calculations in such studies are crucial in order to use a sample size that is large enough to generate statistically useful data, whilst, at the same time, small enough to prevent the unnecessary use of animals. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Information of Complex Systems and Applications in Agent Based Modeling.

PubMed

Bao, Lei; Fritchman, Joseph C

2018-04-18

Information about a system's internal interactions is important to modeling the system's dynamics. This study examines the finer categories of the information definition and explores the features of a type of local information that describes the internal interactions of a system. Based on the results, a dual-space agent and information modeling framework (AIM) is developed by explicitly distinguishing an information space from the material space. The two spaces can evolve both independently and interactively. The dual-space framework can provide new analytic methods for agent based models (ABMs). Three examples are presented including money distribution, individual's economic evolution, and artificial stock market. The results are analyzed in the dual-space, which more clearly shows the interactions and evolutions within and between the information and material spaces. The outcomes demonstrate the wide-ranging applicability of using the dual-space AIMs to model and analyze a broad range of interactive and intelligent systems.

Numerical Modeling of Ablation Heat Transfer

NASA Technical Reports Server (NTRS)

Ewing, Mark E.; Laker, Travis S.; Walker, David T.

2013-01-01

A unique numerical method has been developed for solving one-dimensional ablation heat transfer problems. This paper provides a comprehensive description of the method, along with detailed derivations of the governing equations. This methodology supports solutions for traditional ablation modeling including such effects as heat transfer, material decomposition, pyrolysis gas permeation and heat exchange, and thermochemical surface erosion. The numerical scheme utilizes a control-volume approach with a variable grid to account for surface movement. This method directly supports implementation of nontraditional models such as material swelling and mechanical erosion, extending capabilities for modeling complex ablation phenomena. Verifications of the numerical implementation are provided using analytical solutions, code comparisons, and the method of manufactured solutions. These verifications are used to demonstrate solution accuracy and proper error convergence rates. A simple demonstration of a mechanical erosion (spallation) model is also provided to illustrate the unique capabilities of the method.

Simulation and Modeling in High Entropy Alloys

NASA Astrophysics Data System (ADS)

Toda-Caraballo, I.; Wróbel, J. S.; Nguyen-Manh, D.; Pérez, P.; Rivera-Díaz-del-Castillo, P. E. J.

2017-11-01

High entropy alloys (HEAs) is a fascinating field of research, with an increasing number of new alloys discovered. This would hardly be conceivable without the aid of materials modeling and computational alloy design to investigate the immense compositional space. The simplicity of the microstructure achieved contrasts with the enormous complexity of its composition, which, in turn, increases the variety of property behavior observed. Simulation and modeling techniques are of paramount importance in the understanding of such material performance. There are numerous examples of how different models have explained the observed experimental results; yet, there are theories and approaches developed for conventional alloys, where the presence of one element is predominant, that need to be adapted or re-developed. In this paper, we review of the current state of the art of the modeling techniques applied to explain HEAs properties, identifying the potential new areas of research to improve the predictability of these techniques.

Numerical Study of the Plasticity-Induced Stabilization Effect on Martensitic Transformations in Shape Memory Alloys

NASA Astrophysics Data System (ADS)

Junker, Philipp; Hempel, Philipp

2017-12-01

It is well known that plastic deformations in shape memory alloys stabilize the martensitic phase. Furthermore, the knowledge concerning the plastic state is crucial for a reliable sustainability analysis of construction parts. Numerical simulations serve as a tool for the realistic investigation of the complex interactions between phase transformations and plastic deformations. To account also for irreversible deformations, we expand an energy-based material model by including a non-linear isotropic hardening plasticity model. An implementation of this material model into commercial finite element programs, e.g., Abaqus, offers the opportunity to analyze entire structural components at low costs and fast computation times. Along with the theoretical derivation and expansion of the model, several simulation results for various boundary value problems are presented and interpreted for improved construction designing.

Biomechanical effects of two different collar implant structures on stress distribution under cantilever fixed partial dentures.

PubMed

Merıç, Gökçe; Erkmen, Erkan; Kurt, Ahmet; Eser, Atilim; özden, Ahmet Utku

2011-11-01

The purpose of the study was to compare the effects of two distinct collar geometries of implants on stress distribution in the bone around the implants supporting cantilever fixed partial dentures (CFPDs) as well as in the implant-abutment complex and superstructures. The three-dimensional finite element method was selected to evaluate the stress distribution. CFPDs which was supported by microthread collar structured (MCS) and non-microthread collar structured (NMCS) implants was modeled; 300 N vertical, 150 N oblique and 60 N horizontal forces were applied to the models separately. The stress values in the bone, implant-abutment complex and superstructures were calculated. In the MCS model, higher stresses were located in the cortical bone and implant-abutment complex in the case of vertical load while decreased stresses in cortical bone and implant-abutment complex were noted within horizontal and oblique loading. In the case of vertical load, decreased stresses have been noted in cancellous bone and framework. Upon horizontal and oblique loading, a MCS model had higher stress in cancellous bone and framework than the NMCS model. Higher von Mises stresses have been noted in veneering material for NMCS models. It has been concluded that stress distribution in implant-supported CFPDs correlated with the macro design of the implant collar and the direction of applied force.

Modeling relations in nature and eco-informatics: a practical application of rosennean complexity.

PubMed

Kineman, John J

2007-10-01

The purpose of eco-informatics is to communicate critical information about organisms and ecosystems. To accomplish this, it must reflect the complexity of natural systems. Present information systems are designed around mechanistic concepts that do not capture complexity. Robert Rosen's relational theory offers a way of representing complexity in terms of information entailments that are part of an ontologically implicit 'modeling relation'. This relation has corresponding epistemological components that can be captured empirically, the components being structure (associated with model encoding) and function (associated with model decoding). Relational complexity, thus, provides a long-awaited theoretical underpinning for these concepts that ecology has found indispensable. Structural information pertains to the material organization of a system, which can be represented by data. Functional information specifies potential change, which can be inferred from experiment and represented as models or descriptions of state transformations. Contextual dependency (of structure or function) implies meaning. Biological functions imply internalized or system-dependent laws. Complexity can be represented epistemologically by relating structure and function in two different ways. One expresses the phenomenal relation that exists in any present or past instance, and the other draws the ontology of a system into the empirical world in terms of multiple potentials subject to natural forms of selection and optimality. These act as system attractors. Implementing these components and their theoretical relations in an informatics system will provide more-complete ecological informatics than is possible from a strictly mechanistic point of view. This approach will enable many new possibilities for supporting science and decision making.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holm, Christian; Gompper, Gerhard; Dill, Ken A.

This special issue highlights new developments in theory and coarse-graining in biological and synthetic macromolecules and membranes. Such approaches give unique insights into the principles and design of the structures, dynamics, and assembly processes of these complex fluids and soft materials, where the length and time scales are often prohibitively long for fully atomistic modeling.

Nanolayered Features of Collagen-like Peptides

NASA Technical Reports Server (NTRS)

Valluzzi, Regina; Bini, Elisabetta; Haas, Terry; Cebe, Peggy; Kaplan, David L.

2003-01-01

We have been investigating collagen-like model oligopeptides as molecular bases for complex ordered biomimetic materials. The collagen-like molecules incorporate aspects of native collagen sequence and secondary structure. Designed modifications to native primary and secondary structure have been incorporated to control the nanostructure and microstructure of the collagen-like materials produced. We find that the collagen-like molecules form a number of lyotropic rod liquid crystalline phases, which because of their strong temperature dependence in the liquid state can also be viewed as solvent intercalated thermotropic liquid crystals. The liquid crystalline phases formed by the molecules can be captured in the solid state by drying off solvent, resulting in solid nanopatterned (chemically and physically) thermally stable (to greater than 100 C) materials. Designed sequences which stabilize smectic phases have allowed a variety of nanoscale multilayered biopolymeric materials to be developed. Preliminary investigations suggest that chemical patterns running perpendicular to the smectic layer plane can be functionalized and used to localize a variety of organic, inorganic, and organometallic moieties in very simple multilayered nanocomposites. The phase behavior of collagen-like oligopeptide materials is described, emphasizing the correlation between mesophase, molecular orientation, and chemical patterning at the microscale and nanoscale. In many cases, the textures observed for smectic and hexatic phase collagens are remarkably similar to the complex (and not fully understood) helicoids observed in biological collagen-based tissues. Comparisons between biological morphologies and collagen model liquid crystalline (and solidified materials) textures may help us understand the molecular features which impart order and function to the extracellular matrix and to collagen-based mineralized tissues. Initial studies have utilized synthetic collagen-like peptides while future work will also focus on similar sequences generated via genetic engineering methods.

Adaptive reduction of constitutive model-form error using a posteriori error estimation techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bishop, Joseph E.; Brown, Judith Alice

In engineering practice, models are typically kept as simple as possible for ease of setup and use, computational efficiency, maintenance, and overall reduced complexity to achieve robustness. In solid mechanics, a simple and efficient constitutive model may be favored over one that is more predictive, but is difficult to parameterize, is computationally expensive, or is simply not available within a simulation tool. In order to quantify the modeling error due to the choice of a relatively simple and less predictive constitutive model, we adopt the use of a posteriori model-form error-estimation techniques. Based on local error indicators in the energymore » norm, an algorithm is developed for reducing the modeling error by spatially adapting the material parameters in the simpler constitutive model. The resulting material parameters are not material properties per se, but depend on the given boundary-value problem. As a first step to the more general nonlinear case, we focus here on linear elasticity in which the “complex” constitutive model is general anisotropic elasticity and the chosen simpler model is isotropic elasticity. As a result, the algorithm for adaptive error reduction is demonstrated using two examples: (1) A transversely-isotropic plate with hole subjected to tension, and (2) a transversely-isotropic tube with two side holes subjected to torsion.« less

Adaptive reduction of constitutive model-form error using a posteriori error estimation techniques

DOE PAGES

Bishop, Joseph E.; Brown, Judith Alice

2018-06-15

In engineering practice, models are typically kept as simple as possible for ease of setup and use, computational efficiency, maintenance, and overall reduced complexity to achieve robustness. In solid mechanics, a simple and efficient constitutive model may be favored over one that is more predictive, but is difficult to parameterize, is computationally expensive, or is simply not available within a simulation tool. In order to quantify the modeling error due to the choice of a relatively simple and less predictive constitutive model, we adopt the use of a posteriori model-form error-estimation techniques. Based on local error indicators in the energymore » norm, an algorithm is developed for reducing the modeling error by spatially adapting the material parameters in the simpler constitutive model. The resulting material parameters are not material properties per se, but depend on the given boundary-value problem. As a first step to the more general nonlinear case, we focus here on linear elasticity in which the “complex” constitutive model is general anisotropic elasticity and the chosen simpler model is isotropic elasticity. As a result, the algorithm for adaptive error reduction is demonstrated using two examples: (1) A transversely-isotropic plate with hole subjected to tension, and (2) a transversely-isotropic tube with two side holes subjected to torsion.« less

Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shen, Vincent K., E-mail: vincent.shen@nist.gov; Siderius, Daniel W.

2014-06-28

Using flat-histogram Monte Carlo methods, we investigate the adsorptive behavior of the square-well fluid in two simple slit-pore-like models intended to capture fundamental characteristics of flexible adsorbent materials. Both models require as input thermodynamic information about the flexible adsorbent material itself. An important component of this work involves formulating the flexible pore models in the appropriate thermodynamic (statistical mechanical) ensembles, namely, the osmotic ensemble and a variant of the grand-canonical ensemble. Two-dimensional probability distributions, which are calculated using flat-histogram methods, provide the information necessary to determine adsorption thermodynamics. For example, we are able to determine precisely adsorption isotherms, (equilibrium) phasemore » transition conditions, limits of stability, and free energies for a number of different flexible adsorbent materials, distinguishable as different inputs into the models. While the models used in this work are relatively simple from a geometric perspective, they yield non-trivial adsorptive behavior, including adsorption-desorption hysteresis solely due to material flexibility and so-called “breathing” of the adsorbent. The observed effects can in turn be tied to the inherent properties of the bare adsorbent. Some of the effects are expected on physical grounds while others arise from a subtle balance of thermodynamic and mechanical driving forces. In addition, the computational strategy presented here can be easily applied to more complex models for flexible adsorbents.« less

Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methods

NASA Astrophysics Data System (ADS)

Shen, Vincent K.; Siderius, Daniel W.

2014-06-01

Using flat-histogram Monte Carlo methods, we investigate the adsorptive behavior of the square-well fluid in two simple slit-pore-like models intended to capture fundamental characteristics of flexible adsorbent materials. Both models require as input thermodynamic information about the flexible adsorbent material itself. An important component of this work involves formulating the flexible pore models in the appropriate thermodynamic (statistical mechanical) ensembles, namely, the osmotic ensemble and a variant of the grand-canonical ensemble. Two-dimensional probability distributions, which are calculated using flat-histogram methods, provide the information necessary to determine adsorption thermodynamics. For example, we are able to determine precisely adsorption isotherms, (equilibrium) phase transition conditions, limits of stability, and free energies for a number of different flexible adsorbent materials, distinguishable as different inputs into the models. While the models used in this work are relatively simple from a geometric perspective, they yield non-trivial adsorptive behavior, including adsorption-desorption hysteresis solely due to material flexibility and so-called "breathing" of the adsorbent. The observed effects can in turn be tied to the inherent properties of the bare adsorbent. Some of the effects are expected on physical grounds while others arise from a subtle balance of thermodynamic and mechanical driving forces. In addition, the computational strategy presented here can be easily applied to more complex models for flexible adsorbents.

Sensitivity of corneal biomechanical and optical behavior to material parameters using design of experiments method.

PubMed

Xu, Mengchen; Lerner, Amy L; Funkenbusch, Paul D; Richhariya, Ashutosh; Yoon, Geunyoung

2018-02-01

The optical performance of the human cornea under intraocular pressure (IOP) is the result of complex material properties and their interactions. The measurement of the numerous material parameters that define this material behavior may be key in the refinement of patient-specific models. The goal of this study was to investigate the relative contribution of these parameters to the biomechanical and optical responses of human cornea predicted by a widely accepted anisotropic hyperelastic finite element model, with regional variations in the alignment of fibers. Design of experiments methods were used to quantify the relative importance of material properties including matrix stiffness, fiber stiffness, fiber nonlinearity and fiber dispersion under physiological IOP. Our sensitivity results showed that corneal apical displacement was influenced nearly evenly by matrix stiffness, fiber stiffness and nonlinearity. However, the variations in corneal optical aberrations (refractive power and spherical aberration) were primarily dependent on the value of the matrix stiffness. The optical aberrations predicted by variations in this material parameter were sufficiently large to predict clinically important changes in retinal image quality. Therefore, well-characterized individual variations in matrix stiffness could be critical in cornea modeling in order to reliably predict optical behavior under different IOPs or after corneal surgery.

Test methods and response surface models for hot, humid air decontamination of materials contaminated with dirty spores of Bacillus anthracis ∆Sterne and Bacillus thuringiensis Al Hakam.

PubMed

Buhr, T L; Young, A A; Barnette, H K; Minter, Z A; Kennihan, N L; Johnson, C A; Bohmke, M D; DePaola, M; Cora-Laó, M; Page, M A

2015-11-01

To develop test methods and evaluate survival of Bacillus anthracis ∆Sterne or Bacillus thuringiensis Al Hakam on materials contaminated with dirty spore preparations after exposure to hot, humid air using response surface modelling. Spores (>7 log10 ) were mixed with humic acid + spent sporulation medium (organic debris) or kaolin (dirt debris). Spore samples were then dried on five different test materials (wiring insulation, aircraft performance coating, anti-skid, polypropylene, and nylon). Inoculated materials were tested with 19 test combinations of temperature (55, 65, 75°C), relative humidity (70, 80, 90%) and time (1, 2, 3 days). The slowest spore inactivation kinetics was on nylon webbing and/or after addition of organic debris. Hot, humid air effectively decontaminates materials contaminated with dirty Bacillus spore preparations; debris and material interactions create complex decontamination kinetic patterns; and B. thuringiensis Al Hakam is a realistic surrogate for B. anthracis. Response surface models of hot, humid air decontamination were developed which may be used to select decontamination parameters for contamination scenarios including aircraft. Published 2015. This article is a U.S. Government work and is in the public domain in the USA.

Numerical investigation of shape domain effect to its elasticity and surface energy using adaptive finite element method

NASA Astrophysics Data System (ADS)

Alfat, Sayahdin; Kimura, Masato; Firihu, Muhammad Zamrun; Rahmat

2018-05-01

In engineering area, investigation of shape effect in elastic materials was very important. It can lead changing elasticity and surface energy, and also increase of crack propagation in the material. A two-dimensional mathematical model was developed to investigation of elasticity and surface energy in elastic material by Adaptive Finite Element Method. Besides that, behavior of crack propagation has observed for every those materials. The government equations were based on a phase field approach in crack propagation model that developed by Takaishi-Kimura. This research has varied four shape domains where physical properties of materials were same (Young's modulus E = 70 GPa and Poisson's ratio ν = 0.334). Investigation assumptions were; (1) homogeneous and isotropic material, (2) there was not initial cracking at t = 0, (3) initial displacement was zero [u1, u2] = 0) at initial condition (t = 0), and (4) length of time simulation t = 5 with interval Δt = 0.005. Mode I/II or mixed mode crack propagation has been used for the numerical investigation. Results of this studies were very good and accurate to show changing energy and behavior of crack propagation. In the future time, this research can be developed to complex phenomena and domain. Furthermore, shape optimization can be investigation by the model.

3D bioprinting of tissues and organs.

PubMed

Murphy, Sean V; Atala, Anthony

2014-08-01

Additive manufacturing, otherwise known as three-dimensional (3D) printing, is driving major innovations in many areas, such as engineering, manufacturing, art, education and medicine. Recent advances have enabled 3D printing of biocompatible materials, cells and supporting components into complex 3D functional living tissues. 3D bioprinting is being applied to regenerative medicine to address the need for tissues and organs suitable for transplantation. Compared with non-biological printing, 3D bioprinting involves additional complexities, such as the choice of materials, cell types, growth and differentiation factors, and technical challenges related to the sensitivities of living cells and the construction of tissues. Addressing these complexities requires the integration of technologies from the fields of engineering, biomaterials science, cell biology, physics and medicine. 3D bioprinting has already been used for the generation and transplantation of several tissues, including multilayered skin, bone, vascular grafts, tracheal splints, heart tissue and cartilaginous structures. Other applications include developing high-throughput 3D-bioprinted tissue models for research, drug discovery and toxicology.

Modeling process-structure-property relationships for additive manufacturing

NASA Astrophysics Data System (ADS)

Yan, Wentao; Lin, Stephen; Kafka, Orion L.; Yu, Cheng; Liu, Zeliang; Lian, Yanping; Wolff, Sarah; Cao, Jian; Wagner, Gregory J.; Liu, Wing Kam

2018-02-01

This paper presents our latest work on comprehensive modeling of process-structure-property relationships for additive manufacturing (AM) materials, including using data-mining techniques to close the cycle of design-predict-optimize. To illustrate the processstructure relationship, the multi-scale multi-physics process modeling starts from the micro-scale to establish a mechanistic heat source model, to the meso-scale models of individual powder particle evolution, and finally to the macro-scale model to simulate the fabrication process of a complex product. To link structure and properties, a highefficiency mechanistic model, self-consistent clustering analyses, is developed to capture a variety of material response. The model incorporates factors such as voids, phase composition, inclusions, and grain structures, which are the differentiating features of AM metals. Furthermore, we propose data-mining as an effective solution for novel rapid design and optimization, which is motivated by the numerous influencing factors in the AM process. We believe this paper will provide a roadmap to advance AM fundamental understanding and guide the monitoring and advanced diagnostics of AM processing.

A musculo-mechanical model of esophageal transport based on an immersed boundary-finite element approach

NASA Astrophysics Data System (ADS)

Kou, Wenjun; Griffith, Boyce E.; Pandolfino, John E.; Kahrilas, Peter J.; Patankar, Neelesh A.

2015-11-01

This work extends a fiber-based immersed boundary (IB) model of esophageal transport by incorporating a continuum model of the deformable esophageal wall. The continuum-based esophagus model adopts finite element approach that is capable of describing more complex and realistic material properties and geometries. The leakage from mismatch between Lagrangian and Eulerian meshes resulting from large deformations of the esophageal wall is avoided by careful choice of interaction points. The esophagus model, which is described as a multi-layered, fiber-reinforced nonlinear elastic material, is coupled to bolus and muscle-activation models using the IB approach to form the esophageal transport model. Cases of esophageal transport with different esophagus models are studied. Results on the transport characteristics, including pressure field and esophageal wall kinematics and stress, are analyzed and compared. Support from NIH grant R01 DK56033 and R01 DK079902 is gratefully acknowledged. BEG is supported by NSF award ACI 1460334.

Flame propagation in two-dimensional solids: Particle-resolved studies with complex plasmas

NASA Astrophysics Data System (ADS)

Yurchenko, S. O.; Yakovlev, E. V.; Couëdel, L.; Kryuchkov, N. P.; Lipaev, A. M.; Naumkin, V. N.; Kislov, A. Yu.; Ovcharov, P. V.; Zaytsev, K. I.; Vorob'ev, E. V.; Morfill, G. E.; Ivlev, A. V.

2017-10-01

Using two-dimensional (2D) complex plasmas as an experimental model system, particle-resolved studies of flame propagation in classical 2D solids are carried out. Combining experiments, theory, and molecular dynamics simulations, we demonstrate that the mode-coupling instability operating in 2D complex plasmas reveals all essential features of combustion, such as an activated heat release, two-zone structure of the self-similar temperature profile ("flame front"), as well as thermal expansion of the medium and temperature saturation behind the front. The presented results are of relevance for various fields ranging from combustion and thermochemistry, to chemical physics and synthesis of materials.

Superconductor-insulator transition on annealed complex networks.

PubMed

Bianconi, Ginestra

2012-06-01

Cuprates show multiphase and multiscale complexity that has hindered physicists search for the mechanism of high T{c} for many years. Recently the interest has been addressed to a possible optimum inhomogeneity of dopants, defects, and interstitials, and the structural scale invariance of dopants detected by scanning micro-x-ray diffraction has been reported to promote the critical temperature. In order to shed light on critical phenomena on granular materials, here we propose a stylized model capturing the essential characteristics of the superconducting-insulator transition of a highly dynamical, heterogeneous granular material: the random transverse Ising model (RTIM) on annealed complex network. We show that when the networks encode for high heterogeneity of the expected degrees described by a power-law distribution, the critical temperature for the onset of the superconducting phase diverges to infinity as the power-law exponent γ of the expected degree distribution is less than 3, i.e., γ<3. Moreover we investigate the case in which the critical state of the electronic background is triggered by an external parameter g that determines an exponential cutoff in the power-law expected degree distribution characterized by an exponent γ. We find that for g=g{c} the critical temperature for the superconducting-insulator transition has a maximum if γ>3 and diverges if γ<3.

Electrochemistry of Simple Organometallic Models of Iron-Iron Hydrogenases in Organic Solvent and Water.

PubMed

Gloaguen, Frederic

2016-01-19

Synthetic models of the active site of iron-iron hydrogenases are currently the subjects of numerous studies aimed at developing H2-production catalysts based on cheap and abundant materials. In this context, the present report offers an electrochemist's view of the catalysis of proton reduction by simple binuclear iron(I) thiolate complexes. Although these complexes probably do not follow a biocatalytic pathway, we analyze and discuss the interplay between the reduction potential and basicity and how these antagonist properties impact the mechanisms of proton-coupled electron transfer to the metal centers. This question is central to any consideration of the activity at the molecular level of hydrogenases and related enzymes. In a second part, special attention is paid to iron thiolate complexes holding rigid and unsaturated bridging ligands. The complexes that enjoy mild reduction potentials and stabilized reduced forms are promising iron-based catalysts for the photodriven evolution of H2 in organic solvents and, more importantly, in water.

Sculplexity: Sculptures of Complexity using 3D printing

NASA Astrophysics Data System (ADS)

Reiss, D. S.; Price, J. J.; Evans, T. S.

2013-11-01

We show how to convert models of complex systems such as 2D cellular automata into a 3D printed object. Our method takes into account the limitations inherent to 3D printing processes and materials. Our approach automates the greater part of this task, bypassing the use of CAD software and the need for manual design. As a proof of concept, a physical object representing a modified forest fire model was successfully printed. Automated conversion methods similar to the ones developed here can be used to create objects for research, for demonstration and teaching, for outreach, or simply for aesthetic pleasure. As our outputs can be touched, they may be particularly useful for those with visual disabilities.

Pyrolysis Model Development for a Multilayer Floor Covering

PubMed Central

McKinnon, Mark B.; Stoliarov, Stanislav I.

2015-01-01

Comprehensive pyrolysis models that are integral to computational fire codes have improved significantly over the past decade as the demand for improved predictive capabilities has increased. High fidelity pyrolysis models may improve the design of engineered materials for better fire response, the design of the built environment, and may be used in forensic investigations of fire events. A major limitation to widespread use of comprehensive pyrolysis models is the large number of parameters required to fully define a material and the lack of effective methodologies for measurement of these parameters, especially for complex materials. The work presented here details a methodology used to characterize the pyrolysis of a low-pile carpet tile, an engineered composite material that is common in commercial and institutional occupancies. The studied material includes three distinct layers of varying composition and physical structure. The methodology utilized a comprehensive pyrolysis model (ThermaKin) to conduct inverse analyses on data collected through several experimental techniques. Each layer of the composite was individually parameterized to identify its contribution to the overall response of the composite. The set of properties measured to define the carpet composite were validated against mass loss rate curves collected at conditions outside the range of calibration conditions to demonstrate the predictive capabilities of the model. The mean error between the predicted curve and the mean experimental mass loss rate curve was calculated as approximately 20% on average for heat fluxes ranging from 30 to 70 kW·m−2, which is within the mean experimental uncertainty. PMID:28793556

Model of anisotropic nonlinearity in self-defocusing photorefractive media.

PubMed

Barsi, C; Fleischer, J W

2015-09-21

We develop a phenomenological model of anisotropy in self-defocusing photorefractive crystals. In addition to an independent term due to nonlinear susceptibility, we introduce a nonlinear, non-separable correction to the spectral diffraction operator. The model successfully describes the crossover between photovoltaic and photorefractive responses and the spatially dispersive shock wave behavior of a nonlinearly spreading Gaussian input beam. It should prove useful for characterizing internal charge dynamics in complex materials and for accurate image reconstruction through nonlinear media.

Knowledge Integration to Make Decisions About Complex Systems: Sustainability of Energy Production from Agriculture

ScienceCinema

Danuso, Francesco

2017-12-22

A major bottleneck for improving the governance of complex systems, rely on our ability to integrate different forms of knowledge into a decision support system (DSS). Preliminary aspects are the classification of different types of knowledge (a priori or general, a posteriori or specific, with uncertainty, numerical, textual, algorithmic, complete/incomplete, etc.), the definition of ontologies for knowledge management and the availability of proper tools like continuous simulation models, event driven models, statistical approaches, computational methods (neural networks, evolutionary optimization, rule based systems etc.) and procedure for textual documentation. Following these views at University of Udine, a computer language (SEMoLa, Simple, Easy Modelling Language) for knowledge integration has been developed.  SEMoLa can handle models, data, metadata and textual knowledge; it implements and extends the system dynamics ontology (Forrester, 1968; Jørgensen, 1994) in which systems are modelled by the concepts of material, group, state, rate, parameter, internal and external events and driving variables. As an example, a SEMoLa model to improve management and sustainability (economical, energetic, environmental) of the agricultural farms is presented. The model (X-Farm) simulates a farm in which cereal and forage yield, oil seeds, milk, calves and wastes can be sold or reused. X-Farm is composed by integrated modules describing fields (crop and soil), feeds and materials storage, machinery management, manpower  management, animal husbandry, economic and energetic balances, seed oil extraction, manure and wastes management, biogas production from animal wastes and biomasses.

Preforming of polydioxanone sheets for orbital wall fractures - A technical note.

PubMed

Kruber, Daniel; Hierl, Thomas; Doerfler, Hans-Martin; Huempfner-Hierl, Heike; Krause, Matthias

2018-07-01

Polydioxanone (PDS) sheets are commonly used in the treatment of orbital wall fractures. A potential drawback of PDS is that it may be difficult to adapt to the anatomy of the orbital walls. Therefore a study was conceived to test the feasibility of preforming PDS sheets. PDS sheet material was water-heated and preformed using a template based on a statistical anatomical model. Then the deformed sheet was cooled, stored and compared to the original model to investigate post-deformation changes. PDS sheet material could easily be deformed using a mould. No significant post-cooling shape changes were noticed. PDS sheet material can be preformed into complex geometric shapes. This could be a benefit in the treatment of orbital wall fractures. Copyright © 2018 European Association for Cranio-Maxillo-Facial Surgery. Published by Elsevier Ltd. All rights reserved.

Modeling liquid crystal polymeric devices

NASA Astrophysics Data System (ADS)

Gimenez Pinto, Vianney Karina

The main focus of this work is the theoretical and numerical study of materials that combine liquid crystal and polymer. Liquid crystal elastomers are polymeric materials that exhibit both the ordered properties of the liquid crystals and the elastic properties of rubbers. Changing the order of the liquid crystal molecules within the polymer network can induce shape change. These materials are very valuable for applications such as actuators, sensors, artificial muscles, haptic displays, etc. In this work we apply finite element elastodynamics simulations to study the temperature induced shape deformation in nematic elastomers with complex director microstructure. In another topic, we propose a novel numerical method to model the director dynamics and microstructural evolution of three dimensional nematic and cholesteric liquid crystals. Numerical studies presented in this work are in agreement with experimental observations and provide insight into the design of application devices.

Analysis of Graphite Reinforced Cementitious Composites

NASA Technical Reports Server (NTRS)

Vaughan, Robert E.; Gilbert, John A.; Spanyer, Karen (Technical Monitor)

2001-01-01

This paper describes analytical methods that can be used to determine the deflections and stresses in highly compliant graphite-reinforced cementitious composites. It is demonstrated that the standard transform section fails to provide accurate results when the elastic modulus ratio exceeds 20. So an alternate approach is formulated by using the rule of mixtures to determine a set of effective material properties for the composite. Tensile tests are conducted on composite samples to verify this approach; and, when the effective material properties are used to characterize the deflections of composite beams subject to pure bending, an excellent agreement is obtained. Laminated composite plate theory is also investigated as a means for analyzing even more complex composites, consisting of multiple graphite layers oriented in different directions. In this case, composite beams are analyzed by incorporating material properties established from tensile tests. Finite element modeling is used to verity the results and, considering the complexity of the samples, a very good agreement is obtained.

A novel multi-segment path analysis based on a heterogeneous velocity model for the localization of acoustic emission sources in complex propagation media.

PubMed

Gollob, Stephan; Kocur, Georg Karl; Schumacher, Thomas; Mhamdi, Lassaad; Vogel, Thomas

2017-02-01

In acoustic emission analysis, common source location algorithms assume, independently of the nature of the propagation medium, a straight (shortest) wave path between the source and the sensors. For heterogeneous media such as concrete, the wave travels in complex paths due to the interaction with the dissimilar material contents and with the possible geometrical and material irregularities present in these media. For instance, cracks and large air voids present in concrete influence significantly the way the wave travels, by causing wave path deviations. Neglecting these deviations by assuming straight paths can introduce significant errors to the source location results. In this paper, a novel source localization method called FastWay is proposed. It accounts, contrary to most available shortest path-based methods, for the different effects of material discontinuities (cracks and voids). FastWay, based on a heterogeneous velocity model, uses the fastest rather than the shortest travel paths between the source and each sensor. The method was evaluated both numerically and experimentally and the results from both evaluation tests show that, in general, FastWay was able to locate sources of acoustic emissions more accurately and reliably than the traditional source localization methods. Copyright © 2016 Elsevier B.V. All rights reserved.

Novel Approach for Prediction of Localized Necking in Case of Nonlinear Strain Paths

NASA Astrophysics Data System (ADS)

Drotleff, K.; Liewald, M.

2017-09-01

Rising customer expectations regarding design complexity and weight reduction of sheet metal components alongside with further reduced time to market implicate increased demand for process validation using numerical forming simulation. Formability prediction though often is still based on the forming limit diagram first presented in the 1960s. Despite many drawbacks in case of nonlinear strain paths and major advances in research in the recent years, the forming limit curve (FLC) is still one of the most commonly used criteria for assessing formability of sheet metal materials. Especially when forming complex part geometries nonlinear strain paths may occur, which cannot be predicted using the conventional FLC-Concept. In this paper a novel approach for calculation of FLCs for nonlinear strain paths is presented. Combining an interesting approach for prediction of FLC using tensile test data and IFU-FLC-Criterion a model for prediction of localized necking for nonlinear strain paths can be derived. Presented model is purely based on experimental tensile test data making it easy to calibrate for any given material. Resulting prediction of localized necking is validated using an experimental deep drawing specimen made of AA6014 material having a sheet thickness of 1.04 mm. The results are compared to IFU-FLC-Criterion based on data of pre-stretched Nakajima specimen.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Siranosian, Antranik Antonio; Schembri, Philip Edward; Luscher, Darby Jon

The Los Alamos National Laboratory's Weapon Systems Engineering division's Advanced Engineering Analysis group employs material constitutive models of composites for use in simulations of components and assemblies of interest. Experimental characterization, modeling and prediction of the macro-scale (i.e. continuum) behaviors of these composite materials is generally difficult because they exhibit nonlinear behaviors on the meso- (e.g. micro-) and macro-scales. Furthermore, it can be difficult to measure and model the mechanical responses of the individual constituents and constituent interactions in the composites of interest. Current efforts to model such composite materials rely on semi-empirical models in which meso-scale properties are inferredmore » from continuum level testing and modeling. The proposed approach involves removing the difficulties of interrogating and characterizing micro-scale behaviors by scaling-up the problem to work with macro-scale composites, with the intention of developing testing and modeling capabilities that will be applicable to the mesoscale. This approach assumes that the physical mechanisms governing the responses of the composites on the meso-scale are reproducible on the macro-scale. Working on the macro-scale simplifies the quantification of composite constituents and constituent interactions so that efforts can be focused on developing material models and the testing techniques needed for calibration and validation. Other benefits to working with macro-scale composites include the ability to engineer and manufacture—potentially using additive manufacturing techniques—composites that will support the application of advanced measurement techniques such as digital volume correlation and three-dimensional computed tomography imaging, which would aid in observing and quantifying complex behaviors that are exhibited in the macro-scale composites of interest. Ultimately, the goal of this new approach is to develop a meso-scale composite modeling framework, applicable to many composite materials, and the corresponding macroscale testing and test data interrogation techniques to support model calibration.« less

Determination of full piezoelectric complex parameters using gradient-based optimization algorithm

NASA Astrophysics Data System (ADS)

Kiyono, C. Y.; Pérez, N.; Silva, E. C. N.

2016-02-01

At present, numerical techniques allow the precise simulation of mechanical structures, but the results are limited by the knowledge of the material properties. In the case of piezoelectric ceramics, the full model determination in the linear range involves five elastic, three piezoelectric, and two dielectric complex parameters. A successful solution to obtaining piezoceramic properties consists of comparing the experimental measurement of the impedance curve and the results of a numerical model by using the finite element method (FEM). In the present work, a new systematic optimization method is proposed to adjust the full piezoelectric complex parameters in the FEM model. Once implemented, the method only requires the experimental data (impedance modulus and phase data acquired by an impedometer), material density, geometry, and initial values for the properties. This method combines a FEM routine implemented using an 8-noded axisymmetric element with a gradient-based optimization routine based on the method of moving asymptotes (MMA). The main objective of the optimization procedure is minimizing the quadratic difference between the experimental and numerical electrical conductance and resistance curves (to consider resonance and antiresonance frequencies). To assure the convergence of the optimization procedure, this work proposes restarting the optimization loop whenever the procedure ends in an undesired or an unfeasible solution. Two experimental examples using PZ27 and APC850 samples are presented to test the precision of the method and to check the dependency of the frequency range used, respectively.

Mapping the 3-D extent of the Northern Lobe of the Bushveld layered mafic intrusion from geophysical data

USGS Publications Warehouse

Finn, Carol A.; Bedrosian, Paul A.; Cole, Janine; Khoza, Tshepo David; Webb, Susan J.

2015-01-01

Geophysical models image the 3D geometry of the mafic portion of the Bushveld Complex north of the Thabazimbi-Murchison Lineament (TML), critical for understanding the origin of the world's largest layered mafic intrusion and platinum group element deposits. The combination of the gravity and magnetic data with recent seismic, MT, borehole and rock property measurements powerfully constrains the models. The intrusion north of the TML is generally shallowly buried (generally <1500 m) with a modeled area of ∼160 km × ∼125 km. The modeled thicknesses are not well constrained but vary from ∼<1000 to >12,000 m, averaging ∼4000 m. A feeder, suggested by a large modeled thickness (>10,000 m) and funnel shape, for Lower Zone magmas could have originated near the intersection of NS and NE trending TML faults under Mokopane. The TML has been thought to be the feeder zone for the entire Bushveld Complex but the identification of local feeders and/or dikes in the TML in the models is complicated by uncertainties on the syn- and post-Bushveld deformation history. However, modeled moderately thick high density material near the intersection of faults within the central and western TML may represent feeders for parts of the Bushveld Complex if deformation was minimal. The correspondence of flat, high resistivity and density regions reflect the sill-like geometry of the Bushveld Complex without evidence for feeders north of Mokopane. Magnetotelluric models indicate that the Transvaal sedimentary basin underlies much of the Bushveld Complex north of the TML, further than previously thought and important because the degree of reaction and assimilation of the Transvaal rocks with the mafic magmas resulted in a variety of mineralization zones.

Fractional modeling of viscoelasticity in 3D cerebral arteries and aneurysms

NASA Astrophysics Data System (ADS)

Yu, Yue; Perdikaris, Paris; Karniadakis, George Em

2016-10-01

We develop efficient numerical methods for fractional order PDEs, and employ them to investigate viscoelastic constitutive laws for arterial wall mechanics. Recent simulations using one-dimensional models [1] have indicated that fractional order models may offer a more powerful alternative for modeling the arterial wall response, exhibiting reduced sensitivity to parametric uncertainties compared with the integer-calculus-based models. Here, we study three-dimensional (3D) fractional PDEs that naturally model the continuous relaxation properties of soft tissue, and for the first time employ them to simulate flow structure interactions for patient-specific brain aneurysms. To deal with the high memory requirements and in order to accelerate the numerical evaluation of hereditary integrals, we employ a fast convolution method [2] that reduces the memory cost to O (log ⁡ (N)) and the computational complexity to O (Nlog ⁡ (N)). Furthermore, we combine the fast convolution with high-order backward differentiation to achieve third-order time integration accuracy. We confirm that in 3D viscoelastic simulations, the integer order models strongly depends on the relaxation parameters, while the fractional order models are less sensitive. As an application to long-time simulations in complex geometries, we also apply the method to modeling fluid-structure interaction of a 3D patient-specific compliant cerebral artery with an aneurysm. Taken together, our findings demonstrate that fractional calculus can be employed effectively in modeling complex behavior of materials in realistic 3D time-dependent problems if properly designed efficient algorithms are employed to overcome the extra memory requirements and computational complexity associated with the non-local character of fractional derivatives.

Fractional modeling of viscoelasticity in 3D cerebral arteries and aneurysms

PubMed Central

Perdikaris, Paris; Karniadakis, George Em

2017-01-01

We develop efficient numerical methods for fractional order PDEs, and employ them to investigate viscoelastic constitutive laws for arterial wall mechanics. Recent simulations using one-dimensional models [1] have indicated that fractional order models may offer a more powerful alternative for modeling the arterial wall response, exhibiting reduced sensitivity to parametric uncertainties compared with the integer-calculus-based models. Here, we study three-dimensional (3D) fractional PDEs that naturally model the continuous relaxation properties of soft tissue, and for the first time employ them to simulate flow structure interactions for patient-specific brain aneurysms. To deal with the high memory requirements and in order to accelerate the numerical evaluation of hereditary integrals, we employ a fast convolution method [2] that reduces the memory cost to O(log(N)) and the computational complexity to O(N log(N)). Furthermore, we combine the fast convolution with high-order backward differentiation to achieve third-order time integration accuracy. We confirm that in 3D viscoelastic simulations, the integer order models strongly depends on the relaxation parameters, while the fractional order models are less sensitive. As an application to long-time simulations in complex geometries, we also apply the method to modeling fluid–structure interaction of a 3D patient-specific compliant cerebral artery with an aneurysm. Taken together, our findings demonstrate that fractional calculus can be employed effectively in modeling complex behavior of materials in realistic 3D time-dependent problems if properly designed efficient algorithms are employed to overcome the extra memory requirements and computational complexity associated with the non-local character of fractional derivatives. PMID:29104310

Crash simulation of hybrid structures considering the stress and strain rate dependent material behavior of thermoplastic materials

NASA Astrophysics Data System (ADS)

Hopmann, Ch.; Schöngart, M.; Weber, M.; Klein, J.

2015-05-01

Thermoplastic materials are more and more used as a light weight replacement for metal, especially in the automotive industry. Since these materials do not provide the mechanical properties, which are required to manufacture supporting elements like an auto body or a cross bearer, plastics are combined with metals in so called hybrid structures. Normally, the plastics components are joined to the metal structures using different technologies like welding or screwing. Very often, the hybrid structures are made of flat metal parts, which are stiffened by a reinforcement structure made of thermoplastic materials. The loads on these structures are very often impulsive, for example in the crash situation of an automobile. Due to the large stiffness variation of metal and thermoplastic materials, complex states of stress and very high local strain rates occur in the contact zone under impact conditions. Since the mechanical behavior of thermoplastic materials is highly dependent on these types of load, the crash failure of metal plastic hybrid parts is very complex. The problem is that the normally used strain rate dependent elastic/plastic material models are not capable to simulate the mechanical behavior of thermoplastic materials depended on the state of stress. As part of a research project, a method to simulate the mechanical behavior of hybrid structures under impact conditions is developed at the IKV. For this purpose, a specimen for the measurement of mechanical properties dependet on the state of stress and a method for the strain rate depended characterization of thermoplastic materials were developed. In the second step impact testing is performed. A hybrid structure made from a metal sheet and a reinforcement structure of a Polybutylenterephthalat Polycarbonate blend is tested under impact conditions. The measured stress and strain rate depended material data are used to simulate the mechanical behavior of the hybrid structure under highly dynamic load with impact velocities up to 5 m/s. The mechanical behavior of the plastics structure is simulated using a quadratic yield surface, which takes the state of stress and the strain rate into account. The FE model is made from mid surface elements to reduce the computing time.

Efficiently modelling urban heat storage: an interface conduction scheme in an urban land surface model (aTEB v2.0)

NASA Astrophysics Data System (ADS)

Lipson, Mathew J.; Hart, Melissa A.; Thatcher, Marcus

2017-03-01

Intercomparison studies of models simulating the partitioning of energy over urban land surfaces have shown that the heat storage term is often poorly represented. In this study, two implicit discrete schemes representing heat conduction through urban materials are compared. We show that a well-established method of representing conduction systematically underestimates the magnitude of heat storage compared with exact solutions of one-dimensional heat transfer. We propose an alternative method of similar complexity that is better able to match exact solutions at typically employed resolutions. The proposed interface conduction scheme is implemented in an urban land surface model and its impact assessed over a 15-month observation period for a site in Melbourne, Australia, resulting in improved overall model performance for a variety of common material parameter choices and aerodynamic heat transfer parameterisations. The proposed scheme has the potential to benefit land surface models where computational constraints require a high level of discretisation in time and space, for example at neighbourhood/city scales, and where realistic material properties are preferred, for example in studies investigating impacts of urban planning changes.

A Thermoplasticity Model for Oil Shale

DOE PAGES

White, Joshua A.; Burnham, Alan K.; Camp, David W.

2016-03-31

Several regions of the world have abundant oil shale resources, but accessing this energy supply poses a number of challenges. One particular difficulty is the thermomechanical behavior of the material. When heated to sufficient temperatures, thermal conversion of kerogen to oil, gas, and other products takes place. This alteration of microstructure leads to a complex geomechanical response. In this work, we develop a thermoplasticity model for oil shale. The model is based on critical state plasticity, a framework often used for modeling clays and soft rocks. The model described here allows for both hardening due to mechanical deformation and softeningmore » due to thermal processes. In particular, the preconsolidation pressure—defining the onset of plastic volumetric compaction—is controlled by a state variable representing the kerogen content of the material. As kerogen is converted to other phases, the material weakens and plastic compaction begins. We calibrate and compare the proposed model to a suite of high-temperature uniaxial and triaxial experiments on core samples from a pilot in situ processing operation in the Green River Formation. In conclusion, we also describe avenues for future work to improve understanding and prediction of the geomechanical behavior of oil shale operations.« less

Determining the mechanical constitutive properties of metals as a function of strain rate and temperature: A combined experimental and modeling approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

I. M. Robertson; A. Beaudoin; J. Lambros

2004-01-05

OAK-135 Development and validation of constitutive models for polycrystalline materials subjected to high strain rate loading over a range of temperatures are needed to predict the response of engineering materials to in-service type conditions (foreign object damage, high-strain rate forging, high-speed sheet forming, deformation behavior during forming, response to extreme conditions, etc.). To account accurately for the complex effects that can occur during extreme and variable loading conditions, requires significant and detailed computational and modeling efforts. These efforts must be closely coupled with precise and targeted experimental measurements that not only verify the predictions of the models, but also providemore » input about the fundamental processes responsible for the macroscopic response. Achieving this coupling between modeling and experimentation is the guiding principle of this program. Specifically, this program seeks to bridge the length scale between discrete dislocation interactions with grain boundaries and continuum models for polycrystalline plasticity. Achieving this goal requires incorporating these complex dislocation-interface interactions into the well-defined behavior of single crystals. Despite the widespread study of metal plasticity, this aspect is not well understood for simple loading conditions, let alone extreme ones. Our experimental approach includes determining the high-strain rate response as a function of strain and temperature with post-mortem characterization of the microstructure, quasi-static testing of pre-deformed material, and direct observation of the dislocation behavior during reloading by using the in situ transmission electron microscope deformation technique. These experiments will provide the basis for development and validation of physically-based constitutive models, which will include dislocation-grain boundary interactions for polycrystalline systems. One aspect of the program will involve the dire ct observation of specific mechanisms of micro-plasticity, as these will indicate the boundary value problem that should be addressed. This focus on the pre-yield region in the quasi-static effort (the elasto-plastic transition) is also a tractable one from an experimental and modeling viewpoint. In addition, our approach will minimize the need to fit model parameters to experimental data to obtain convergence. These are critical steps to reach the primary objective of simulating and modeling material performance under extreme loading conditions. In this annual report, we describe the progress made in the first year of this program.« less

Point Defects in Oxides: Tailoring Materials Through Defect Engineering

NASA Astrophysics Data System (ADS)

Tuller, Harry L.; Bishop, Sean R.

2011-08-01

Optimization of electrical, optical, mechanical, and other properties of many advanced, functional materials today relies on precise control of point defects. This article illustrates the progress that has been made in elucidating the often complex equilibria exhibited by many materials by examining two recently well-characterized model systems, TlBr for radiation detection and PrxCe1-xO2-δ, of potential interest in solid-oxide fuel cells. The interplay between material composition, electrical conductivity, and mechanical properties (electrochemomechanics) is discussed, and implications in these relations, for example, enhancing electrical properties through large mechanical strains, are described. The impact of space charge and strain fields at interfaces, particularly important in nanostructure materials, is also emphasized. Key experimental techniques useful in characterizing bulk and surface defects are summarized and reviewed.

Controlling reactivity of nanoporous catalyst materials by tuning reaction product-pore interior interactions: Statistical mechanical modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Jing; Ackerman, David M.; Lin, Victor S.-Y.

2013-04-02

Statistical mechanical modeling is performed of a catalytic conversion reaction within a functionalized nanoporous material to assess the effect of varying the reaction product-pore interior interaction from attractive to repulsive. A strong enhancement in reactivity is observed not just due to the shift in reaction equilibrium towards completion but also due to enhanced transport within the pore resulting from reduced loading. The latter effect is strongest for highly restricted transport (single-file diffusion), and applies even for irreversible reactions. The analysis is performed utilizing a generalized hydrodynamic formulation of the reaction-diffusion equations which can reliably capture the complex interplay between reactionmore » and restricted transport.« less

Water Plan 2030: A Dynamic Education Model for Teaching Water Management Issues

NASA Astrophysics Data System (ADS)

Rupprecht, C.; Washburne, J.; Lansey, K.; Williams, A.

2006-12-01

Dynamic educational tools to assist teachers and students in recognizing the impacts of water management decisions in a realistic context are not readily available. Water policy issues are often complex and difficult for students trying to make meaningful connections between system components. To fill this need, we have developed a systems modeling-based educational decision support system (DSS) with supplementary materials. This model, called Water Plan 2030, represents a general semi-arid watershed; it allows users to examine water management alternatives by changing input values for various water uses and basin conditions and immediately receive graphical outputs to compare decisions. The main goal of our DSS model is to foster students' abilities to make knowledgeable decisions with regard to water resources issues. There are two reasons we have developed this model for traditional classroom settings. First, the DSS model provides teachers with a mechanism for educating students about inter-related hydrologic concepts, complex systems and facilitates discussion of water resources issues. Second, Water Plan 2030 encourages student discovery of cause/effect relationships in a dynamic, hands-on environment and develops the ability to realize the implications of water management alternatives. The DSS model has been utilized in an undergraduate, non-major science class for 5 course hours, each of the past 4 semesters. Accompanying the PC-based model are supplementary materials to improve the effectiveness of implementation by emphasizing important concepts and guiding learners through the model components. These materials include in-class tutorials, introductory questions, role-playing activities and homework extensions that have been revised after each user session, based on student and instructor feedback. Most recently, we have developed individual lessons that teach specific model functions and concepts. These modules provide teachers the flexibility to adapt the model to meet numerous teaching goals. Evaluation results indicate that students improved their understanding of fundamental concepts and system interactions and showed the most improvement in questions related to water use by sector and sustainability issues. Model modifications have also improved student feedback of the model effectiveness and user- friendliness. Positive results from this project have created the demand for a web-based version, which will be online in late 2006.

Tholins as Coloring Agents on Solar System Bodies

NASA Technical Reports Server (NTRS)

Cruikshank, D. P.; Ore, C. M. Dalle; Imanaka, H.

2004-01-01

Pre-biotic organic materials appear to be common on many small bodies in the outer Solar System, as evidenced by the color properties of these objects. We report on our continuing study of color properties in connection with the presence of complex organic solids (tholins) among the planets and their satellites, the asteroids, and the trans- Neptunian objects (Kuiper Belt objects). Most small, icy bodies in the Solar System, whether they have high or low surface reflectance (albedo), show a pronounced downward slope in reflectance at wavelengths shorter than approx. 1 micron. This increasing absorption of sunlight toward shorter wavelengths is characteristic of pi-bonds in hydrocarbons having chains or rings of conjugated C atoms. Tholins, which contain polycyclic aromatic and aliphatic hydrocarbons, exhibit these color properties. Using the complex refractive indices of tholins in models of the reflectance spectra of icy bodies in the Solar System, we find that these complex organic materials satisfactorily account for the coloration so widely observed. The new results presented here show that the wide variety of colors of Kuiper Belt objects can be fit very well with tholins, as can the colors of Pluto and Triton. The implications of these fits of Kuiper Belt objects is that complex organic material is created on their surfaces by energetic particle bombardment of native ices, and also may be accreted from external sources. In the cases of Pluto and Triton, photochemistry of their weak N2 + CH4 + CO atmospheres produces complex organic molecules that precipitate to the surface, providing local color.

Prospects of application of additive technologies for increasing the efficiency of impeller machines

NASA Astrophysics Data System (ADS)

Belova, O. V.; Borisov, Yu. A.

2017-08-01

Impeller machine is a device in which the flow path carries out the supply (or retraction) of mechanical energy to the flow of a working fluid passing through the machine. To increase the efficiency of impeller machines, it is necessary to use design modern technologies, namely the use of numerical methods for conducting research in the field of gas dynamics, as well as additive manufacturing (AM) for the of both prototypes and production model. AM technologies are deservedly rightly called revolutionary because they give unique possibility for manufacturing products, creating perfect forms, both light and durable. The designers face the challenge of developing a new design methodology, since AM allows the use of the concept of "Complexity For Free". The "Complexity For Free" conception is based on: complexity of the form; hierarchical complexity; complexity of the material; functional complexity. The new technical items design method according to a functional principle is also investigated.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mehrez, Loujaine; Ghanem, Roger; Aitharaju, Venkat

Design of non-crimp fabric (NCF) composites entails major challenges pertaining to (1) the complex fine-scale morphology of the constituents, (2) the manufacturing-produced inconsistency of this morphology spatially, and thus (3) the ability to build reliable, robust, and efficient computational surrogate models to account for this complex nature. Traditional approaches to construct computational surrogate models have been to average over the fluctuations of the material properties at different scale lengths. This fails to account for the fine-scale features and fluctuations in morphology, material properties of the constituents, as well as fine-scale phenomena such as damage and cracks. In addition, it failsmore » to accurately predict the scatter in macroscopic properties, which is vital to the design process and behavior prediction. In this work, funded in part by the Department of Energy, we present an approach for addressing these challenges by relying on polynomial chaos representations of both input parameters and material properties at different scales. Moreover, we emphasize the efficiency and robustness of integrating the polynomial chaos expansion with multiscale tools to perform multiscale assimilation, characterization, propagation, and prediction, all of which are necessary to construct the data-driven surrogate models required to design under the uncertainty of composites. These data-driven constructions provide an accurate map from parameters (and their uncertainties) at all scales and the system-level behavior relevant for design. While this perspective is quite general and applicable to all multiscale systems, NCF composites present a particular hierarchy of scales that permits the efficient implementation of these concepts.« less

Size-dependent disproportionation (in 2-20 nm regime) and hybrid Bond Valence derived interatomic potentials for BaTaO2N

NASA Astrophysics Data System (ADS)

Anbalagan, Kousika; Thomas, Tiju

2018-05-01

Interatomic potentials for complex materials (like ceramic systems) are important for realistic molecular dynamics (MD) simulations. Such simulations are relevant for understanding equilibrium, transport and dynamical properties of materials, especially in the nanoregime. Here we derive a hybrid interatomic potential (based on bond valence (BV) derived Morse and Coulomb terms), for modeling a complex ceramic, barium tantalum oxynitride (BaTaO2N). This material has been chosen due to its relevance for capacitive and photoactive applications. However, the material presents processing challenges such as the emergence of non-stoichiometric phases during processing, demonstrating complex processing-property correlations. This makes MD investigations of this material both scientifically and technologically relevant. The BV based hybrid potential presented here has been used for simulating sintering of BaTaO2N nanoparticles ( 2-20 nm) under different conditions (using the relevant canonical ensemble). Notably, we show that sintering of particles of diameter < 10 nm requires no external sintering aids such as the addition of barium sources (since stoichiometry is preserved during heat treatment in this size regime). Also, we observe that sintering of particles > 10 nm in size results in the formation of a cluster of tantalum and oxygen atoms at the interface of the BaTaO2N particles. This is in agreement with the experimental reports. The results presented here suggest that the potential proposed can be used to explore dynamical properties of BaTaO2N and related systems. This work will also open avenues for development of nanoscience-enabled aid-free sintering approaches to this and related materials.

Origin of giant Martian polygons

NASA Technical Reports Server (NTRS)

Mcgill, George E.; Hills, L. S.

1992-01-01

Extensive areas of the Martian northern plains in Utopia and Acidalia planitiae are characterized by 'polygonal terrane'. Polygonal terrane consists of material cut by complex troughs defining a pattern resembling mudcracks, columnar joints, or frost-wedge polygons on earth. However, the Martian polygons are orders of magnitude larger than these potential earth analogues, leading to severe mechanical difficulties for genetic models based on simple analogy arguments. Plate-bending and finite element models indicate that shrinkage of desiccating sediment or cooling volcanics accompanied by differential compaction over buried topography can account for the stresses responsible for polygon troughs as well as the large size of the polygons. Although trough widths and depths relate primarily to shrinkage, the large scale of the polygonl pattern relates to the spacing between topographic elevations on the surface buried beneath polygonal terrane material. Geological relationships favor a sedimentary origin for polygonal terrane material, but our model is not dependent on the specific genesis. Our analysis also suggests that the polygons must have formed at a geologically rapid rate.

Salinity index determination of porous materials using open-ended probes

NASA Astrophysics Data System (ADS)

Szypłowska, Agnieszka; Kafarski, Marcin; Wilczek, Andrzej; Lewandowski, Arkadiusz; Skierucha, Wojciech

2017-01-01

The relations among soil water content, bulk electrical conductivity and electrical conductivity of soil solution can be described by a number of theoretical and empirical models. The aim of the paper is to examine the performance of open-ended coaxial probes with and without a short antenna in determination of complex dielectric permittivity spectra, moisture and salinity of porous materials using the salinity index approach. Glass beads of 0.26 and 1.24 mm average diameters moistened to various water contents with distilled water and KCl solutions were used to model the soil material. Due to the larger sensitivity zone, only the probe with the antenna enabled determination of bulk electrical conductivity and salinity index of the samples. The relations between bulk electrical conductivity and dielectric permittivity of the samples were highly linear, which was consistent with the salinity index model. The slope of the relation between salinity index and electrical conductivity of moistening solutions closely matched the value for 100 % sand presented in literature.

Accelerating materials discovery through the development of polymer databases

NASA Astrophysics Data System (ADS)

Audus, Debra

In our line of business we create chemical solutions for a wide range of applications, such as home and personal care, printing and packaging, automotive and structural coatings, and structural plastics and foams applications. In this environment, stable and highly automated workflows suitable to handle complex systems are a must. By satisfying these prerequisites, efficiency for the development of new materials can be significantly improved by combining modeling and experimental approaches. This is in fact in line with recent Materials Genome Initiative efforts sponsored by the US administration. From our experience, we know, that valuable contributions to product development are possible today by combining existing modeling techniques in an intelligent fashion, provided modeling and experiment work closely together. In my presentation I intend to review approaches to build and parameterize soft matter systems. As an example of our standard workflow, I will show a few applications, which include the design of a stabilizer molecule for dispersing polymer particles and the simulation of polystyrene dispersions.

Method for preparing radiopharmaceutical complexes

DOEpatents

Jones, Alun G.; Davison, Alan; Abrams, Michael J.

1989-05-02

A method for preparing radiopharmaceutical complexes that are substantially free of the reaction materials used to produce the radiopharmaceutical complex is disclosed. The method involves admixing in a suitable first solvent in a container a target seeking ligand or salt or metal adduct thereof, a radionuclide label, and a reducing agent for said radionuclide, thereby forming said radiopharmaceutical complex; coating the interior walls of the container with said pharmaceutical complex; discarding the solvent containing by-products and unreacted starting reaction materials; and removing the radiopharmaceutical complex from said walls by dissolving it in a second solvent, thereby obtaining said radiopharmaceutical complex substantially free of by-products and unreacted starting materials.

Verification of the Icarus Material Response Tool

NASA Technical Reports Server (NTRS)

Schroeder, Olivia; Palmer, Grant; Stern, Eric; Schulz, Joseph; Muppidi, Suman; Martin, Alexandre

2017-01-01

Due to the complex physics encountered during reentry, material response solvers are used for two main purposes: improve the understanding of the physical phenomena; and design and size thermal protection systems (TPS). Icarus, is a three dimensional, unstructured material response tool that is intended to be used for design while maintaining the flexibility to easily implement physical models as needed. Because TPS selection and sizing is critical, it is of the utmost importance that the design tools be extensively verified and validated before their use. Verification tests aim at insuring that the numerical schemes and equations are implemented correctly by comparison to analytical solutions and grid convergence tests.

Using SpaceClaimTD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

NASA Technical Reports Server (NTRS)

Fabanich, William A., Jr.

2014-01-01

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractor's thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces/solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing/repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the "mark-up" of that geometry. These so-called "mark-ups" control how finite element (FE) meshes are to be generated through the "tagging" of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. "Domain-tags" were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine the objects each time as one would if using TDMesher. The use of SpaceClaim/TD Direct helps simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It also saves time and effort in the subsequent analysis.

Using SpaceClaim/TD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

NASA Technical Reports Server (NTRS)

Fabanich, William

2014-01-01

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractors thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the mark-up of that geometry. These so-called mark-ups control how finite element (FE) meshes were generated and allowed the tagging of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. Domain-tags were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine these objects each time as one would if using TD Mesher.The use of SpaceClaim/TD Direct has helped simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It has also saved time and effort in the subsequent analysis.

Finite Element Simulation of Compression Molding of Woven Fabric Carbon Fiber/Epoxy Composites: Part I Material Model Development

DOE PAGES

Li, Yang; Zhao, Qiangsheng; Mirdamadi, Mansour; ...

2016-01-06

Woven fabric carbon fiber/epoxy composites made through compression molding are one of the promising choices of material for the vehicle light-weighting strategy. Previous studies have shown that the processing conditions can have substantial influence on the performance of this type of the material. Therefore the optimization of the compression molding process is of great importance to the manufacturing practice. An efficient way to achieve the optimized design of this process would be through conducting finite element (FE) simulations of compression molding for woven fabric carbon fiber/epoxy composites. However, performing such simulation remains a challenging task for FE as multiple typesmore » of physics are involved during the compression molding process, including the epoxy resin curing and the complex mechanical behavior of woven fabric structure. In the present study, the FE simulation of the compression molding process of resin based woven fabric composites at continuum level is conducted, which is enabled by the implementation of an integrated material modeling methodology in LS-Dyna. Specifically, the chemo-thermo-mechanical problem of compression molding is solved through the coupling of three material models, i.e., one thermal model for temperature history in the resin, one mechanical model to update the curing-dependent properties of the resin and another mechanical model to simulate the behavior of the woven fabric composites. Preliminary simulations of the carbon fiber/epoxy woven fabric composites in LS-Dyna are presented as a demonstration, while validations and models with real part geometry are planned in the future work.« less

A comprehensive constitutive law for waxy crude oil: a thixotropic yield stress fluid.

PubMed

Dimitriou, Christopher J; McKinley, Gareth H

2014-09-21

Guided by a series of discriminating rheometric tests, we develop a new constitutive model that can quantitatively predict the key rheological features of waxy crude oils. We first develop a series of model crude oils, which are characterized by a complex thixotropic and yielding behavior that strongly depends on the shear history of the sample. We then outline the development of an appropriate preparation protocol for carrying out rheological measurements, to ensure consistent and reproducible initial conditions. We use RheoPIV measurements of the local kinematics within the fluid under imposed deformations in order to validate the selection of a particular protocol. Velocimetric measurements are also used to document the presence of material instabilities within the model crude oil under conditions of imposed steady shearing. These instabilities are a result of the underlying non-monotonic steady flow curve of the material. Three distinct deformation histories are then used to probe the material's constitutive response. These deformations are steady shear, transient response to startup of steady shear with different aging times, and large amplitude oscillatory shear (LAOS). The material response to these three different flows is used to motivate the development of an appropriate constitutive model. This model (termed the IKH model) is based on a framework adopted from plasticity theory and implements an additive strain decomposition into characteristic reversible (elastic) and irreversible (plastic) contributions, coupled with the physical processes of isotropic and kinematic hardening. Comparisons of experimental to simulated response for all three flows show good quantitative agreement, validating the chosen approach for developing constitutive models for this class of materials.

Kinetics of thermolysis of lanthanum nitrate with hexamethylenetetramine: Crystal structure, TG-DSC, impact and friction sensitivity studies, Part-96

NASA Astrophysics Data System (ADS)

Nibha; Baranwal, B. P.; Singh, Gurdip; Singh, C. P.; Daniliuc, Constantin G.; Soni, P. K.; Nath, Yogeshwar

2014-11-01

The development of high energetic materials includes process ability and the ability to attain insensitive munitions (IM). This paper investigates the preparation of lanthanum metal nitrate complex of hexamethylenetetramine in water at room temperature. This complex of molecular formulae [La (NO3)2(H2O)6] (2HMTA) (NO3-) (H2O) was characterized by X-ray crystallography. Thermal decomposition was investigated using TG, TG-DSC and ignition delay measurements. Kinetic analysis of isothermal TG data has been investigated using model fitting methods as well as model free isoconversional methods. The sensitivity measurements towards mechanical destructive stimuli such as impact and friction were carried out and the complex was found to be insensitive. In order to identify the end product of thermolysis, X-ray diffraction patterns of end product was carried out which proves the formation of La2O3.

Optimisation of Fabric Reinforced Polymer Composites Using a Variant of Genetic Algorithm

NASA Astrophysics Data System (ADS)

Axinte, Andrei; Taranu, Nicolae; Bejan, Liliana; Hudisteanu, Iuliana

2017-12-01

Fabric reinforced polymeric composites are high performance materials with a rather complex fabric geometry. Therefore, modelling this type of material is a cumbersome task, especially when an efficient use is targeted. One of the most important issue of its design process is the optimisation of the individual laminae and of the laminated structure as a whole. In order to do that, a parametric model of the material has been defined, emphasising the many geometric variables needed to be correlated in the complex process of optimisation. The input parameters involved in this work, include: widths or heights of the tows and the laminate stacking sequence, which are discrete variables, while the gaps between adjacent tows and the height of the neat matrix are continuous variables. This work is one of the first attempts of using a Genetic Algorithm ( GA) to optimise the geometrical parameters of satin reinforced multi-layer composites. Given the mixed type of the input parameters involved, an original software called SOMGA (Satin Optimisation with a Modified Genetic Algorithm) has been conceived and utilised in this work. The main goal is to find the best possible solution to the problem of designing a composite material which is able to withstand to a given set of external, in-plane, loads. The optimisation process has been performed using a fitness function which can analyse and compare mechanical behaviour of different fabric reinforced composites, the results being correlated with the ultimate strains, which demonstrate the efficiency of the composite structure.

Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lim, Hojun; Abdeljawad, Fadi; Owen, Steven J.

Here, the mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FEmore » meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g. additive manufacturing and microstructure evolution of multi-phase multi-component systems, into continuum-scale frameworks of the mechanical properties.« less

Rapid prototyping in aortic surgery.

PubMed

Bangeas, Petros; Voulalas, Grigorios; Ktenidis, Kiriakos

2016-04-01

3D printing provides the sequential addition of material layers and, thus, the opportunity to print parts and components made of different materials with variable mechanical and physical properties. It helps us create 3D anatomical models for the better planning of surgical procedures when needed, since it can reveal any complex anatomical feature. Images of abdominal aortic aneurysms received by computed tomographic angiography were converted into 3D images using a Google SketchUp free software and saved in stereolithography format. Using a 3D printer (Makerbot), a model made of polylactic acid material (thermoplastic filament) was printed. A 3D model of an abdominal aorta aneurysm was created in 138 min, while the model was a precise copy of the aorta visualized in the computed tomographic images. The total cost (including the initial cost of the printer) reached 1303.00 euros. 3D imaging and modelling using different materials can be very useful in cases when anatomical difficulties are recognized through the computed tomographic images and a tactile approach is demanded preoperatively. In this way, major complications during abdominal aorta aneurysm management can be predicted and prevented. Furthermore, the model can be used as a mould; the development of new, more biocompatible, less antigenic and individualized can become a challenge in the future. © The Author 2016. Published by Oxford University Press on behalf of the European Association for Cardio-Thoracic Surgery. All rights reserved.

Advances in theory and their application within the field of zeolite chemistry.

PubMed

Van Speybroeck, Veronique; Hemelsoet, Karen; Joos, Lennart; Waroquier, Michel; Bell, Robert G; Catlow, C Richard A

2015-10-21

Zeolites are versatile and fascinating materials which are vital for a wide range of industries, due to their unique structural and chemical properties, which are the basis of applications in gas separation, ion exchange and catalysis. Given their economic impact, there is a powerful incentive for smart design of new materials with enhanced functionalities to obtain the best material for a given application. Over the last decades, theoretical modeling has matured to a level that model guided design has become within reach. Major hurdles have been overcome to reach this point and almost all contemporary methods in computational materials chemistry are actively used in the field of modeling zeolite chemistry and applications. Integration of complementary modeling approaches is necessary to obtain reliable predictions and rationalizations from theory. A close synergy between experimentalists and theoreticians has led to a deep understanding of the complexity of the system at hand, but also allowed the identification of shortcomings in current theoretical approaches. Inspired by the importance of zeolite characterization which can now be performed at the single atom and single molecule level from experiment, computational spectroscopy has grown in importance in the last decade. In this review most of the currently available modeling tools are introduced and illustrated on the most challenging problems in zeolite science. Directions for future model developments will be given.

Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks

DOE PAGES

Lim, Hojun; Abdeljawad, Fadi; Owen, Steven J.; ...

2016-04-25

Here, the mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FEmore » meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g. additive manufacturing and microstructure evolution of multi-phase multi-component systems, into continuum-scale frameworks of the mechanical properties.« less

Generalized Ellipsometry on Complex Nanostructures and Low-Symmetry Materials

NASA Astrophysics Data System (ADS)

Mock, Alyssa Lynn

In this thesis, complex anisotropic materials are investigated and characterized by generalized ellipsometry. In recent years, anisotropic materials have gained considerable interest for novel applications in electronic and optoelectronic devices, mostly due to unique properties that originate from reduced crystal symmetry. Examples include white solid-state lighting devices which have become ubiquitous just recently, and the emergence of high-power, high-voltage electronic transistors and switches in all-electric vehicles. The incorporation of single crystalline material with low crystal symmetry into novel device structures requires reconsideration of existing optical characterization approaches. Here, the generalized ellipsometry concept is extended to include applications for materials with monoclinic and triclinic symmetries. A model eigendielectric displacement vector approach is developed, described and utilized to characterize monoclinic materials. Materials are investigated in spectral regions spanning from the far-infrared to the vacuum ultraviolet. Examples are demonstrated for phonon mode determination in cadmium tungstate and yttrium silicate and for band-to-band transitions in gallia (beta-Ga2O3) single crystals. Furthermore, the anisotropic optical properties of an emerging class of spatially coherent heterostructure materials with nanostructure dimensions are investigated. The so-called anisotropic effective medium approximation for slanted columnar thin films is extended to the concept of slanted columnar heterostructure thin films as well as core-shell heterostructure thin films. Examples include the determination of band-to-band transitions, phonon modes and oxidation properties of cobalt-oxide core shell structures and gas-liquid-solid distribution during controlled adsorption of organic solvents in silicon slanted columnar thin films.

Brittle materials at high-loading rates: an open area of research

NASA Astrophysics Data System (ADS)

Forquin, Pascal

2017-01-01

Brittle materials are extensively used in many civil and military applications involving high-strain-rate loadings such as: blasting or percussive drilling of rocks, ballistic impact against ceramic armour or transparent windshields, plastic explosives used to damage or destroy concrete structures, soft or hard impacts against concrete structures and so on. With all of these applications, brittle materials are subjected to intense loadings characterized by medium to extremely high strain rates (few tens to several tens of thousands per second) leading to extreme and/or specific damage modes such as multiple fragmentation, dynamic cracking, pore collapse, shearing, mode II fracturing and/or microplasticity mechanisms in the material. Additionally, brittle materials exhibit complex features such as a strong strain-rate sensitivity and confining pressure sensitivity that justify expending greater research efforts to understand these complex features. Currently, the most popular dynamic testing techniques used for this are based on the use of split Hopkinson pressure bar methodologies and/or plate-impact testing methods. However, these methods do have some critical limitations and drawbacks when used to investigate the behaviour of brittle materials at high loading rates. The present theme issue of Philosophical Transactions A provides an overview of the latest experimental methods and numerical tools that are currently being developed to investigate the behaviour of brittle materials at high loading rates. This article is part of the themed issue 'Experimental testing and modelling of brittle materials at high strain rates'.

Brittle materials at high-loading rates: an open area of research

PubMed Central

2017-01-01

Brittle materials are extensively used in many civil and military applications involving high-strain-rate loadings such as: blasting or percussive drilling of rocks, ballistic impact against ceramic armour or transparent windshields, plastic explosives used to damage or destroy concrete structures, soft or hard impacts against concrete structures and so on. With all of these applications, brittle materials are subjected to intense loadings characterized by medium to extremely high strain rates (few tens to several tens of thousands per second) leading to extreme and/or specific damage modes such as multiple fragmentation, dynamic cracking, pore collapse, shearing, mode II fracturing and/or microplasticity mechanisms in the material. Additionally, brittle materials exhibit complex features such as a strong strain-rate sensitivity and confining pressure sensitivity that justify expending greater research efforts to understand these complex features. Currently, the most popular dynamic testing techniques used for this are based on the use of split Hopkinson pressure bar methodologies and/or plate-impact testing methods. However, these methods do have some critical limitations and drawbacks when used to investigate the behaviour of brittle materials at high loading rates. The present theme issue of Philosophical Transactions A provides an overview of the latest experimental methods and numerical tools that are currently being developed to investigate the behaviour of brittle materials at high loading rates. This article is part of the themed issue ‘Experimental testing and modelling of brittle materials at high strain rates’. PMID:27956517

Brittle materials at high-loading rates: an open area of research.

PubMed

Forquin, Pascal

2017-01-28

Brittle materials are extensively used in many civil and military applications involving high-strain-rate loadings such as: blasting or percussive drilling of rocks, ballistic impact against ceramic armour or transparent windshields, plastic explosives used to damage or destroy concrete structures, soft or hard impacts against concrete structures and so on. With all of these applications, brittle materials are subjected to intense loadings characterized by medium to extremely high strain rates (few tens to several tens of thousands per second) leading to extreme and/or specific damage modes such as multiple fragmentation, dynamic cracking, pore collapse, shearing, mode II fracturing and/or microplasticity mechanisms in the material. Additionally, brittle materials exhibit complex features such as a strong strain-rate sensitivity and confining pressure sensitivity that justify expending greater research efforts to understand these complex features. Currently, the most popular dynamic testing techniques used for this are based on the use of split Hopkinson pressure bar methodologies and/or plate-impact testing methods. However, these methods do have some critical limitations and drawbacks when used to investigate the behaviour of brittle materials at high loading rates. The present theme issue of Philosophical Transactions A provides an overview of the latest experimental methods and numerical tools that are currently being developed to investigate the behaviour of brittle materials at high loading rates.This article is part of the themed issue 'Experimental testing and modelling of brittle materials at high strain rates'. © 2016 The Author(s).

Nonlinear optical properties and excited state dynamics of sandwich-type mixed (phthalocyaninato)(Schiff-base) triple-decker complexes: Effect of rare earth atom

NASA Astrophysics Data System (ADS)

Li, Zhongguo; Gao, Feng; Xiao, Zhengguo; Wu, Xingzhi; Zuo, Jinglin; Song, Yinglin

2018-07-01

The third-order nonlinear optical properties of two di-lanthanide (Ln = Tb and Dy) sandwich complexes with mixed phthalocyanine and Schiff-base ligands were studied using Z-scan technique at 532 nm with 20 ps and 4 ns pulses. Both complexes exhibit reverse saturable absorption and self-focusing effect in ps regime, while the second-order hyperpolarizability decreases from Dy to Tb. Interestingly, the Tb triple-decker complexes show larger nonlinear absorption than Dy complexes on ns timescale. The time-resolved pump-probe measurements demonstrate that the nonlinear optical response was caused by excited-state mechanism related to the five-level model, while the singlet state lifetime of Dy complexes is 3 times shorter than that of Tb complexes. Our results indicate the lanthanide ions play a critical role in the photo-physical properties of triple-decker phthalocyanine complexes for their application as optical limiting materials.

High Speed Dynamics in Brittle Materials

NASA Astrophysics Data System (ADS)

Hiermaier, Stefan

2015-06-01

Brittle Materials under High Speed and Shock loading provide a continuous challenge in experimental physics, analysis and numerical modelling, and consequently for engineering design. The dependence of damage and fracture processes on material-inherent length and time scales, the influence of defects, rate-dependent material properties and inertia effects on different scales make their understanding a true multi-scale problem. In addition, it is not uncommon that materials show a transition from ductile to brittle behavior when the loading rate is increased. A particular case is spallation, a brittle tensile failure induced by the interaction of stress waves leading to a sudden change from compressive to tensile loading states that can be invoked in various materials. This contribution highlights typical phenomena occurring when brittle materials are exposed to high loading rates in applications such as blast and impact on protective structures, or meteorite impact on geological materials. A short review on experimental methods that are used for dynamic characterization of brittle materials will be given. A close interaction of experimental analysis and numerical simulation has turned out to be very helpful in analyzing experimental results. For this purpose, adequate numerical methods are required. Cohesive zone models are one possible method for the analysis of brittle failure as long as some degree of tension is present. Their recent successful application for meso-mechanical simulations of concrete in Hopkinson-type spallation tests provides new insight into the dynamic failure process. Failure under compressive loading is a particular challenge for numerical simulations as it involves crushing of material which in turn influences stress states in other parts of a structure. On a continuum scale, it can be modeled using more or less complex plasticity models combined with failure surfaces, as will be demonstrated for ceramics. Models which take microstructural cracking directly into account may provide a more physics-based approach for compressive failure in the future.