Sample records for accurate material models

  1. Local Debonding and Fiber Breakage in Composite Materials Modeled Accurately

    NASA Technical Reports Server (NTRS)

    Bednarcyk, Brett A.; Arnold, Steven M.

    2001-01-01

    A prerequisite for full utilization of composite materials in aerospace components is accurate design and life prediction tools that enable the assessment of component performance and reliability. Such tools assist both structural analysts, who design and optimize structures composed of composite materials, and materials scientists who design and optimize the composite materials themselves. NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) software package (http://www.grc.nasa.gov/WWW/LPB/mac) addresses this need for composite design and life prediction tools by providing a widely applicable and accurate approach to modeling composite materials. Furthermore, MAC/GMC serves as a platform for incorporating new local models and capabilities that are under development at NASA, thus enabling these new capabilities to progress rapidly to a stage in which they can be employed by the code's end users.

  2. 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.

  3. Development of accurate potentials to explore the structure of water on 2D materials

    NASA Astrophysics Data System (ADS)

    Bejagam, Karteek; Singh, Samrendra; Deshmukh, Sanket; Deshmkuh Group Team; Samrendra Group Collaboration

    Water play an important role in many biological and non-biological process. Thus structure of water at various interfaces and under confinement has always been the topic of immense interest. 2-D materials have shown great potential in surface coating applications and nanofluidic devices. However, the exact atomic level understanding of the wettability of single layer of these 2-D materials is still lacking mainly due to lack of experimental techniques and computational methodologies including accurate force-field potentials and algorithms to measure the contact angle of water. In the present study, we have developed a new algorithm to measure the accurate contact angle between water and 2-D materials. The algorithm is based on fitting the best sphere to the shape of the droplet. This novel spherical fitting method accounts for every individual molecule of the droplet, rather than those at the surface only. We employ this method of contact angle measurements to develop the accurate non-bonded potentials between water and 2-D materials including graphene and boron nitride (BN) to reproduce the experimentally observed contact angle of water on these 2-D materials. Different water models such as SPC, SPC/Fw, and TIP3P were used to study the structure of water at the interfaces.

  4. Multi-Physics Computational Grains (MPCGs): Newly-Developed Accurate and Efficient Numerical Methods for Micromechanical Modeling of Multifunctional Materials and Composites

    NASA Astrophysics Data System (ADS)

    Bishay, Peter L.

    This study presents a new family of highly accurate and efficient computational methods for modeling the multi-physics of multifunctional materials and composites in the micro-scale named "Multi-Physics Computational Grains" (MPCGs). Each "mathematical grain" has a random polygonal/polyhedral geometrical shape that resembles the natural shapes of the material grains in the micro-scale where each grain is surrounded by an arbitrary number of neighboring grains. The physics that are incorporated in this study include: Linear Elasticity, Electrostatics, Magnetostatics, Piezoelectricity, Piezomagnetism and Ferroelectricity. However, the methods proposed here can be extended to include more physics (thermo-elasticity, pyroelectricity, electric conduction, heat conduction, etc.) in their formulation, different analysis types (dynamics, fracture, fatigue, etc.), nonlinearities, different defect shapes, and some of the 2D methods can also be extended to 3D formulation. We present "Multi-Region Trefftz Collocation Grains" (MTCGs) as a simple and efficient method for direct and inverse problems, "Trefftz-Lekhnitskii Computational Gains" (TLCGs) for modeling porous and composite smart materials, "Hybrid Displacement Computational Grains" (HDCGs) as a general method for modeling multifunctional materials and composites, and finally "Radial-Basis-Functions Computational Grains" (RBFCGs) for modeling functionally-graded materials, magneto-electro-elastic (MEE) materials and the switching phenomena in ferroelectric materials. The first three proposed methods are suitable for direct numerical simulation (DNS) of the micromechanics of smart composite/porous materials with non-symmetrical arrangement of voids/inclusions, and provide minimal effort in meshing and minimal time in computations, since each grain can represent the matrix of a composite and can include a pore or an inclusion. The last three methods provide stiffness matrix in their formulation and hence can be readily

  5. Generating Facial Expressions Using an Anatomically Accurate Biomechanical Model.

    PubMed

    Wu, Tim; Hung, Alice; Mithraratne, Kumar

    2014-11-01

    This paper presents a computational framework for modelling the biomechanics of human facial expressions. A detailed high-order (Cubic-Hermite) finite element model of the human head was constructed using anatomical data segmented from magnetic resonance images. The model includes a superficial soft-tissue continuum consisting of skin, the subcutaneous layer and the superficial Musculo-Aponeurotic system. Embedded within this continuum mesh, are 20 pairs of facial muscles which drive facial expressions. These muscles were treated as transversely-isotropic and their anatomical geometries and fibre orientations were accurately depicted. In order to capture the relative composition of muscles and fat, material heterogeneity was also introduced into the model. Complex contact interactions between the lips, eyelids, and between superficial soft tissue continuum and deep rigid skeletal bones were also computed. In addition, this paper investigates the impact of incorporating material heterogeneity and contact interactions, which are often neglected in similar studies. Four facial expressions were simulated using the developed model and the results were compared with surface data obtained from a 3D structured-light scanner. Predicted expressions showed good agreement with the experimental data.

  6. Accurate force field for molybdenum by machine learning large materials data

    NASA Astrophysics Data System (ADS)

    Chen, Chi; Deng, Zhi; Tran, Richard; Tang, Hanmei; Chu, Iek-Heng; Ong, Shyue Ping

    2017-09-01

    In this work, we present a highly accurate spectral neighbor analysis potential (SNAP) model for molybdenum (Mo) developed through the rigorous application of machine learning techniques on large materials data sets. Despite Mo's importance as a structural metal, existing force fields for Mo based on the embedded atom and modified embedded atom methods do not provide satisfactory accuracy on many properties. We will show that by fitting to the energies, forces, and stress tensors of a large density functional theory (DFT)-computed dataset on a diverse set of Mo structures, a Mo SNAP model can be developed that achieves close to DFT accuracy in the prediction of a broad range of properties, including elastic constants, melting point, phonon spectra, surface energies, grain boundary energies, etc. We will outline a systematic model development process, which includes a rigorous approach to structural selection based on principal component analysis, as well as a differential evolution algorithm for optimizing the hyperparameters in the model fitting so that both the model error and the property prediction error can be simultaneously lowered. We expect that this newly developed Mo SNAP model will find broad applications in large and long-time scale simulations.

  7. Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

    NASA Astrophysics Data System (ADS)

    Xie, Tian; Grossman, Jeffrey C.

    2018-04-01

    The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either constrains the model to certain crystal types or makes it difficult to provide chemical insights. Here, we develop a crystal graph convolutional neural networks framework to directly learn material properties from the connection of atoms in the crystal, providing a universal and interpretable representation of crystalline materials. Our method provides a highly accurate prediction of density functional theory calculated properties for eight different properties of crystals with various structure types and compositions after being trained with 1 04 data points. Further, our framework is interpretable because one can extract the contributions from local chemical environments to global properties. Using an example of perovskites, we show how this information can be utilized to discover empirical rules for materials design.

  8. Material model validation for laser shock peening process simulation

    NASA Astrophysics Data System (ADS)

    Amarchinta, H. K.; Grandhi, R. V.; Langer, K.; Stargel, D. S.

    2009-01-01

    Advanced mechanical surface enhancement techniques have been used successfully to increase the fatigue life of metallic components. These techniques impart deep compressive residual stresses into the component to counter potentially damage-inducing tensile stresses generated under service loading. Laser shock peening (LSP) is an advanced mechanical surface enhancement technique used predominantly in the aircraft industry. To reduce costs and make the technique available on a large-scale basis for industrial applications, simulation of the LSP process is required. Accurate simulation of the LSP process is a challenging task, because the process has many parameters such as laser spot size, pressure profile and material model that must be precisely determined. This work focuses on investigating the appropriate material model that could be used in simulation and design. In the LSP process material is subjected to strain rates of 106 s-1, which is very high compared with conventional strain rates. The importance of an accurate material model increases because the material behaves significantly different at such high strain rates. This work investigates the effect of multiple nonlinear material models for representing the elastic-plastic behavior of materials. Elastic perfectly plastic, Johnson-Cook and Zerilli-Armstrong models are used, and the performance of each model is compared with available experimental results.

  9. Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.; Dayton, James A., Jr.

    1997-01-01

    Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional electromagnetic computer code, MAFIA. Cold-test parameters have been calculated for several helical traveling-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making it possible, for the first time, to design a complete TWT via computer simulation.

  10. Mental models accurately predict emotion transitions.

    PubMed

    Thornton, Mark A; Tamir, Diana I

    2017-06-06

    Successful social interactions depend on people's ability to predict others' future actions and emotions. People possess many mechanisms for perceiving others' current emotional states, but how might they use this information to predict others' future states? We hypothesized that people might capitalize on an overlooked aspect of affective experience: current emotions predict future emotions. By attending to regularities in emotion transitions, perceivers might develop accurate mental models of others' emotional dynamics. People could then use these mental models of emotion transitions to predict others' future emotions from currently observable emotions. To test this hypothesis, studies 1-3 used data from three extant experience-sampling datasets to establish the actual rates of emotional transitions. We then collected three parallel datasets in which participants rated the transition likelihoods between the same set of emotions. Participants' ratings of emotion transitions predicted others' experienced transitional likelihoods with high accuracy. Study 4 demonstrated that four conceptual dimensions of mental state representation-valence, social impact, rationality, and human mind-inform participants' mental models. Study 5 used 2 million emotion reports on the Experience Project to replicate both of these findings: again people reported accurate models of emotion transitions, and these models were informed by the same four conceptual dimensions. Importantly, neither these conceptual dimensions nor holistic similarity could fully explain participants' accuracy, suggesting that their mental models contain accurate information about emotion dynamics above and beyond what might be predicted by static emotion knowledge alone.

  11. Mental models accurately predict emotion transitions

    PubMed Central

    Thornton, Mark A.; Tamir, Diana I.

    2017-01-01

    Successful social interactions depend on people’s ability to predict others’ future actions and emotions. People possess many mechanisms for perceiving others’ current emotional states, but how might they use this information to predict others’ future states? We hypothesized that people might capitalize on an overlooked aspect of affective experience: current emotions predict future emotions. By attending to regularities in emotion transitions, perceivers might develop accurate mental models of others’ emotional dynamics. People could then use these mental models of emotion transitions to predict others’ future emotions from currently observable emotions. To test this hypothesis, studies 1–3 used data from three extant experience-sampling datasets to establish the actual rates of emotional transitions. We then collected three parallel datasets in which participants rated the transition likelihoods between the same set of emotions. Participants’ ratings of emotion transitions predicted others’ experienced transitional likelihoods with high accuracy. Study 4 demonstrated that four conceptual dimensions of mental state representation—valence, social impact, rationality, and human mind—inform participants’ mental models. Study 5 used 2 million emotion reports on the Experience Project to replicate both of these findings: again people reported accurate models of emotion transitions, and these models were informed by the same four conceptual dimensions. Importantly, neither these conceptual dimensions nor holistic similarity could fully explain participants’ accuracy, suggesting that their mental models contain accurate information about emotion dynamics above and beyond what might be predicted by static emotion knowledge alone. PMID:28533373

  12. A model-updating procedure to stimulate piezoelectric transducers accurately.

    PubMed

    Piranda, B; Ballandras, S; Steichen, W; Hecart, B

    2001-09-01

    The use of numerical calculations based on finite element methods (FEM) has yielded significant improvements in the simulation and design of piezoelectric transducers piezoelectric transducer utilized in acoustic imaging. However, the ultimate precision of such models is directly controlled by the accuracy of material characterization. The present work is dedicated to the development of a model-updating technique adapted to the problem of piezoelectric transducer. The updating process is applied using the experimental admittance of a given structure for which a finite element analysis is performed. The mathematical developments are reported and then applied to update the entries of a FEM of a two-layer structure (a PbZrTi-PZT-ridge glued on a backing) for which measurements were available. The efficiency of the proposed approach is demonstrated, yielding the definition of a new set of constants well adapted to predict the structure response accurately. Improvement of the proposed approach, consisting of the updating of material coefficients not only on the admittance but also on the impedance data, is finally discussed.

  13. 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.

  14. 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.

  15. Accurate van der Waals force field for gas adsorption in porous materials.

    PubMed

    Sun, Lei; Yang, Li; Zhang, Ya-Dong; Shi, Qi; Lu, Rui-Feng; Deng, Wei-Qiao

    2017-09-05

    An accurate van der Waals force field (VDW FF) was derived from highly precise quantum mechanical (QM) calculations. Small molecular clusters were used to explore van der Waals interactions between gas molecules and porous materials. The parameters of the accurate van der Waals force field were determined by QM calculations. To validate the force field, the prediction results from the VDW FF were compared with standard FFs, such as UFF, Dreiding, Pcff, and Compass. The results from the VDW FF were in excellent agreement with the experimental measurements. This force field can be applied to the prediction of the gas density (H 2 , CO 2 , C 2 H 4 , CH 4 , N 2 , O 2 ) and adsorption performance inside porous materials, such as covalent organic frameworks (COFs), zeolites and metal organic frameworks (MOFs), consisting of H, B, N, C, O, S, Si, Al, Zn, Mg, Ni, and Co. This work provides a solid basis for studying gas adsorption in porous materials. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  16. 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

  17. Modeling of capacitor charging dynamics in an energy harvesting system considering accurate electromechanical coupling effects

    NASA Astrophysics Data System (ADS)

    Bagheri, Shahriar; Wu, Nan; Filizadeh, Shaahin

    2018-06-01

    This paper presents an iterative numerical method that accurately models an energy harvesting system charging a capacitor with piezoelectric patches. The constitutive relations of piezoelectric materials connected with an external charging circuit with a diode bridge and capacitors lead to the electromechanical coupling effect and the difficulty of deriving accurate transient mechanical response, as well as the charging progress. The proposed model is built upon the Euler-Bernoulli beam theory and takes into account the electromechanical coupling effects as well as the dynamic process of charging an external storage capacitor. The model is validated through experimental tests on a cantilever beam coated with piezoelectric patches. Several parametric studies are performed and the functionality of the model is verified. The efficiency of power harvesting system can be predicted and tuned considering variations in different design parameters. Such a model can be utilized to design robust and optimal energy harvesting system.

  18. Validation of an Accurate Three-Dimensional Helical Slow-Wave Circuit Model

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    1997-01-01

    The helical slow-wave circuit embodies a helical coil of rectangular tape supported in a metal barrel by dielectric support rods. Although the helix slow-wave circuit remains the mainstay of the traveling-wave tube (TWT) industry because of its exceptionally wide bandwidth, a full helical circuit, without significant dimensional approximations, has not been successfully modeled until now. Numerous attempts have been made to analyze the helical slow-wave circuit so that the performance could be accurately predicted without actually building it, but because of its complex geometry, many geometrical approximations became necessary rendering the previous models inaccurate. In the course of this research it has been demonstrated that using the simulation code, MAFIA, the helical structure can be modeled with actual tape width and thickness, dielectric support rod geometry and materials. To demonstrate the accuracy of the MAFIA model, the cold-test parameters including dispersion, on-axis interaction impedance and attenuation have been calculated for several helical TWT slow-wave circuits with a variety of support rod geometries including rectangular and T-shaped rods, as well as various support rod materials including isotropic, anisotropic and partially metal coated dielectrics. Compared with experimentally measured results, the agreement is excellent. With the accuracy of the MAFIA helical model validated, the code was used to investigate several conventional geometric approximations in an attempt to obtain the most computationally efficient model. Several simplifications were made to a standard model including replacing the helical tape with filaments, and replacing rectangular support rods with shapes conforming to the cylindrical coordinate system with effective permittivity. The approximate models are compared with the standard model in terms of cold-test characteristics and computational time. The model was also used to determine the sensitivity of various

  19. Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3

    NASA Astrophysics Data System (ADS)

    Buckeridge, J.; Taylor, F. H.; Catlow, C. R. A.

    2016-04-01

    Complex perovskite oxides are promising materials for cathode layers in solid oxide fuel cells. Such materials have intricate electronic, magnetic, and crystalline structures that prove challenging to model accurately. We analyze a wide range of standard density functional theory approaches to modeling a highly promising system, the perovskite LaCoO3, focusing on optimizing the Hubbard U parameter to treat the self-interaction of the B-site cation's d states, in order to determine the most appropriate method to study defect formation and the effect of spin on local structure. By calculating structural and electronic properties for different magnetic states we determine that U =4 eV for Co in LaCoO3 agrees best with available experiments. We demonstrate that the generalized gradient approximation (PBEsol +U ) is most appropriate for studying structure versus spin state, while the local density approximation (LDA +U ) is most appropriate for determining accurate energetics for defect properties.

  20. Accurate lithography simulation model based on convolutional neural networks

    NASA Astrophysics Data System (ADS)

    Watanabe, Yuki; Kimura, Taiki; Matsunawa, Tetsuaki; Nojima, Shigeki

    2017-07-01

    Lithography simulation is an essential technique for today's semiconductor manufacturing process. In order to calculate an entire chip in realistic time, compact resist model is commonly used. The model is established for faster calculation. To have accurate compact resist model, it is necessary to fix a complicated non-linear model function. However, it is difficult to decide an appropriate function manually because there are many options. This paper proposes a new compact resist model using CNN (Convolutional Neural Networks) which is one of deep learning techniques. CNN model makes it possible to determine an appropriate model function and achieve accurate simulation. Experimental results show CNN model can reduce CD prediction errors by 70% compared with the conventional model.

  1. A novel method for the accurate evaluation of Poisson's ratio of soft polymer materials.

    PubMed

    Lee, Jae-Hoon; Lee, Sang-Soo; Chang, Jun-Dong; Thompson, Mark S; Kang, Dong-Joong; Park, Sungchan; Park, Seonghun

    2013-01-01

    A new method with a simple algorithm was developed to accurately measure Poisson's ratio of soft materials such as polyvinyl alcohol hydrogel (PVA-H) with a custom experimental apparatus consisting of a tension device, a micro X-Y stage, an optical microscope, and a charge-coupled device camera. In the proposed method, the initial positions of the four vertices of an arbitrarily selected quadrilateral from the sample surface were first measured to generate a 2D 1st-order 4-node quadrilateral element for finite element numerical analysis. Next, minimum and maximum principal strains were calculated from differences between the initial and deformed shapes of the quadrilateral under tension. Finally, Poisson's ratio of PVA-H was determined by the ratio of minimum principal strain to maximum principal strain. This novel method has an advantage in the accurate evaluation of Poisson's ratio despite misalignment between specimens and experimental devices. In this study, Poisson's ratio of PVA-H was 0.44 ± 0.025 (n = 6) for 2.6-47.0% elongations with a tendency to decrease with increasing elongation. The current evaluation method of Poisson's ratio with a simple measurement system can be employed to a real-time automated vision-tracking system which is used to accurately evaluate the material properties of various soft materials.

  2. Revisit to three-dimensional percolation theory: Accurate analysis for highly stretchable conductive composite materials

    PubMed Central

    Kim, Sangwoo; Choi, Seongdae; Oh, Eunho; Byun, Junghwan; Kim, Hyunjong; Lee, Byeongmoon; Lee, Seunghwan; Hong, Yongtaek

    2016-01-01

    A percolation theory based on variation of conductive filler fraction has been widely used to explain the behavior of conductive composite materials under both small and large deformation conditions. However, it typically fails in properly analyzing the materials under the large deformation since the assumption may not be valid in such a case. Therefore, we proposed a new three-dimensional percolation theory by considering three key factors: nonlinear elasticity, precisely measured strain-dependent Poisson’s ratio, and strain-dependent percolation threshold. Digital image correlation (DIC) method was used to determine actual Poisson’s ratios at various strain levels, which were used to accurately estimate variation of conductive filler volume fraction under deformation. We also adopted strain-dependent percolation threshold caused by the filler re-location with deformation. When three key factors were considered, electrical performance change was accurately analyzed for composite materials with both isotropic and anisotropic mechanical properties. PMID:27694856

  3. 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.

  4. Low-dimensional, morphologically accurate models of subthreshold membrane potential

    PubMed Central

    Kellems, Anthony R.; Roos, Derrick; Xiao, Nan; Cox, Steven J.

    2009-01-01

    The accurate simulation of a neuron’s ability to integrate distributed synaptic input typically requires the simultaneous solution of tens of thousands of ordinary differential equations. For, in order to understand how a cell distinguishes between input patterns we apparently need a model that is biophysically accurate down to the space scale of a single spine, i.e., 1 μm. We argue here that one can retain this highly detailed input structure while dramatically reducing the overall system dimension if one is content to accurately reproduce the associated membrane potential at a small number of places, e.g., at the site of action potential initiation, under subthreshold stimulation. The latter hypothesis permits us to approximate the active cell model with an associated quasi-active model, which in turn we reduce by both time-domain (Balanced Truncation) and frequency-domain (ℋ2 approximation of the transfer function) methods. We apply and contrast these methods on a suite of typical cells, achieving up to four orders of magnitude in dimension reduction and an associated speed-up in the simulation of dendritic democratization and resonance. We also append a threshold mechanism and indicate that this reduction has the potential to deliver an accurate quasi-integrate and fire model. PMID:19172386

  5. Multi-Material ALE with AMR for Modeling Hot Plasmas and Cold Fragmenting Materials

    NASA Astrophysics Data System (ADS)

    Alice, Koniges; Nathan, Masters; Aaron, Fisher; David, Eder; Wangyi, Liu; Robert, Anderson; David, Benson; Andrea, Bertozzi

    2015-02-01

    We have developed a new 3D multi-physics multi-material code, ALE-AMR, which combines Arbitrary Lagrangian Eulerian (ALE) hydrodynamics with Adaptive Mesh Refinement (AMR) to connect the continuum to the microstructural regimes. The code is unique in its ability to model hot radiating plasmas and cold fragmenting solids. New numerical techniques were developed for many of the physics packages to work efficiently on a dynamically moving and adapting mesh. We use interface reconstruction based on volume fractions of the material components within mixed zones and reconstruct interfaces as needed. This interface reconstruction model is also used for void coalescence and fragmentation. A flexible strength/failure framework allows for pluggable material models, which may require material history arrays to determine the level of accumulated damage or the evolving yield stress in J2 plasticity models. For some applications laser rays are propagating through a virtual composite mesh consisting of the finest resolution representation of the modeled space. A new 2nd order accurate diffusion solver has been implemented for the thermal conduction and radiation transport packages. One application area is the modeling of laser/target effects including debris/shrapnel generation. Other application areas include warm dense matter, EUV lithography, and material wall interactions for fusion devices.

  6. Verification and Validation of a Three-Dimensional Generalized Composite Material Model

    NASA Technical Reports Server (NTRS)

    Hoffarth, Canio; Harrington, Joseph; Subramaniam, D. Rajan; Goldberg, Robert K.; Carney, Kelly S.; DuBois, Paul; Blankenhorn, Gunther

    2014-01-01

    A general purpose orthotropic elasto-plastic computational constitutive material model has been developed to improve predictions of the response of composites subjected to high velocity impact. The three-dimensional orthotropic elasto-plastic composite material model is being implemented initially for solid elements in LS-DYNA as MAT213. In order to accurately represent the response of a composite, experimental stress-strain curves are utilized as input, allowing for a more general material model that can be used on a variety of composite applications. The theoretical details are discussed in a companion paper. This paper documents the implementation, verification and qualitative validation of the material model using the T800- F3900 fiber/resin composite material.

  7. Verification and Validation of a Three-Dimensional Generalized Composite Material Model

    NASA Technical Reports Server (NTRS)

    Hoffarth, Canio; Harrington, Joseph; Rajan, Subramaniam D.; Goldberg, Robert K.; Carney, Kelly S.; DuBois, Paul; Blankenhorn, Gunther

    2015-01-01

    A general purpose orthotropic elasto-plastic computational constitutive material model has been developed to improve predictions of the response of composites subjected to high velocity impact. The three-dimensional orthotropic elasto-plastic composite material model is being implemented initially for solid elements in LS-DYNA as MAT213. In order to accurately represent the response of a composite, experimental stress-strain curves are utilized as input, allowing for a more general material model that can be used on a variety of composite applications. The theoretical details are discussed in a companion paper. This paper documents the implementation, verification and qualitative validation of the material model using the T800-F3900 fiber/resin composite material

  8. A generalized methodology to characterize composite materials for pyrolysis models

    NASA Astrophysics Data System (ADS)

    McKinnon, Mark B.

    The predictive capabilities of computational fire models have improved in recent years such that models have become an integral part of many research efforts. Models improve the understanding of the fire risk of materials and may decrease the number of expensive experiments required to assess the fire hazard of a specific material or designed space. A critical component of a predictive fire model is the pyrolysis sub-model that provides a mathematical representation of the rate of gaseous fuel production from condensed phase fuels given a heat flux incident to the material surface. The modern, comprehensive pyrolysis sub-models that are common today require the definition of many model parameters to accurately represent the physical description of materials that are ubiquitous in the built environment. Coupled with the increase in the number of parameters required to accurately represent the pyrolysis of materials is the increasing prevalence in the built environment of engineered composite materials that have never been measured or modeled. The motivation behind this project is to develop a systematic, generalized methodology to determine the requisite parameters to generate pyrolysis models with predictive capabilities for layered composite materials that are common in industrial and commercial applications. This methodology has been applied to four common composites in this work that exhibit a range of material structures and component materials. The methodology utilizes a multi-scale experimental approach in which each test is designed to isolate and determine a specific subset of the parameters required to define a material in the model. Data collected in simultaneous thermogravimetry and differential scanning calorimetry experiments were analyzed to determine the reaction kinetics, thermodynamic properties, and energetics of decomposition for each component of the composite. Data collected in microscale combustion calorimetry experiments were analyzed to

  9. An Accurate and Dynamic Computer Graphics Muscle Model

    NASA Technical Reports Server (NTRS)

    Levine, David Asher

    1997-01-01

    A computer based musculo-skeletal model was developed at the University in the departments of Mechanical and Biomedical Engineering. This model accurately represents human shoulder kinematics. The result of this model is the graphical display of bones moving through an appropriate range of motion based on inputs of EMGs and external forces. The need existed to incorporate a geometric muscle model in the larger musculo-skeletal model. Previous muscle models did not accurately represent muscle geometries, nor did they account for the kinematics of tendons. This thesis covers the creation of a new muscle model for use in the above musculo-skeletal model. This muscle model was based on anatomical data from the Visible Human Project (VHP) cadaver study. Two-dimensional digital images from the VHP were analyzed and reconstructed to recreate the three-dimensional muscle geometries. The recreated geometries were smoothed, reduced, and sliced to form data files defining the surfaces of each muscle. The muscle modeling function opened these files during run-time and recreated the muscle surface. The modeling function applied constant volume limitations to the muscle and constant geometry limitations to the tendons.

  10. Dynamic Characterization and Modeling of Potting Materials for Electronics Assemblies

    NASA Astrophysics Data System (ADS)

    Joshi, Vasant; Lee, Gilbert; Santiago, Jaime

    2015-06-01

    Prediction of survivability of encapsulated electronic components subject to impact relies on accurate modeling. Both static and dynamic characterization of encapsulation material is needed to generate a robust material model. Current focus is on potting materials to mitigate high rate loading on impact. In this effort, encapsulation scheme consists of layers of polymeric material Sylgard 184 and Triggerbond Epoxy-20-3001. Experiments conducted for characterization of materials include conventional tension and compression tests, Hopkinson bar, dynamic material analyzer (DMA) and a non-conventional accelerometer based resonance tests for obtaining high frequency data. For an ideal material, data can be fitted to Williams-Landel-Ferry (WLF) model. A new temperature-time shift (TTS) macro was written to compare idealized temperature shift factor (WLF model) with experimental incremental shift factors. Deviations can be observed by comparison of experimental data with the model fit to determine the actual material behavior. Similarly, another macro written for obtaining Ogden model parameter from Hopkinson Bar tests indicates deviations from experimental high strain rate data. In this paper, experimental results for different materials used for mitigating impact, and ways to combine data from resonance, DMA and Hopkinson bar together with modeling refinements will be presented.

  11. An efficient descriptor model for designing materials for solar cells

    NASA Astrophysics Data System (ADS)

    Alharbi, Fahhad H.; Rashkeev, Sergey N.; El-Mellouhi, Fedwa; Lüthi, Hans P.; Tabet, Nouar; Kais, Sabre

    2015-11-01

    An efficient descriptor model for fast screening of potential materials for solar cell applications is presented. It works for both excitonic and non-excitonic solar cells materials, and in addition to the energy gap it includes the absorption spectrum (α(E)) of the material. The charge transport properties of the explored materials are modelled using the characteristic diffusion length (Ld) determined for the respective family of compounds. The presented model surpasses the widely used Scharber model developed for bulk heterojunction solar cells. Using published experimental data, we show that the presented model is more accurate in predicting the achievable efficiencies. To model both excitonic and non-excitonic systems, two different sets of parameters are used to account for the different modes of operation. The analysis of the presented descriptor model clearly shows the benefit of including α(E) and Ld in view of improved screening results.

  12. Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

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

    Buda, I. G.; Lane, C.; Barbiellini, B.

    We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functionalmore » for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.« less

  13. Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

    DOE PAGES

    Buda, I. G.; Lane, C.; Barbiellini, B.; ...

    2017-03-23

    We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functionalmore » for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.« less

  14. Accurate modelling of unsteady flows in collapsible tubes.

    PubMed

    Marchandise, Emilie; Flaud, Patrice

    2010-01-01

    The context of this paper is the development of a general and efficient numerical haemodynamic tool to help clinicians and researchers in understanding of physiological flow phenomena. We propose an accurate one-dimensional Runge-Kutta discontinuous Galerkin (RK-DG) method coupled with lumped parameter models for the boundary conditions. The suggested model has already been successfully applied to haemodynamics in arteries and is now extended for the flow in collapsible tubes such as veins. The main difference with cardiovascular simulations is that the flow may become supercritical and elastic jumps may appear with the numerical consequence that scheme may not remain monotone if no limiting procedure is introduced. We show that our second-order RK-DG method equipped with an approximate Roe's Riemann solver and a slope-limiting procedure allows us to capture elastic jumps accurately. Moreover, this paper demonstrates that the complex physics associated with such flows is more accurately modelled than with traditional methods such as finite difference methods or finite volumes. We present various benchmark problems that show the flexibility and applicability of the numerical method. Our solutions are compared with analytical solutions when they are available and with solutions obtained using other numerical methods. Finally, to illustrate the clinical interest, we study the emptying process in a calf vein squeezed by contracting skeletal muscle in a normal and pathological subject. We compare our results with experimental simulations and discuss the sensitivity to parameters of our model.

  15. Improved Strength and Damage Modeling of Geologic Materials

    NASA Astrophysics Data System (ADS)

    Stewart, Sarah; Senft, Laurel

    2007-06-01

    Collisions and impact cratering events are important processes in the evolution of planetary bodies. The time and length scales of planetary collisions, however, are inaccessible in the laboratory and require the use of shock physics codes. We present the results from a new rheological model for geological materials implemented in the CTH code [1]. The `ROCK' model includes pressure, temperature, and damage effects on strength, as well as acoustic fluidization during impact crater collapse. We demonstrate that the model accurately reproduces final crater shapes, tensile cracking, and damaged zones from laboratory to planetary scales. The strength model requires basic material properties; hence, the input parameters may be benchmarked to laboratory results and extended to planetary collision events. We show the effects of varying material strength parameters, which are dependent on both scale and strain rate, and discuss choosing appropriate parameters for laboratory and planetary situations. The results are a significant improvement in models of continuum rock deformation during large scale impact events. [1] Senft, L. E., Stewart, S. T. Modeling Impact Cratering in Layered Surfaces, J. Geophys. Res., submitted.

  16. Material point method modeling in oil and gas reservoirs

    DOEpatents

    Vanderheyden, William Brian; Zhang, Duan

    2016-06-28

    A computer system and method of simulating the behavior of an oil and gas reservoir including changes in the margins of frangible solids. A system of equations including state equations such as momentum, and conservation laws such as mass conservation and volume fraction continuity, are defined and discretized for at least two phases in a modeled volume, one of which corresponds to frangible material. A material point model technique for numerically solving the system of discretized equations, to derive fluid flow at each of a plurality of mesh nodes in the modeled volume, and the velocity of at each of a plurality of particles representing the frangible material in the modeled volume. A time-splitting technique improves the computational efficiency of the simulation while maintaining accuracy on the deformation scale. The method can be applied to derive accurate upscaled model equations for larger volume scale simulations.

  17. Branch and bound algorithm for accurate estimation of analytical isotropic bidirectional reflectance distribution function models.

    PubMed

    Yu, Chanki; Lee, Sang Wook

    2016-05-20

    We present a reliable and accurate global optimization framework for estimating parameters of isotropic analytical bidirectional reflectance distribution function (BRDF) models. This approach is based on a branch and bound strategy with linear programming and interval analysis. Conventional local optimization is often very inefficient for BRDF estimation since its fitting quality is highly dependent on initial guesses due to the nonlinearity of analytical BRDF models. The algorithm presented in this paper employs L1-norm error minimization to estimate BRDF parameters in a globally optimal way and interval arithmetic to derive our feasibility problem and lower bounding function. Our method is developed for the Cook-Torrance model but with several normal distribution functions such as the Beckmann, Berry, and GGX functions. Experiments have been carried out to validate the presented method using 100 isotropic materials from the MERL BRDF database, and our experimental results demonstrate that the L1-norm minimization provides a more accurate and reliable solution than the L2-norm minimization.

  18. Constitutive modeling for isotropic materials (HOST)

    NASA Technical Reports Server (NTRS)

    Chan, Kwai S.; Lindholm, Ulric S.; Bodner, S. R.; Hill, Jeff T.; Weber, R. M.; Meyer, T. G.

    1986-01-01

    The results of the third year of work on a program which is part of the NASA Hot Section Technology program (HOST) are presented. The goals of this program are: (1) the development of unified constitutive models for rate dependent isotropic materials; and (2) the demonstration of the use of unified models in structural analyses of hot section components of gas turbine engines. The unified models selected for development and evaluation are those of Bodner-Partom and of Walker. A test procedure was developed for assisting the generation of a data base for the Bodner-Partom model using a relatively small number of specimens. This test procedure involved performing a tensile test at a temperature of interest that involves a succession of strain-rate changes. The results for B1900+Hf indicate that material constants related to hardening and thermal recovery can be obtained on the basis of such a procedure. Strain aging, thermal recovery, and unexpected material variations, however, preluded an accurate determination of the strain-rate sensitivity parameter is this exercise. The effects of casting grain size on the constitutive behavior of B1900+Hf were studied and no particular grain size effect was observed. A systematic procedure was also developed for determining the material constants in the Bodner-Partom model. Both the new test procedure and the method for determining material constants were applied to the alternate material, Mar-M247 . Test data including tensile, creep, cyclic and nonproportional biaxial (tension/torsion) loading were collected. Good correlations were obtained between the Bodner-Partom model and experiments. A literature survey was conducted to assess the effects of thermal history on the constitutive behavior of metals. Thermal history effects are expected to be present at temperature regimes where strain aging and change of microstructure are important. Possible modifications to the Bodner-Partom model to account for these effects are outlined

  19. High-Fidelity Micromechanics Model Developed for the Response of Multiphase Materials

    NASA Technical Reports Server (NTRS)

    Aboudi, Jacob; Pindera, Marek-Jerzy; Arnold, Steven M.

    2002-01-01

    A new high-fidelity micromechanics model has been developed under funding from the NASA Glenn Research Center for predicting the response of multiphase materials with arbitrary periodic microstructures. The model's analytical framework is based on the homogenization technique, but the method of solution for the local displacement and stress fields borrows concepts previously employed in constructing the higher order theory for functionally graded materials. The resulting closed-form macroscopic and microscopic constitutive equations, valid for both uniaxial and multiaxial loading of periodic materials with elastic and inelastic constitutive phases, can be incorporated into a structural analysis computer code. Consequently, this model now provides an alternative, accurate method.

  20. An accurate fatigue damage model for welded joints subjected to variable amplitude loading

    NASA Astrophysics Data System (ADS)

    Aeran, A.; Siriwardane, S. C.; Mikkelsen, O.; Langen, I.

    2017-12-01

    Researchers in the past have proposed several fatigue damage models to overcome the shortcomings of the commonly used Miner’s rule. However, requirements of material parameters or S-N curve modifications restricts their practical applications. Also, application of most of these models under variable amplitude loading conditions have not been found. To overcome these restrictions, a new fatigue damage model is proposed in this paper. The proposed model can be applied by practicing engineers using only the S-N curve given in the standard codes of practice. The model is verified with experimentally derived damage evolution curves for C 45 and 16 Mn and gives better agreement compared to previous models. The model predicted fatigue lives are also in better correlation with experimental results compared to previous models as shown in earlier published work by the authors. The proposed model is applied to welded joints subjected to variable amplitude loadings in this paper. The model given around 8% shorter fatigue lives compared to Eurocode given Miner’s rule. This shows the importance of applying accurate fatigue damage models for welded joints.

  1. 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

  2. Materials Database Development for Ballistic Impact Modeling

    NASA Technical Reports Server (NTRS)

    Pereira, J. Michael

    2007-01-01

    A set of experimental data is being generated under the Fundamental Aeronautics Program Supersonics project to help create and validate accurate computational impact models of jet engine impact events. The data generated will include material property data generated at a range of different strain rates, from 1x10(exp -4)/sec to 5x10(exp 4)/sec, over a range of temperatures. In addition, carefully instrumented ballistic impact tests will be conducted on flat plates and curved structures to provide material and structural response information to help validate the computational models. The material property data and the ballistic impact data will be generated using materials from the same lot, as far as possible. It was found in preliminary testing that the surface finish of test specimens has an effect on measured high strain rate tension response of AL2024. Both the maximum stress and maximum elongation are greater on specimens with a smoother finish. This report gives an overview of the testing that is being conducted and presents results of preliminary testing of the surface finish study.

  3. Modeling the Shock Hugoniot in Porous Materials

    NASA Astrophysics Data System (ADS)

    Cochrane, Kyle R.; Shulenburger, Luke; Mattsson, Thomas R.; Lane, J. Matthew D.; Weck, Philippe F.; Vogler, Tracy J.; Desjarlais, Michael P.

    2017-06-01

    Porous materials are present in many scenarios from planetary science to ICF. Understanding how porosity modifies the behavior of the shock Hugoniot in an equation of state is key to being able to predictively simulate experiments. For example, modeling shocks in under-dense iron oxide can aid in understanding planetary formation and silica aerogel can be used to approximate the shock response of deuterium. Simulating the shock response of porous materials presents a variety of theoretical challenges, but by combining ab initio calculations with a surface energy and porosity model, we are able to accurately represent the shock Hugoniot. Finally, we show that this new approach can be used to calculate the Hugoniot of porous materials using existing tabular equations of state. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  4. Accurate Modeling Method for Cu Interconnect

    NASA Astrophysics Data System (ADS)

    Yamada, Kenta; Kitahara, Hiroshi; Asai, Yoshihiko; Sakamoto, Hideo; Okada, Norio; Yasuda, Makoto; Oda, Noriaki; Sakurai, Michio; Hiroi, Masayuki; Takewaki, Toshiyuki; Ohnishi, Sadayuki; Iguchi, Manabu; Minda, Hiroyasu; Suzuki, Mieko

    This paper proposes an accurate modeling method of the copper interconnect cross-section in which the width and thickness dependence on layout patterns and density caused by processes (CMP, etching, sputtering, lithography, and so on) are fully, incorporated and universally expressed. In addition, we have developed specific test patterns for the model parameters extraction, and an efficient extraction flow. We have extracted the model parameters for 0.15μm CMOS using this method and confirmed that 10%τpd error normally observed with conventional LPE (Layout Parameters Extraction) was completely dissolved. Moreover, it is verified that the model can be applied to more advanced technologies (90nm, 65nm and 55nm CMOS). Since the interconnect delay variations due to the processes constitute a significant part of what have conventionally been treated as random variations, use of the proposed model could enable one to greatly narrow the guardbands required to guarantee a desired yield, thereby facilitating design closure.

  5. 3ARM: A Fast, Accurate Radiative Transfer Model for Use in Climate Models

    NASA Technical Reports Server (NTRS)

    Bergstrom, R. W.; Kinne, S.; Sokolik, I. N.; Toon, O. B.; Mlawer, E. J.; Clough, S. A.; Ackerman, T. P.; Mather, J.

    1996-01-01

    A new radiative transfer model combining the efforts of three groups of researchers is discussed. The model accurately computes radiative transfer in a inhomogeneous absorbing, scattering and emitting atmospheres. As an illustration of the model, results are shown for the effects of dust on the thermal radiation.

  6. 3ARM: A Fast, Accurate Radiative Transfer Model for use in Climate Models

    NASA Technical Reports Server (NTRS)

    Bergstrom, R. W.; Kinne, S.; Sokolik, I. N.; Toon, O. B.; Mlawer, E. J.; Clough, S. A.; Ackerman, T. P.; Mather, J.

    1996-01-01

    A new radiative transfer model combining the efforts of three groups of researchers is discussed. The model accurately computes radiative transfer in a inhomogeneous absorbing, scattering and emitting atmospheres. As an illustration of the model, results are shown for the effects of dust on the thermal radiation.

  7. 3ARM: A Fast, Accurate Radiative Transfer Model For Use in Climate Models

    NASA Technical Reports Server (NTRS)

    Bergstrom, R. W.; Kinne, S.; Sokolik, I. N.; Toon, O. B.; Mlawer, E. J.; Clough, S. A.; Ackerman, T. P.; Mather, J.

    1996-01-01

    A new radiative transfer model combining the efforts of three groups of researchers is discussed. The model accurately computes radiative transfer in a inhomogeneous absorbing, scattering and emitting atmospheres. As an illustration of the model, results are shown for the effects of dust on the thermal radiation.

  8. Modeling and Simulation of Amorphous Materials

    NASA Astrophysics Data System (ADS)

    Pandey, Anup

    The general and practical inversion of diffraction data - producing a computer model correctly representing the material explored - is an important unsolved problem for disordered materials. Such modeling should proceed by using our full knowledge base, both from experiment and theory. In this dissertation, we introduce a robust method, Force-Enhanced Atomic Refinement (FEAR), which jointly exploits the power of ab initio atomistic simulation along with the information carried by diffraction data. As a preliminary trial, the method has been implemented using empirical potentials for amorphous silicon (a-Si) and silica ( SiO2). The models obtained are comparable to the ones prepared by the conventional approaches as well as the experiments. Using ab initio interactions, the method is applied to two very different systems: amorphous silicon (a-Si) and two compositions of a solid electrolyte memory material silver-doped GeSe3. It is shown that the method works well for both the materials. Besides that, the technique is easy to implement, is faster and yields results much improved over conventional simulation methods for the materials explored. It offers a means to add a priori information in first principles modeling of materials, and represents a significant step toward the computational design of non-crystalline materials using accurate interatomic interactions and experimental information. Moreover, the method has also been used to create a computer model of a-Si, using highly precise X-ray diffraction data. The model predicts properties that are close to the continuous random network models but with no a priori assumptions. In addition, using the ab initio molecular dynamics simulations (AIMD) we explored the doping and transport in hydrogenated amorphous silicon a-Si:H with the most popular impurities: boron and phosphorous. We investigated doping for these impurities and the role of H in the doping process. We revealed the network motion and H hopping induced by

  9. Improved force prediction model for grinding Zerodur based on the comprehensive material removal mechanism.

    PubMed

    Sun, Guoyan; Zhao, Lingling; Zhao, Qingliang; Gao, Limin

    2018-05-10

    There have been few investigations dealing with the force model on grinding brittle materials. However, the dynamic material removal mechanisms have not yet been sufficiently explicated through the grain-workpiece interaction statuses while considering the brittle material characteristics. This paper proposes an improved grinding force model for Zerodur, which contains ductile removal force, brittle removal force, and frictional force, corresponding to the ductile and brittle material removal phases, as well as the friction process, respectively. The critical uncut chip thickness a gc of brittle-ductile transition and the maximum uncut chip thickness a gmax of a single abrasive grain are calculated to identify the specified material removal mode, while the comparative result between a gmax and a gc can be applied to determine the selection of effective grinding force components. Subsequently, indentation fracture tests are carried out to acquire accurate material mechanical properties of Zerodur in establishing the brittle removal force model. Then, the experiments were conducted to derive the coefficients in the grinding force prediction model. Simulated through this model, correlations between the grinding force and grinding parameters can be predicted. Finally, three groups of grinding experiments are carried out to validate the mathematical grinding force model. The experimental results indicate that the improved model is capable of predicting the realistic grinding force accurately with the relative mean errors of 6.04% to the normal grinding force and 7.22% to the tangential grinding force, respectively.

  10. Can phenological models predict tree phenology accurately under climate change conditions?

    NASA Astrophysics Data System (ADS)

    Chuine, Isabelle; Bonhomme, Marc; Legave, Jean Michel; García de Cortázar-Atauri, Inaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry

    2014-05-01

    The onset of the growing season of trees has been globally earlier by 2.3 days/decade during the last 50 years because of global warming and this trend is predicted to continue according to climate forecast. The effect of temperature on plant phenology is however not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud dormancy, and on the other hand higher temperatures are necessary to promote bud cells growth afterwards. Increasing phenological changes in temperate woody species have strong impacts on forest trees distribution and productivity, as well as crops cultivation areas. Accurate predictions of trees phenology are therefore a prerequisite to understand and foresee the impacts of climate change on forests and agrosystems. Different process-based models have been developed in the last two decades to predict the date of budburst or flowering of woody species. They are two main families: (1) one-phase models which consider only the ecodormancy phase and make the assumption that endodormancy is always broken before adequate climatic conditions for cell growth occur; and (2) two-phase models which consider both the endodormancy and ecodormancy phases and predict a date of dormancy break which varies from year to year. So far, one-phase models have been able to predict accurately tree bud break and flowering under historical climate. However, because they do not consider what happens prior to ecodormancy, and especially the possible negative effect of winter temperature warming on dormancy break, it seems unlikely that they can provide accurate predictions in future climate conditions. It is indeed well known that a lack of low temperature results in abnormal pattern of bud break and development in temperate fruit trees. An accurate modelling of the dormancy break date has thus become a major issue in phenology modelling. Two-phases phenological models predict that global warming should delay

  11. A Generalized Orthotropic Elasto-Plastic Material Model for Impact Analysis

    NASA Astrophysics Data System (ADS)

    Hoffarth, Canio

    Composite materials are now beginning to provide uses hitherto reserved for metals in structural systems such as airframes and engine containment systems, wraps for repair and rehabilitation, and ballistic/blast mitigation systems. These structural systems are often subjected to impact loads and there is a pressing need for accurate prediction of deformation, damage and failure. There are numerous material models that have been developed to analyze the dynamic impact response of polymer matrix composites. However, there are key features that are missing in those models that prevent them from providing accurate predictive capabilities. In this dissertation, a general purpose orthotropic elasto-plastic computational constitutive material model has been developed to predict the response of composites subjected to high velocity impacts. The constitutive model is divided into three components - deformation model, damage model and failure model, with failure to be added at a later date. The deformation model generalizes the Tsai-Wu failure criteria and extends it using a strain-hardening-based orthotropic yield function with a non-associative flow rule. A strain equivalent formulation is utilized in the damage model that permits plastic and damage calculations to be uncoupled and capture the nonlinear unloading and local softening of the stress-strain response. A diagonal damage tensor is defined to account for the directionally dependent variation of damage. However, in composites it has been found that loading in one direction can lead to damage in multiple coordinate directions. To account for this phenomena, the terms in the damage matrix are semi-coupled such that the damage in a particular coordinate direction is a function of the stresses and plastic strains in all of the coordinate directions. The overall framework is driven by experimental tabulated temperature and rate-dependent stress-strain data as well as data that characterizes the damage matrix and failure

  12. An Accurate Temperature Correction Model for Thermocouple Hygrometers 1

    PubMed Central

    Savage, Michael J.; Cass, Alfred; de Jager, James M.

    1982-01-01

    Numerous water relation studies have used thermocouple hygrometers routinely. However, the accurate temperature correction of hygrometer calibration curve slopes seems to have been largely neglected in both psychrometric and dewpoint techniques. In the case of thermocouple psychrometers, two temperature correction models are proposed, each based on measurement of the thermojunction radius and calculation of the theoretical voltage sensitivity to changes in water potential. The first model relies on calibration at a single temperature and the second at two temperatures. Both these models were more accurate than the temperature correction models currently in use for four psychrometers calibrated over a range of temperatures (15-38°C). The model based on calibration at two temperatures is superior to that based on only one calibration. The model proposed for dewpoint hygrometers is similar to that for psychrometers. It is based on the theoretical voltage sensitivity to changes in water potential. Comparison with empirical data from three dewpoint hygrometers calibrated at four different temperatures indicates that these instruments need only be calibrated at, e.g. 25°C, if the calibration slopes are corrected for temperature. PMID:16662241

  13. An accurate model for predicting high frequency noise of nanoscale NMOS SOI transistors

    NASA Astrophysics Data System (ADS)

    Shen, Yanfei; Cui, Jie; Mohammadi, Saeed

    2017-05-01

    A nonlinear and scalable model suitable for predicting high frequency noise of N-type Metal Oxide Semiconductor (NMOS) transistors is presented. The model is developed for a commercial 45 nm CMOS SOI technology and its accuracy is validated through comparison with measured performance of a microwave low noise amplifier. The model employs the virtual source nonlinear core and adds parasitic elements to accurately simulate the RF behavior of multi-finger NMOS transistors up to 40 GHz. For the first time, the traditional long-channel thermal noise model is supplemented with an injection noise model to accurately represent the noise behavior of these short-channel transistors up to 26 GHz. The developed model is simple and easy to extract, yet very accurate.

  14. 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.

  15. Dynamic characterization and modeling of potting materials for electronics assemblies

    NASA Astrophysics Data System (ADS)

    Joshi, Vasant S.; Lee, Gilbert F.; Santiago, Jaime R.

    2017-01-01

    Prediction of survivability of encapsulated electronic components subject to impact relies on accurate modeling, which in turn needs both static and dynamic characterization of individual electronic components and encapsulation material to generate reliable material parameters for a robust material model. Current focus is on potting materials to mitigate high rate loading on impact. In this effort, difficulty arises in capturing one of the critical features characteristic of the loading environment in a high velocity impact: multiple loading events coupled with multi-axial stress states. Hence, potting materials need to be characterized well to understand its damping capacity at different frequencies and strain rates. An encapsulation scheme to protect electronic boards consists of multiple layers of filled as well as unfilled polymeric materials like Sylgard 184 and Trigger bond Epoxy # 20-3001. A combination of experiments conducted for characterization of materials used Split Hopkinson Pressure Bar (SHPB), and dynamic material analyzer (DMA). For material which behaves in an ideal manner, a master curve can be fitted to Williams-Landel-Ferry (WLF) model. To verify the applicability of WLF model, a new temperature-time shift (TTS) macro was written to compare idealized temperature shift factor with experimental incremental shift factor. Deviations can be readily observed by comparison of experimental data with the model fit to determine if model parameters reflect the actual material behavior. Similarly, another macro written for obtaining Ogden model parameter from Hopkinson Bar tests can readily indicate deviations from experimental high strain rate data. Experimental results for different materials used for mitigating impact, and ways to combine data from DMA and Hopkinson bar together with modeling refinements are presented.

  16. Modeling material interfaces with hybrid adhesion method

    DOE PAGES

    Brown, Nicholas Taylor; Qu, Jianmin; Martinez, Enrique

    2017-01-27

    A molecular dynamics simulation approach is presented to approximate layered material structures using discrete interatomic potentials through classical mechanics and the underlying principles of quantum mechanics. This method isolates the energetic contributions of the system into two pure material layers and an interfacial region used to simulate the adhesive properties of the diffused interface. The strength relationship of the adhesion contribution is calculated through small-scale separation calculations and applied to the molecular surfaces through an inter-layer bond criterion. By segregating the contributions into three regions and accounting for the interfacial excess energies through the adhesive surface bonds, it is possiblemore » to model each material with an independent potential while maintaining an acceptable level of accuracy in the calculation of mechanical properties. This method is intended for the atomistic study of the delamination mechanics, typically observed in thin-film applications. Therefore, the work presented in this paper focuses on mechanical tensile behaviors, with observations in the elastic modulus and the delamination failure mode. To introduce the hybrid adhesion method, we apply the approach to an ideal bulk copper sample, where an interface is created by disassociating the force potential in the middle of the structure. Various mechanical behaviors are compared to a standard EAM control model to demonstrate the adequacy of this approach in a simple setting. In addition, we demonstrate the robustness of this approach by applying it on (1) a Cu-Cu 2O interface with interactions between two atom types, and (2) an Al-Cu interface with two dissimilar FCC lattices. These additional examples are verified against EAM and COMB control models to demonstrate the accurate simulation of failure through delamination, and the formation and propagation of dislocations under loads. Finally, the results conclude that by modeling the energy

  17. An X-band waveguide measurement technique for the accurate characterization of materials with low dielectric loss permittivity

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

    Allen, Kenneth W., E-mail: kenneth.allen@gtri.gatech.edu; Scott, Mark M.; Reid, David R.

    In this work, we present a new X-band waveguide (WR90) measurement method that permits the broadband characterization of the complex permittivity for low dielectric loss tangent material specimens with improved accuracy. An electrically long polypropylene specimen that partially fills the cross-section is inserted into the waveguide and the transmitted scattering parameter (S{sub 21}) is measured. The extraction method relies on computational electromagnetic simulations, coupled with a genetic algorithm, to match the experimental S{sub 21} measurement. The sensitivity of the technique to sample length was explored by simulating specimen lengths from 2.54 to 15.24 cm, in 2.54 cm increments. Analysis ofmore » our simulated data predicts the technique will have the sensitivity to measure loss tangent values on the order of 10{sup −3} for materials such as polymers with relatively low real permittivity values. The ability to accurately characterize low-loss dielectric material specimens of polypropylene is demonstrated experimentally. The method was validated by excellent agreement with a free-space focused-beam system measurement of a polypropylene sheet. This technique provides the material measurement community with the ability to accurately extract material properties of low-loss material specimen over the entire X-band range. This technique could easily be extended to other frequency bands.« less

  18. Theoretical Development of an Orthotropic Elasto-Plastic Generalized Composite Material Model

    NASA Technical Reports Server (NTRS)

    Goldberg, Robert K.; Carney, Kelly S.; DuBois, Paul; Hoffarth, Canio; Harrington, Joseph; Subramanian, Rajan; Blankenhorn, Gunther

    2014-01-01

    The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites is becoming critical as these materials are gaining increased usage in the aerospace and automotive industries. While there are several composite material models currently available within LS-DYNA (Registered), there are several features that have been identified that could improve the predictive capability of a composite model. To address these needs, a combined plasticity and damage model suitable for use with both solid and shell elements is being developed and is being implemented into LS-DYNA as MAT_213. A key feature of the improved material model is the use of tabulated stress-strain data in a variety of coordinate directions to fully define the stress-strain response of the material. To date, the model development efforts have focused on creating the plasticity portion of the model. The Tsai-Wu composite failure model has been generalized and extended to a strain-hardening based orthotropic material model with a non-associative flow rule. The coefficients of the yield function, and the stresses to be used in both the yield function and the flow rule, are computed based on the input stress-strain curves using the effective plastic strain as the tracking variable. The coefficients in the flow rule are computed based on the obtained stress-strain data. The developed material model is suitable for implementation within LS-DYNA for use in analyzing the nonlinear response of polymer composites.

  19. What makes an accurate and reliable subject-specific finite element model? A case study of an elephant femur

    PubMed Central

    Panagiotopoulou, O.; Wilshin, S. D.; Rayfield, E. J.; Shefelbine, S. J.; Hutchinson, J. R.

    2012-01-01

    Finite element modelling is well entrenched in comparative vertebrate biomechanics as a tool to assess the mechanical design of skeletal structures and to better comprehend the complex interaction of their form–function relationships. But what makes a reliable subject-specific finite element model? To approach this question, we here present a set of convergence and sensitivity analyses and a validation study as an example, for finite element analysis (FEA) in general, of ways to ensure a reliable model. We detail how choices of element size, type and material properties in FEA influence the results of simulations. We also present an empirical model for estimating heterogeneous material properties throughout an elephant femur (but of broad applicability to FEA). We then use an ex vivo experimental validation test of a cadaveric femur to check our FEA results and find that the heterogeneous model matches the experimental results extremely well, and far better than the homogeneous model. We emphasize how considering heterogeneous material properties in FEA may be critical, so this should become standard practice in comparative FEA studies along with convergence analyses, consideration of element size, type and experimental validation. These steps may be required to obtain accurate models and derive reliable conclusions from them. PMID:21752810

  20. Fast and Accurate Circuit Design Automation through Hierarchical Model Switching.

    PubMed

    Huynh, Linh; Tagkopoulos, Ilias

    2015-08-21

    In computer-aided biological design, the trifecta of characterized part libraries, accurate models and optimal design parameters is crucial for producing reliable designs. As the number of parts and model complexity increase, however, it becomes exponentially more difficult for any optimization method to search the solution space, hence creating a trade-off that hampers efficient design. To address this issue, we present a hierarchical computer-aided design architecture that uses a two-step approach for biological design. First, a simple model of low computational complexity is used to predict circuit behavior and assess candidate circuit branches through branch-and-bound methods. Then, a complex, nonlinear circuit model is used for a fine-grained search of the reduced solution space, thus achieving more accurate results. Evaluation with a benchmark of 11 circuits and a library of 102 experimental designs with known characterization parameters demonstrates a speed-up of 3 orders of magnitude when compared to other design methods that provide optimality guarantees.

  1. A Simple and Accurate Rate-Driven Infiltration Model

    NASA Astrophysics Data System (ADS)

    Cui, G.; Zhu, J.

    2017-12-01

    In this study, we develop a novel Rate-Driven Infiltration Model (RDIMOD) for simulating infiltration into soils. Unlike traditional methods, RDIMOD avoids numerically solving the highly non-linear Richards equation or simply modeling with empirical parameters. RDIMOD employs infiltration rate as model input to simulate one-dimensional infiltration process by solving an ordinary differential equation. The model can simulate the evolutions of wetting front, infiltration rate, and cumulative infiltration on any surface slope including vertical and horizontal directions. Comparing to the results from the Richards equation for both vertical infiltration and horizontal infiltration, RDIMOD simply and accurately predicts infiltration processes for any type of soils and soil hydraulic models without numerical difficulty. Taking into account the accuracy, capability, and computational effectiveness and stability, RDIMOD can be used in large-scale hydrologic and land-atmosphere modeling.

  2. Accurate electromagnetic modeling of terahertz detectors

    NASA Technical Reports Server (NTRS)

    Focardi, Paolo; McGrath, William R.

    2004-01-01

    Twin slot antennas coupled to superconducting devices have been developed over the years as single pixel detectors in the terahertz (THz) frequency range for space-based and astronomy applications. Used either for mixing or direct detection, they have been object of several investigations, and are currently being developed for several missions funded or co-funded by NASA. Although they have shown promising performance in terms of noise and sensitivity, so far they have usually also shown a considerable disagreement in terms of performance between calculations and measurements, especially when considering center frequency and bandwidth. In this paper we present a thorough and accurate electromagnetic model of complete detector and we compare the results of calculations with measurements. Starting from a model of the embedding circuit, the effect of all the other elements in the detector in the coupled power have been analyzed. An extensive variety of measured and calculated data, as presented in this paper, demonstrates the effectiveness and reliability of the electromagnetic model at frequencies between 600 GHz and 2.5THz.

  3. Accurate Modeling of Ionospheric Electromagnetic Fields Generated by a Low Altitude VLF Transmitter

    DTIC Science & Technology

    2009-03-31

    AFRL-RV-HA-TR-2009-1055 Accurate Modeling of Ionospheric Electromagnetic Fields Generated by a Low Altitude VLF Transmitter ...m (or even 500 m) at mid to high latitudes . At low latitudes , the FDTD model exhibits variations that make it difficult to determine a reliable...Scientific, Final 3. DATES COVERED (From - To) 02-08-2006 – 31-12-2008 4. TITLE AND SUBTITLE Accurate Modeling of Ionospheric Electromagnetic Fields

  4. Development of an Input Suite for an Orthotropic Composite Material Model

    NASA Technical Reports Server (NTRS)

    Hoffarth, Canio; Shyamsunder, Loukham; Khaled, Bilal; Rajan, Subramaniam; Goldberg, Robert K.; Carney, Kelly S.; Dubois, Paul; Blankenhorn, Gunther

    2017-01-01

    An orthotropic three-dimensional material model suitable for use in modeling impact tests has been developed that has three major components elastic and inelastic deformations, damage and failure. The material model has been implemented as MAT213 into a special version of LS-DYNA and uses tabulated data obtained from experiments. The prominent features of the constitutive model are illustrated using a widely-used aerospace composite the T800S3900-2B[P2352W-19] BMS8-276 Rev-H-Unitape fiber resin unidirectional composite. The input for the deformation model consists of experimental data from 12 distinct experiments at a known temperature and strain rate: tension and compression along all three principal directions, shear in all three principal planes, and off axis tension or compression tests in all three principal planes, along with other material constants. There are additional input associated with the damage and failure models. The steps in using this model are illustrated composite characterization tests, verification tests and a validation test. The results show that the developed and implemented model is stable and yields acceptably accurate results.

  5. Strain Rate Dependant Material Model for Orthotropic Metals

    NASA Astrophysics Data System (ADS)

    Vignjevic, Rade

    2016-08-01

    In manufacturing processes anisotropic metals are often exposed to the loading with high strain rates in the range from 102 s-1 to 106 s-1 (e.g. stamping, cold spraying and explosive forming). These types of loading often involve generation and propagation of shock waves within the material. The material behaviour under such a complex loading needs to be accurately modelled, in order to optimise the manufacturing process and achieve appropriate properties of the manufactured component. The presented research is related to development and validation of a thermodynamically consistent physically based constitutive model for metals under high rate loading. The model is capable of modelling damage, failure and formation and propagation of shock waves in anisotropic metals. The model has two main parts: the strength part which defines the material response to shear deformation and an equation of state (EOS) which defines the material response to isotropic volumetric deformation [1]. The constitutive model was implemented into the transient nonlinear finite element code DYNA3D [2] and our in house SPH code. Limited model validation was performed by simulating a number of high velocity material characterisation and validation impact tests. The new damage model was developed in the framework of configurational continuum mechanics and irreversible thermodynamics with internal state variables. The use of the multiplicative decomposition of deformation gradient makes the model applicable to arbitrary plastic and damage deformations. To account for the physical mechanisms of failure, the concept of thermally activated damage initially proposed by Tuller and Bucher [3], Klepaczko [4] was adopted as the basis for the new damage evolution model. This makes the proposed damage/failure model compatible with the Mechanical Threshold Strength (MTS) model Follansbee and Kocks [5], 1988; Chen and Gray [6] which was used to control evolution of flow stress during plastic deformation. In

  6. A new accurate and flexible index to assess the contribution of building materials to indoor gamma exposure.

    PubMed

    Nuccetelli, Cristina; Leonardi, Federica; Trevisi, Rosabianca

    2015-05-01

    The role of building materials as a source of gamma radiation has been recognized in the new EU Basic Safety Standards Directive which introduces an index I to screen building materials of radiological concern. This index was developed to account for average concrete values of thickness and density, the main structural characteristics of building materials that have an effect on gamma irradiation. Consequently, this screening procedure could be unfit in case of significantly different density and/or thickness of the building materials under examination. The paper proposes a more accurate and flexible activity concentration index, accounting for the actual density and thickness of building materials. Copyright © 2015 Elsevier Ltd. All rights reserved.

  7. Recommended volumetric capacity definitions and protocols for accurate, standardized and unambiguous metrics for hydrogen storage materials

    NASA Astrophysics Data System (ADS)

    Parilla, Philip A.; Gross, Karl; Hurst, Katherine; Gennett, Thomas

    2016-03-01

    The ultimate goal of the hydrogen economy is the development of hydrogen storage systems that meet or exceed the US DOE's goals for onboard storage in hydrogen-powered vehicles. In order to develop new materials to meet these goals, it is extremely critical to accurately, uniformly and precisely measure materials' properties relevant to the specific goals. Without this assurance, such measurements are not reliable and, therefore, do not provide a benefit toward the work at hand. In particular, capacity measurements for hydrogen storage materials must be based on valid and accurate results to ensure proper identification of promising materials for further development. Volumetric capacity determinations are becoming increasingly important for identifying promising materials, yet there exists controversy on how such determinations are made and whether such determinations are valid due to differing methodologies to count the hydrogen content. These issues are discussed herein, and we show mathematically that capacity determinations can be made rigorously and unambiguously if the constituent volumes are well defined and measurable in practice. It is widely accepted that this occurs for excess capacity determinations and we show here that this can happen for the total capacity determination. Because the adsorption volume is undefined, the absolute capacity determination remains imprecise. Furthermore, we show that there is a direct relationship between determining the respective capacities and the calibration constants used for the manometric and gravimetric techniques. Several suggested volumetric capacity figure-of-merits are defined, discussed and reporting requirements recommended. Finally, an example is provided to illustrate these protocols and concepts.

  8. An accurate halo model for fitting non-linear cosmological power spectra and baryonic feedback models

    NASA Astrophysics Data System (ADS)

    Mead, A. J.; Peacock, J. A.; Heymans, C.; Joudaki, S.; Heavens, A. F.

    2015-12-01

    We present an optimized variant of the halo model, designed to produce accurate matter power spectra well into the non-linear regime for a wide range of cosmological models. To do this, we introduce physically motivated free parameters into the halo-model formalism and fit these to data from high-resolution N-body simulations. For a variety of Λ cold dark matter (ΛCDM) and wCDM models, the halo-model power is accurate to ≃ 5 per cent for k ≤ 10h Mpc-1 and z ≤ 2. An advantage of our new halo model is that it can be adapted to account for the effects of baryonic feedback on the power spectrum. We demonstrate this by fitting the halo model to power spectra from the OWLS (OverWhelmingly Large Simulations) hydrodynamical simulation suite via parameters that govern halo internal structure. We are able to fit all feedback models investigated at the 5 per cent level using only two free parameters, and we place limits on the range of these halo parameters for feedback models investigated by the OWLS simulations. Accurate predictions to high k are vital for weak-lensing surveys, and these halo parameters could be considered nuisance parameters to marginalize over in future analyses to mitigate uncertainty regarding the details of feedback. Finally, we investigate how lensing observables predicted by our model compare to those from simulations and from HALOFIT for a range of k-cuts and feedback models and quantify the angular scales at which these effects become important. Code to calculate power spectra from the model presented in this paper can be found at https://github.com/alexander-mead/hmcode.

  9. Predictive modeling of dynamic fracture growth in brittle materials with machine learning

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

    Moore, Bryan A.; Rougier, Esteban; O’Malley, Daniel

    We use simulation data from a high delity Finite-Discrete Element Model to build an e cient Machine Learning (ML) approach to predict fracture growth and coalescence. Our goal is for the ML approach to be used as an emulator in place of the computationally intensive high delity models in an uncertainty quanti cation framework where thousands of forward runs are required. The failure of materials with various fracture con gurations (size, orientation and the number of initial cracks) are explored and used as data to train our ML model. This novel approach has shown promise in predicting spatial (path tomore » failure) and temporal (time to failure) aspects of brittle material failure. Predictions of where dominant fracture paths formed within a material were ~85% accurate and the time of material failure deviated from the actual failure time by an average of ~16%. Additionally, the ML model achieves a reduction in computational cost by multiple orders of magnitude.« less

  10. Predictive modeling of dynamic fracture growth in brittle materials with machine learning

    DOE PAGES

    Moore, Bryan A.; Rougier, Esteban; O’Malley, Daniel; ...

    2018-02-22

    We use simulation data from a high delity Finite-Discrete Element Model to build an e cient Machine Learning (ML) approach to predict fracture growth and coalescence. Our goal is for the ML approach to be used as an emulator in place of the computationally intensive high delity models in an uncertainty quanti cation framework where thousands of forward runs are required. The failure of materials with various fracture con gurations (size, orientation and the number of initial cracks) are explored and used as data to train our ML model. This novel approach has shown promise in predicting spatial (path tomore » failure) and temporal (time to failure) aspects of brittle material failure. Predictions of where dominant fracture paths formed within a material were ~85% accurate and the time of material failure deviated from the actual failure time by an average of ~16%. Additionally, the ML model achieves a reduction in computational cost by multiple orders of magnitude.« less

  11. Theoretical Development of an Orthotropic Elasto-Plastic Generalized Composite Material Model

    NASA Technical Reports Server (NTRS)

    Goldberg, Robert; Carney, Kelly; DuBois, Paul; Hoffarth, Canio; Harrington, Joseph; Rajan, Subramaniam; Blankenhorn, Gunther

    2014-01-01

    The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites is becoming critical as these materials are gaining increased usage in the aerospace and automotive industries. While there are several composite material models currently available within LSDYNA (Livermore Software Technology Corporation), there are several features that have been identified that could improve the predictive capability of a composite model. To address these needs, a combined plasticity and damage model suitable for use with both solid and shell elements is being developed and is being implemented into LS-DYNA as MAT_213. A key feature of the improved material model is the use of tabulated stress-strain data in a variety of coordinate directions to fully define the stress-strain response of the material. To date, the model development efforts have focused on creating the plasticity portion of the model. The Tsai-Wu composite failure model has been generalized and extended to a strain-hardening based orthotropic yield function with a nonassociative flow rule. The coefficients of the yield function, and the stresses to be used in both the yield function and the flow rule, are computed based on the input stress-strain curves using the effective plastic strain as the tracking variable. The coefficients in the flow rule are computed based on the obtained stress-strain data. The developed material model is suitable for implementation within LS-DYNA for use in analyzing the nonlinear response of polymer composites.

  12. Allele-sharing models: LOD scores and accurate linkage tests.

    PubMed

    Kong, A; Cox, N J

    1997-11-01

    Starting with a test statistic for linkage analysis based on allele sharing, we propose an associated one-parameter model. Under general missing-data patterns, this model allows exact calculation of likelihood ratios and LOD scores and has been implemented by a simple modification of existing software. Most important, accurate linkage tests can be performed. Using an example, we show that some previously suggested approaches to handling less than perfectly informative data can be unacceptably conservative. Situations in which this model may not perform well are discussed, and an alternative model that requires additional computations is suggested.

  13. Allele-sharing models: LOD scores and accurate linkage tests.

    PubMed Central

    Kong, A; Cox, N J

    1997-01-01

    Starting with a test statistic for linkage analysis based on allele sharing, we propose an associated one-parameter model. Under general missing-data patterns, this model allows exact calculation of likelihood ratios and LOD scores and has been implemented by a simple modification of existing software. Most important, accurate linkage tests can be performed. Using an example, we show that some previously suggested approaches to handling less than perfectly informative data can be unacceptably conservative. Situations in which this model may not perform well are discussed, and an alternative model that requires additional computations is suggested. PMID:9345087

  14. Fast and accurate calculation of dilute quantum gas using Uehling–Uhlenbeck model equation

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

    Yano, Ryosuke, E-mail: ryosuke.yano@tokiorisk.co.jp

    The Uehling–Uhlenbeck (U–U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U–U model equation. DSMC analysis based on the U–U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U–U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculatingmore » the viscosity coefficient of a Bose gas on the basis of the Green–Kubo expression and the shock layer of a dilute Bose gas around a cylinder.« less

  15. Coupled thermal/chemical/mechanical modeling of energetic materials in ALE3D

    NASA Technical Reports Server (NTRS)

    Nichols, A. L.; Couch, R.; Maltby, J. D.; McCallen, R. C.; Otero, I.

    1996-01-01

    We must improve our ability to model the response of energetic materials to thermal stimuli and the processes involved in the energetic response. We have developed and used a time step option to efficiently and accurately compute the hours that the energetic material can take to react. Since on these longer film scales, materials can be expected to have significant motion, it is even more important to provide high-order advection for all components, including the chemical species. We show an example cook-off problem to illustrate these capabilities.

  16. Meso-scale framework for modeling granular material using computed tomography

    DOE PAGES

    Turner, Anne K.; Kim, Felix H.; Penumadu, Dayakar; ...

    2016-03-17

    Numerical modeling of unconsolidated granular materials is comprised of multiple nonlinear phenomena. Accurately capturing these phenomena, including grain deformation and intergranular forces depends on resolving contact regions several orders of magnitude smaller than the grain size. Here, we investigate a method for capturing the morphology of the individual particles using computed X-ray and neutron tomography, which allows for accurate characterization of the interaction between grains. The ability of these numerical approaches to determine stress concentrations at grain contacts is important in order to capture catastrophic splitting of individual grains, which has been shown to play a key role in themore » plastic behavior of the granular material on the continuum level. Discretization approaches, including mesh refinement and finite element type selection are presented to capture high stress concentrations at contact points between grains. The effect of a grain’s coordination number on the stress concentrations is also investigated.« less

  17. A hydrodynamic model for granular material flows including segregation effects

    NASA Astrophysics Data System (ADS)

    Gilberg, Dominik; Klar, Axel; Steiner, Konrad

    2017-06-01

    The simulation of granular flows including segregation effects in large industrial processes using particle methods is accurate, but very time-consuming. To overcome the long computation times a macroscopic model is a natural choice. Therefore, we couple a mixture theory based segregation model to a hydrodynamic model of Navier-Stokes-type, describing the flow behavior of the granular material. The granular flow model is a hybrid model derived from kinetic theory and a soil mechanical approach to cover the regime of fast dilute flow, as well as slow dense flow, where the density of the granular material is close to the maximum packing density. Originally, the segregation model has been formulated by Thornton and Gray for idealized avalanches. It is modified and adapted to be in the preferred form for the coupling. In the final coupled model the segregation process depends on the local state of the granular system. On the other hand, the granular system changes as differently mixed regions of the granular material differ i.e. in the packing density. For the modeling process the focus lies on dry granular material flows of two particle types differing only in size but can be easily extended to arbitrary granular mixtures of different particle size and density. To solve the coupled system a finite volume approach is used. To test the model the rotational mixing of small and large particles in a tumbler is simulated.

  18. Accurate Modeling of Galaxy Clustering on Small Scales: Testing the Standard ΛCDM + Halo Model

    NASA Astrophysics Data System (ADS)

    Sinha, Manodeep; Berlind, Andreas A.; McBride, Cameron; Scoccimarro, Roman

    2015-01-01

    The large-scale distribution of galaxies can be explained fairly simply by assuming (i) a cosmological model, which determines the dark matter halo distribution, and (ii) a simple connection between galaxies and the halos they inhabit. This conceptually simple framework, called the halo model, has been remarkably successful at reproducing the clustering of galaxies on all scales, as observed in various galaxy redshift surveys. However, none of these previous studies have carefully modeled the systematics and thus truly tested the halo model in a statistically rigorous sense. We present a new accurate and fully numerical halo model framework and test it against clustering measurements from two luminosity samples of galaxies drawn from the SDSS DR7. We show that the simple ΛCDM cosmology + halo model is not able to simultaneously reproduce the galaxy projected correlation function and the group multiplicity function. In particular, the more luminous sample shows significant tension with theory. We discuss the implications of our findings and how this work paves the way for constraining galaxy formation by accurate simultaneous modeling of multiple galaxy clustering statistics.

  19. Materials Informatics: Statistical Modeling in Material Science.

    PubMed

    Yosipof, Abraham; Shimanovich, Klimentiy; Senderowitz, Hanoch

    2016-12-01

    Material informatics is engaged with the application of informatic principles to materials science in order to assist in the discovery and development of new materials. Central to the field is the application of data mining techniques and in particular machine learning approaches, often referred to as Quantitative Structure Activity Relationship (QSAR) modeling, to derive predictive models for a variety of materials-related "activities". Such models can accelerate the development of new materials with favorable properties and provide insight into the factors governing these properties. Here we provide a comparison between medicinal chemistry/drug design and materials-related QSAR modeling and highlight the importance of developing new, materials-specific descriptors. We survey some of the most recent QSAR models developed in materials science with focus on energetic materials and on solar cells. Finally we present new examples of material-informatic analyses of solar cells libraries produced from metal oxides using combinatorial material synthesis. Different analyses lead to interesting physical insights as well as to the design of new cells with potentially improved photovoltaic parameters. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Accurate path integration in continuous attractor network models of grid cells.

    PubMed

    Burak, Yoram; Fiete, Ila R

    2009-02-01

    Grid cells in the rat entorhinal cortex display strikingly regular firing responses to the animal's position in 2-D space and have been hypothesized to form the neural substrate for dead-reckoning. However, errors accumulate rapidly when velocity inputs are integrated in existing models of grid cell activity. To produce grid-cell-like responses, these models would require frequent resets triggered by external sensory cues. Such inadequacies, shared by various models, cast doubt on the dead-reckoning potential of the grid cell system. Here we focus on the question of accurate path integration, specifically in continuous attractor models of grid cell activity. We show, in contrast to previous models, that continuous attractor models can generate regular triangular grid responses, based on inputs that encode only the rat's velocity and heading direction. We consider the role of the network boundary in the integration performance of the network and show that both periodic and aperiodic networks are capable of accurate path integration, despite important differences in their attractor manifolds. We quantify the rate at which errors in the velocity integration accumulate as a function of network size and intrinsic noise within the network. With a plausible range of parameters and the inclusion of spike variability, our model networks can accurately integrate velocity inputs over a maximum of approximately 10-100 meters and approximately 1-10 minutes. These findings form a proof-of-concept that continuous attractor dynamics may underlie velocity integration in the dorsolateral medial entorhinal cortex. The simulations also generate pertinent upper bounds on the accuracy of integration that may be achieved by continuous attractor dynamics in the grid cell network. We suggest experiments to test the continuous attractor model and differentiate it from models in which single cells establish their responses independently of each other.

  1. Creation of Anatomically Accurate Computer-Aided Design (CAD) Solid Models from Medical Images

    NASA Technical Reports Server (NTRS)

    Stewart, John E.; Graham, R. Scott; Samareh, Jamshid A.; Oberlander, Eric J.; Broaddus, William C.

    1999-01-01

    Most surgical instrumentation and implants used in the world today are designed with sophisticated Computer-Aided Design (CAD)/Computer-Aided Manufacturing (CAM) software. This software automates the mechanical development of a product from its conceptual design through manufacturing. CAD software also provides a means of manipulating solid models prior to Finite Element Modeling (FEM). Few surgical products are designed in conjunction with accurate CAD models of human anatomy because of the difficulty with which these models are created. We have developed a novel technique that creates anatomically accurate, patient specific CAD solids from medical images in a matter of minutes.

  2. Accurate Modeling of the Terrestrial Gamma-Ray Background for Homeland Security Applications

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

    Sandness, Gerald A.; Schweppe, John E.; Hensley, Walter K.

    2009-10-24

    Abstract–The Pacific Northwest National Laboratory has developed computer models to simulate the use of radiation portal monitors to screen vehicles and cargo for the presence of illicit radioactive material. The gamma radiation emitted by the vehicles or cargo containers must often be measured in the presence of a relatively large gamma-ray background mainly due to the presence of potassium, uranium, and thorium (and progeny isotopes) in the soil and surrounding building materials. This large background is often a significant limit to the detection sensitivity for items of interest and must be modeled accurately for analyzing homeland security situations. Calculations ofmore » the expected gamma-ray emission from a disk of soil and asphalt were made using the Monte Carlo transport code MCNP and were compared to measurements made at a seaport with a high-purity germanium detector. Analysis revealed that the energy spectrum of the measured background could not be reproduced unless the model included gamma rays coming from the ground out to distances of at least 300 m. The contribution from beyond about 50 m was primarily due to gamma rays that scattered in the air before entering the detectors rather than passing directly from the ground to the detectors. These skyshine gamma rays contribute tens of percent to the total gamma-ray spectrum, primarily at energies below a few hundred keV. The techniques that were developed to efficiently calculate the contributions from a large soil disk and a large air volume in a Monte Carlo simulation are described and the implications of skyshine in portal monitoring applications are discussed.« less

  3. Accurate protein structure modeling using sparse NMR data and homologous structure information.

    PubMed

    Thompson, James M; Sgourakis, Nikolaos G; Liu, Gaohua; Rossi, Paolo; Tang, Yuefeng; Mills, Jeffrey L; Szyperski, Thomas; Montelione, Gaetano T; Baker, David

    2012-06-19

    While information from homologous structures plays a central role in X-ray structure determination by molecular replacement, such information is rarely used in NMR structure determination because it can be incorrect, both locally and globally, when evolutionary relationships are inferred incorrectly or there has been considerable evolutionary structural divergence. Here we describe a method that allows robust modeling of protein structures of up to 225 residues by combining (1)H(N), (13)C, and (15)N backbone and (13)Cβ chemical shift data, distance restraints derived from homologous structures, and a physically realistic all-atom energy function. Accurate models are distinguished from inaccurate models generated using incorrect sequence alignments by requiring that (i) the all-atom energies of models generated using the restraints are lower than models generated in unrestrained calculations and (ii) the low-energy structures converge to within 2.0 Å backbone rmsd over 75% of the protein. Benchmark calculations on known structures and blind targets show that the method can accurately model protein structures, even with very remote homology information, to a backbone rmsd of 1.2-1.9 Å relative to the conventional determined NMR ensembles and of 0.9-1.6 Å relative to X-ray structures for well-defined regions of the protein structures. This approach facilitates the accurate modeling of protein structures using backbone chemical shift data without need for side-chain resonance assignments and extensive analysis of NOESY cross-peak assignments.

  4. Frequency response of synthetic vocal fold models with linear and nonlinear material properties.

    PubMed

    Shaw, Stephanie M; Thomson, Scott L; Dromey, Christopher; Smith, Simeon

    2012-10-01

    The purpose of this study was to create synthetic vocal fold models with nonlinear stress-strain properties and to investigate the effect of linear versus nonlinear material properties on fundamental frequency (F0) during anterior-posterior stretching. Three materially linear and 3 materially nonlinear models were created and stretched up to 10 mm in 1-mm increments. Phonation onset pressure (Pon) and F0 at Pon were recorded for each length. Measurements were repeated as the models were relaxed in 1-mm increments back to their resting lengths, and tensile tests were conducted to determine the stress-strain responses of linear versus nonlinear models. Nonlinear models demonstrated a more substantial frequency response than did linear models and a more predictable pattern of F0 increase with respect to increasing length (although range was inconsistent across models). Pon generally increased with increasing vocal fold length for nonlinear models, whereas for linear models, Pon decreased with increasing length. Nonlinear synthetic models appear to more accurately represent the human vocal folds than do linear models, especially with respect to F0 response.

  5. Accurate modeling of the hose instability in plasma wakefield accelerators

    DOE PAGES

    Mehrling, T. J.; Benedetti, C.; Schroeder, C. B.; ...

    2018-05-20

    Hosing is a major challenge for the applicability of plasma wakefield accelerators and its modeling is therefore of fundamental importance to facilitate future stable and compact plasma-based particle accelerators. In this contribution, we present a new model for the evolution of the plasma centroid, which enables the accurate investigation of the hose instability in the nonlinear blowout regime. Lastly, it paves the road for more precise and comprehensive studies of hosing, e.g., with drive and witness beams, which were not possible with previous models.

  6. Accurate modeling of the hose instability in plasma wakefield accelerators

    NASA Astrophysics Data System (ADS)

    Mehrling, T. J.; Benedetti, C.; Schroeder, C. B.; Martinez de la Ossa, A.; Osterhoff, J.; Esarey, E.; Leemans, W. P.

    2018-05-01

    Hosing is a major challenge for the applicability of plasma wakefield accelerators and its modeling is therefore of fundamental importance to facilitate future stable and compact plasma-based particle accelerators. In this contribution, we present a new model for the evolution of the plasma centroid, which enables the accurate investigation of the hose instability in the nonlinear blowout regime. It paves the road for more precise and comprehensive studies of hosing, e.g., with drive and witness beams, which were not possible with previous models.

  7. Accurate modeling of the hose instability in plasma wakefield accelerators

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

    Mehrling, T. J.; Benedetti, C.; Schroeder, C. B.

    Hosing is a major challenge for the applicability of plasma wakefield accelerators and its modeling is therefore of fundamental importance to facilitate future stable and compact plasma-based particle accelerators. In this contribution, we present a new model for the evolution of the plasma centroid, which enables the accurate investigation of the hose instability in the nonlinear blowout regime. Lastly, it paves the road for more precise and comprehensive studies of hosing, e.g., with drive and witness beams, which were not possible with previous models.

  8. LDRD final report : mesoscale modeling of dynamic loading of heterogeneous materials

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

    Robbins, Joshua; Dingreville, Remi Philippe Michel; Voth, Thomas Eugene

    2013-12-01

    Material response to dynamic loading is often dominated by microstructure (grain structure, porosity, inclusions, defects). An example critically important to Sandia's mission is dynamic strength of polycrystalline metals where heterogeneities lead to localization of deformation and loss of shear strength. Microstructural effects are of broad importance to the scientific community and several institutions within DoD and DOE; however, current models rely on inaccurate assumptions about mechanisms at the sub-continuum or mesoscale. Consequently, there is a critical need for accurate and robust methods for modeling heterogeneous material response at this lower length scale. This report summarizes work performed as part ofmore » an LDRD effort (FY11 to FY13; project number 151364) to meet these needs.« less

  9. Modelling cavitation erosion using fluid–material interaction simulations

    PubMed Central

    Chahine, Georges L.; Hsiao, Chao-Tsung

    2015-01-01

    Material deformation and pitting from cavitation bubble collapse is investigated using fluid and material dynamics and their interaction. In the fluid, a novel hybrid approach, which links a boundary element method and a compressible finite difference method, is used to capture non-spherical bubble dynamics and resulting liquid pressures efficiently and accurately. The bubble dynamics is intimately coupled with a finite-element structure model to enable fluid/structure interaction simulations. Bubble collapse loads the material with high impulsive pressures, which result from shock waves and bubble re-entrant jet direct impact on the material surface. The shock wave loading can be from the re-entrant jet impact on the opposite side of the bubble, the fast primary collapse of the bubble, and/or the collapse of the remaining bubble ring. This produces high stress waves, which propagate inside the material, cause deformation, and eventually failure. A permanent deformation or pit is formed when the local equivalent stresses exceed the material yield stress. The pressure loading depends on bubble dynamics parameters such as the size of the bubble at its maximum volume, the bubble standoff distance from the material wall and the pressure driving the bubble collapse. The effects of standoff and material type on the pressure loading and resulting pit formation are highlighted and the effects of bubble interaction on pressure loading and material deformation are preliminarily discussed. PMID:26442140

  10. Constitutive and damage material modeling in a high pressure hydrogen environment

    NASA Technical Reports Server (NTRS)

    Russell, D. A.; Fritzemeier, L. G.

    1991-01-01

    Numerous components in reusable space propulsion systems such as the SSME are exposed to high pressure gaseous hydrogen environments. Flow areas and passages in the fuel turbopump, fuel and oxidizer preburners, main combustion chamber, and injector assembly contain high pressure hydrogen either high in purity or as hydrogen rich steam. Accurate constitutive and damage material models applicable to high pressure hydrogen environments are therefore needed for engine design and analysis. Existing constitutive and cyclic crack initiation models were evaluated only for conditions of oxidizing environments. The main objective is to evaluate these models for applicability to high pressure hydrogen environments.

  11. Accurate analytical modeling of junctionless DG-MOSFET by green's function approach

    NASA Astrophysics Data System (ADS)

    Nandi, Ashutosh; Pandey, Nilesh

    2017-11-01

    An accurate analytical model of Junctionless double gate MOSFET (JL-DG-MOSFET) in the subthreshold regime of operation is developed in this work using green's function approach. The approach considers 2-D mixed boundary conditions and multi-zone techniques to provide an exact analytical solution to 2-D Poisson's equation. The Fourier coefficients are calculated correctly to derive the potential equations that are further used to model the channel current and subthreshold slope of the device. The threshold voltage roll-off is computed from parallel shifts of Ids-Vgs curves between the long channel and short-channel devices. It is observed that the green's function approach of solving 2-D Poisson's equation in both oxide and silicon region can accurately predict channel potential, subthreshold current (Isub), threshold voltage (Vt) roll-off and subthreshold slope (SS) of both long & short channel devices designed with different doping concentrations and higher as well as lower tsi/tox ratio. All the analytical model results are verified through comparisons with TCAD Sentaurus simulation results. It is observed that the model matches quite well with TCAD device simulations.

  12. A new accurate quadratic equation model for isothermal gas chromatography and its comparison with the linear model

    PubMed Central

    Wu, Liejun; Chen, Maoxue; Chen, Yongli; Li, Qing X.

    2013-01-01

    The gas holdup time (tM) is a dominant parameter in gas chromatographic retention models. The difference equation (DE) model proposed by Wu et al. (J. Chromatogr. A 2012, http://dx.doi.org/10.1016/j.chroma.2012.07.077) excluded tM. In the present paper, we propose that the relationship between the adjusted retention time tRZ′ and carbon number z of n-alkanes follows a quadratic equation (QE) when an accurate tM is obtained. This QE model is the same as or better than the DE model for an accurate expression of the retention behavior of n-alkanes and model applications. The QE model covers a larger range of n-alkanes with better curve fittings than the linear model. The accuracy of the QE model was approximately 2–6 times better than the DE model and 18–540 times better than the LE model. Standard deviations of the QE model were approximately 2–3 times smaller than those of the DE model. PMID:22989489

  13. Accurate monoenergetic electron parameters of laser wakefield in a bubble model

    NASA Astrophysics Data System (ADS)

    Raheli, A.; Rahmatallahpur, S. H.

    2012-11-01

    A reliable analytical expression for the potential of plasma waves with phase velocities near the speed of light is derived. The presented spheroid cavity model is more consistent than the previous spherical and ellipsoidal model and it explains the mono-energetic electron trajectory more accurately, especially at the relativistic region. As a result, the quasi-mono-energetic electrons output beam interacting with the laser plasma can be more appropriately described with this model.

  14. Frequency Response of Synthetic Vocal Fold Models with Linear and Nonlinear Material Properties

    PubMed Central

    Shaw, Stephanie M.; Thomson, Scott L.; Dromey, Christopher; Smith, Simeon

    2014-01-01

    Purpose The purpose of this study was to create synthetic vocal fold models with nonlinear stress-strain properties and to investigate the effect of linear versus nonlinear material properties on fundamental frequency during anterior-posterior stretching. Method Three materially linear and three materially nonlinear models were created and stretched up to 10 mm in 1 mm increments. Phonation onset pressure (Pon) and fundamental frequency (F0) at Pon were recorded for each length. Measurements were repeated as the models were relaxed in 1 mm increments back to their resting lengths, and tensile tests were conducted to determine the stress-strain responses of linear versus nonlinear models. Results Nonlinear models demonstrated a more substantial frequency response than did linear models and a more predictable pattern of F0 increase with respect to increasing length (although range was inconsistent across models). Pon generally increased with increasing vocal fold length for nonlinear models, whereas for linear models, Pon decreased with increasing length. Conclusions Nonlinear synthetic models appear to more accurately represent the human vocal folds than linear models, especially with respect to F0 response. PMID:22271874

  15. A pairwise maximum entropy model accurately describes resting-state human brain networks

    PubMed Central

    Watanabe, Takamitsu; Hirose, Satoshi; Wada, Hiroyuki; Imai, Yoshio; Machida, Toru; Shirouzu, Ichiro; Konishi, Seiki; Miyashita, Yasushi; Masuda, Naoki

    2013-01-01

    The resting-state human brain networks underlie fundamental cognitive functions and consist of complex interactions among brain regions. However, the level of complexity of the resting-state networks has not been quantified, which has prevented comprehensive descriptions of the brain activity as an integrative system. Here, we address this issue by demonstrating that a pairwise maximum entropy model, which takes into account region-specific activity rates and pairwise interactions, can be robustly and accurately fitted to resting-state human brain activities obtained by functional magnetic resonance imaging. Furthermore, to validate the approximation of the resting-state networks by the pairwise maximum entropy model, we show that the functional interactions estimated by the pairwise maximum entropy model reflect anatomical connexions more accurately than the conventional functional connectivity method. These findings indicate that a relatively simple statistical model not only captures the structure of the resting-state networks but also provides a possible method to derive physiological information about various large-scale brain networks. PMID:23340410

  16. Accurate atomistic potentials and training sets for boron-nitride nanostructures

    NASA Astrophysics Data System (ADS)

    Tamblyn, Isaac

    Boron nitride nanotubes exhibit exceptional structural, mechanical, and thermal properties. They are optically transparent and have high thermal stability, suggesting a wide range of opportunities for structural reinforcement of materials. Modeling can play an important role in determining the optimal approach to integrating nanotubes into a supporting matrix. Developing accurate, atomistic scale models of such nanoscale interfaces embedded within composites is challenging, however, due to the mismatch of length scales involved. Typical nanotube diameters range from 5-50 nm, with a length as large as a micron (i.e. a relevant length-scale for structural reinforcement). Unlike their carbon-based counterparts, well tested and transferable interatomic force fields are not common for BNNT. In light of this, we have developed an extensive training database of BN rich materials, under conditions relevant for BNNT synthesis and composites based on extensive first principles molecular dynamics simulations. Using this data, we have produced an artificial neural network potential capable of reproducing the accuracy of first principles data at significantly reduced computational cost, allowing for accurate simulation at the much larger length scales needed for composite design.

  17. Accurate, low-cost 3D-models of gullies

    NASA Astrophysics Data System (ADS)

    Onnen, Nils; Gronz, Oliver; Ries, Johannes B.; Brings, Christine

    2015-04-01

    Soil erosion is a widespread problem in arid and semi-arid areas. The most severe form is the gully erosion. They often cut into agricultural farmland and can make a certain area completely unproductive. To understand the development and processes inside and around gullies, we calculated detailed 3D-models of gullies in the Souss Valley in South Morocco. Near Taroudant, we had four study areas with five gullies different in size, volume and activity. By using a Canon HF G30 Camcorder, we made varying series of Full HD videos with 25fps. Afterwards, we used the method Structure from Motion (SfM) to create the models. To generate accurate models maintaining feasible runtimes, it is necessary to select around 1500-1700 images from the video, while the overlap of neighboring images should be at least 80%. In addition, it is very important to avoid selecting photos that are blurry or out of focus. Nearby pixels of a blurry image tend to have similar color values. That is why we used a MATLAB script to compare the derivatives of the images. The higher the sum of the derivative, the sharper an image of similar objects. MATLAB subdivides the video into image intervals. From each interval, the image with the highest sum is selected. E.g.: 20min. video at 25fps equals 30.000 single images. The program now inspects the first 20 images, saves the sharpest and moves on to the next 20 images etc. Using this algorithm, we selected 1500 images for our modeling. With VisualSFM, we calculated features and the matches between all images and produced a point cloud. Then, MeshLab has been used to build a surface out of it using the Poisson surface reconstruction approach. Afterwards we are able to calculate the size and the volume of the gullies. It is also possible to determine soil erosion rates, if we compare the data with old recordings. The final step would be the combination of the terrestrial data with the data from our aerial photography. So far, the method works well and we

  18. Finite Element Modelling of a Field-Sensed Magnetic Suspended System for Accurate Proximity Measurement Based on a Sensor Fusion Algorithm with Unscented Kalman Filter

    PubMed Central

    Chowdhury, Amor; Sarjaš, Andrej

    2016-01-01

    The presented paper describes accurate distance measurement for a field-sensed magnetic suspension system. The proximity measurement is based on a Hall effect sensor. The proximity sensor is installed directly on the lower surface of the electro-magnet, which means that it is very sensitive to external magnetic influences and disturbances. External disturbances interfere with the information signal and reduce the usability and reliability of the proximity measurements and, consequently, the whole application operation. A sensor fusion algorithm is deployed for the aforementioned reasons. The sensor fusion algorithm is based on the Unscented Kalman Filter, where a nonlinear dynamic model was derived with the Finite Element Modelling approach. The advantage of such modelling is a more accurate dynamic model parameter estimation, especially in the case when the real structure, materials and dimensions of the real-time application are known. The novelty of the paper is the design of a compact electro-magnetic actuator with a built-in low cost proximity sensor for accurate proximity measurement of the magnetic object. The paper successively presents a modelling procedure with the finite element method, design and parameter settings of a sensor fusion algorithm with Unscented Kalman Filter and, finally, the implementation procedure and results of real-time operation. PMID:27649197

  19. Finite Element Modelling of a Field-Sensed Magnetic Suspended System for Accurate Proximity Measurement Based on a Sensor Fusion Algorithm with Unscented Kalman Filter.

    PubMed

    Chowdhury, Amor; Sarjaš, Andrej

    2016-09-15

    The presented paper describes accurate distance measurement for a field-sensed magnetic suspension system. The proximity measurement is based on a Hall effect sensor. The proximity sensor is installed directly on the lower surface of the electro-magnet, which means that it is very sensitive to external magnetic influences and disturbances. External disturbances interfere with the information signal and reduce the usability and reliability of the proximity measurements and, consequently, the whole application operation. A sensor fusion algorithm is deployed for the aforementioned reasons. The sensor fusion algorithm is based on the Unscented Kalman Filter, where a nonlinear dynamic model was derived with the Finite Element Modelling approach. The advantage of such modelling is a more accurate dynamic model parameter estimation, especially in the case when the real structure, materials and dimensions of the real-time application are known. The novelty of the paper is the design of a compact electro-magnetic actuator with a built-in low cost proximity sensor for accurate proximity measurement of the magnetic object. The paper successively presents a modelling procedure with the finite element method, design and parameter settings of a sensor fusion algorithm with Unscented Kalman Filter and, finally, the implementation procedure and results of real-time operation.

  20. An Accurate Absorption-Based Net Primary Production Model for the Global Ocean

    NASA Astrophysics Data System (ADS)

    Silsbe, G.; Westberry, T. K.; Behrenfeld, M. J.; Halsey, K.; Milligan, A.

    2016-02-01

    As a vital living link in the global carbon cycle, understanding how net primary production (NPP) varies through space, time, and across climatic oscillations (e.g. ENSO) is a key objective in oceanographic research. The continual improvement of ocean observing satellites and data analytics now present greater opportunities for advanced understanding and characterization of the factors regulating NPP. In particular, the emergence of spectral inversion algorithms now permits accurate retrievals of the phytoplankton absorption coefficient (aΦ) from space. As NPP is the efficiency in which absorbed energy is converted into carbon biomass, aΦ measurements circumvents chlorophyll-based empirical approaches by permitting direct and accurate measurements of phytoplankton energy absorption. It has long been recognized, and perhaps underappreciated, that NPP and phytoplankton growth rates display muted variability when normalized to aΦ rather than chlorophyll. Here we present a novel absorption-based NPP model that parameterizes the underlying physiological mechanisms behind this muted variability, and apply this physiological model to the global ocean. Through a comparison against field data from the Hawaii and Bermuda Ocean Time Series, we demonstrate how this approach yields more accurate NPP measurements than other published NPP models. By normalizing NPP to satellite estimates of phytoplankton carbon biomass, this presentation also explores the seasonality of phytoplankton growth rates across several oceanic regions. Finally, we discuss how future advances in remote-sensing (e.g. hyperspectral satellites, LIDAR, autonomous profilers) can be exploited to further improve absorption-based NPP models.

  1. Accurate pressure gradient calculations in hydrostatic atmospheric models

    NASA Technical Reports Server (NTRS)

    Carroll, John J.; Mendez-Nunez, Luis R.; Tanrikulu, Saffet

    1987-01-01

    A method for the accurate calculation of the horizontal pressure gradient acceleration in hydrostatic atmospheric models is presented which is especially useful in situations where the isothermal surfaces are not parallel to the vertical coordinate surfaces. The present method is shown to be exact if the potential temperature lapse rate is constant between the vertical pressure integration limits. The technique is applied to both the integration of the hydrostatic equation and the computation of the slope correction term in the horizontal pressure gradient. A fixed vertical grid and a dynamic grid defined by the significant levels in the vertical temperature distribution are employed.

  2. An analytic model for accurate spring constant calibration of rectangular atomic force microscope cantilevers.

    PubMed

    Li, Rui; Ye, Hongfei; Zhang, Weisheng; Ma, Guojun; Su, Yewang

    2015-10-29

    Spring constant calibration of the atomic force microscope (AFM) cantilever is of fundamental importance for quantifying the force between the AFM cantilever tip and the sample. The calibration within the framework of thin plate theory undoubtedly has a higher accuracy and broader scope than that within the well-established beam theory. However, thin plate theory-based accurate analytic determination of the constant has been perceived as an extremely difficult issue. In this paper, we implement the thin plate theory-based analytic modeling for the static behavior of rectangular AFM cantilevers, which reveals that the three-dimensional effect and Poisson effect play important roles in accurate determination of the spring constants. A quantitative scaling law is found that the normalized spring constant depends only on the Poisson's ratio, normalized dimension and normalized load coordinate. Both the literature and our refined finite element model validate the present results. The developed model is expected to serve as the benchmark for accurate calibration of rectangular AFM cantilevers.

  3. Multiscale Modeling of Carbon/Phenolic Composite Thermal Protection Materials: Atomistic to Effective Properties

    NASA Technical Reports Server (NTRS)

    Arnold, Steven M.; Murthy, Pappu L.; Bednarcyk, Brett A.; Lawson, John W.; Monk, Joshua D.; Bauschlicher, Charles W., Jr.

    2016-01-01

    Next generation ablative thermal protection systems are expected to consist of 3D woven composite architectures. It is well known that composites can be tailored to achieve desired mechanical and thermal properties in various directions and thus can be made fit-for-purpose if the proper combination of constituent materials and microstructures can be realized. In the present work, the first, multiscale, atomistically-informed, computational analysis of mechanical and thermal properties of a present day - Carbon/Phenolic composite Thermal Protection System (TPS) material is conducted. Model results are compared to measured in-plane and out-of-plane mechanical and thermal properties to validate the computational approach. Results indicate that given sufficient microstructural fidelity, along with lowerscale, constituent properties derived from molecular dynamics simulations, accurate composite level (effective) thermo-elastic properties can be obtained. This suggests that next generation TPS properties can be accurately estimated via atomistically informed multiscale analysis.

  4. 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

  5. Comparisons of a Constrained Least Squares Model versus Human-in-the-Loop for Spectral Unmixing to Determine Material Type of GEO Debris

    NASA Technical Reports Server (NTRS)

    Abercromby, Kira J.; Rapp, Jason; Bedard, Donald; Seitzer, Patrick; Cardona, Tommaso; Cowardin, Heather; Barker, Ed; Lederer, Susan

    2013-01-01

    Constrained Linear Least Squares model is generally more accurate than the "human-in-the-loop". However, "human-in-the-loop" can remove materials that make no sense. The speed of the model in determining a "first cut" at the material ID makes it a viable option for spectral unmixing of debris objects.

  6. A Multiscale Red Blood Cell Model with Accurate Mechanics, Rheology, and Dynamics

    PubMed Central

    Fedosov, Dmitry A.; Caswell, Bruce; Karniadakis, George Em

    2010-01-01

    Abstract Red blood cells (RBCs) have highly deformable viscoelastic membranes exhibiting complex rheological response and rich hydrodynamic behavior governed by special elastic and bending properties and by the external/internal fluid and membrane viscosities. We present a multiscale RBC model that is able to predict RBC mechanics, rheology, and dynamics in agreement with experiments. Based on an analytic theory, the modeled membrane properties can be uniquely related to the experimentally established RBC macroscopic properties without any adjustment of parameters. The RBC linear and nonlinear elastic deformations match those obtained in optical-tweezers experiments. The rheological properties of the membrane are compared with those obtained in optical magnetic twisting cytometry, membrane thermal fluctuations, and creep followed by cell recovery. The dynamics of RBCs in shear and Poiseuille flows is tested against experiments and theoretical predictions, and the applicability of the latter is discussed. Our findings clearly indicate that a purely elastic model for the membrane cannot accurately represent the RBC's rheological properties and its dynamics, and therefore accurate modeling of a viscoelastic membrane is necessary. PMID:20483330

  7. Molecular Simulation of the Free Energy for the Accurate Determination of Phase Transition Properties of Molecular Solids

    NASA Astrophysics Data System (ADS)

    Sellers, Michael; Lisal, Martin; Brennan, John

    2015-06-01

    Investigating the ability of a molecular model to accurately represent a real material is crucial to model development and use. When the model simulates materials in extreme conditions, one such property worth evaluating is the phase transition point. However, phase transitions are often overlooked or approximated because of difficulty or inaccuracy when simulating them. Techniques such as super-heating or super-squeezing a material to induce a phase change suffer from inherent timescale limitations leading to ``over-driving,'' and dual-phase simulations require many long-time runs to seek out what frequently results in an inexact location of phase-coexistence. We present a compilation of methods for the determination of solid-solid and solid-liquid phase transition points through the accurate calculation of the chemical potential. The methods are applied to the Smith-Bharadwaj atomistic potential's representation of cyclotrimethylene trinitramine (RDX) to accurately determine its melting point (Tm) and the alpha to gamma solid phase transition pressure. We also determine Tm for a coarse-grain model of RDX, and compare its value to experiment and atomistic counterpart. All methods are employed via the LAMMPS simulator, resulting in 60-70 simulations that total 30-50 ns. Approved for public release. Distribution is unlimited.

  8. A dental vision system for accurate 3D tooth modeling.

    PubMed

    Zhang, Li; Alemzadeh, K

    2006-01-01

    This paper describes an active vision system based reverse engineering approach to extract the three-dimensional (3D) geometric information from dental teeth and transfer this information into Computer-Aided Design/Computer-Aided Manufacture (CAD/CAM) systems to improve the accuracy of 3D teeth models and at the same time improve the quality of the construction units to help patient care. The vision system involves the development of a dental vision rig, edge detection, boundary tracing and fast & accurate 3D modeling from a sequence of sliced silhouettes of physical models. The rig is designed using engineering design methods such as a concept selection matrix and weighted objectives evaluation chart. Reconstruction results and accuracy evaluation are presented on digitizing different teeth models.

  9. Towards Accurate Modelling of Galaxy Clustering on Small Scales: Testing the Standard ΛCDM + Halo Model

    NASA Astrophysics Data System (ADS)

    Sinha, Manodeep; Berlind, Andreas A.; McBride, Cameron K.; Scoccimarro, Roman; Piscionere, Jennifer A.; Wibking, Benjamin D.

    2018-04-01

    Interpreting the small-scale clustering of galaxies with halo models can elucidate the connection between galaxies and dark matter halos. Unfortunately, the modelling is typically not sufficiently accurate for ruling out models statistically. It is thus difficult to use the information encoded in small scales to test cosmological models or probe subtle features of the galaxy-halo connection. In this paper, we attempt to push halo modelling into the "accurate" regime with a fully numerical mock-based methodology and careful treatment of statistical and systematic errors. With our forward-modelling approach, we can incorporate clustering statistics beyond the traditional two-point statistics. We use this modelling methodology to test the standard ΛCDM + halo model against the clustering of SDSS DR7 galaxies. Specifically, we use the projected correlation function, group multiplicity function and galaxy number density as constraints. We find that while the model fits each statistic separately, it struggles to fit them simultaneously. Adding group statistics leads to a more stringent test of the model and significantly tighter constraints on model parameters. We explore the impact of varying the adopted halo definition and cosmological model and find that changing the cosmology makes a significant difference. The most successful model we tried (Planck cosmology with Mvir halos) matches the clustering of low luminosity galaxies, but exhibits a 2.3σ tension with the clustering of luminous galaxies, thus providing evidence that the "standard" halo model needs to be extended. This work opens the door to adding interesting freedom to the halo model and including additional clustering statistics as constraints.

  10. Implementation of a Tabulated Failure Model Into a Generalized Composite Material Model Suitable for Use in Impact Problems

    NASA Technical Reports Server (NTRS)

    Goldberg, Robert K.; Carney, Kelly S.; Dubois, Paul; Hoffarth, Canio; Khaled, Bilal; Shyamsunder, Loukham; Rajan, Subramaniam; Blankenhorn, Gunther

    2017-01-01

    The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites under impact conditions is becoming critical as these materials are gaining increased use in the aerospace and automotive communities. The aerospace community has identified several key capabilities which are currently lacking in the available material models in commercial transient dynamic finite element codes. To attempt to improve the predictive capability of composite impact simulations, a next generation material model is being developed for incorporation within the commercial transient dynamic finite element code LS-DYNA. The material model, which incorporates plasticity, damage and failure, utilizes experimentally based tabulated input to define the evolution of plasticity and damage and the initiation of failure as opposed to specifying discrete input parameters such as modulus and strength. The plasticity portion of the orthotropic, three-dimensional, macroscopic composite constitutive model is based on an extension of the Tsai-Wu composite failure model into a generalized yield function with a non-associative flow rule. For the damage model, a strain equivalent formulation is used to allow for the uncoupling of the deformation and damage analyses. For the failure model, a tabulated approach is utilized in which a stress or strain based invariant is defined as a function of the location of the current stress state in stress space to define the initiation of failure. Failure surfaces can be defined with any arbitrary shape, unlike traditional failure models where the mathematical functions used to define the failure surface impose a specific shape on the failure surface. In the current paper, the complete development of the failure model is described and the generation of a tabulated failure surface for a representative composite material is discussed.

  11. Accurate modeling of high-repetition rate ultrashort pulse amplification in optical fibers

    PubMed Central

    Lindberg, Robert; Zeil, Peter; Malmström, Mikael; Laurell, Fredrik; Pasiskevicius, Valdas

    2016-01-01

    A numerical model for amplification of ultrashort pulses with high repetition rates in fiber amplifiers is presented. The pulse propagation is modeled by jointly solving the steady-state rate equations and the generalized nonlinear Schrödinger equation, which allows accurate treatment of nonlinear and dispersive effects whilst considering arbitrary spatial and spectral gain dependencies. Comparison of data acquired by using the developed model and experimental results prove to be in good agreement. PMID:27713496

  12. Towards accurate modelling of galaxy clustering on small scales: testing the standard ΛCDM + halo model

    NASA Astrophysics Data System (ADS)

    Sinha, Manodeep; Berlind, Andreas A.; McBride, Cameron K.; Scoccimarro, Roman; Piscionere, Jennifer A.; Wibking, Benjamin D.

    2018-07-01

    Interpreting the small-scale clustering of galaxies with halo models can elucidate the connection between galaxies and dark matter haloes. Unfortunately, the modelling is typically not sufficiently accurate for ruling out models statistically. It is thus difficult to use the information encoded in small scales to test cosmological models or probe subtle features of the galaxy-halo connection. In this paper, we attempt to push halo modelling into the `accurate' regime with a fully numerical mock-based methodology and careful treatment of statistical and systematic errors. With our forward-modelling approach, we can incorporate clustering statistics beyond the traditional two-point statistics. We use this modelling methodology to test the standard Λ cold dark matter (ΛCDM) + halo model against the clustering of Sloan Digital Sky Survey (SDSS) seventh data release (DR7) galaxies. Specifically, we use the projected correlation function, group multiplicity function, and galaxy number density as constraints. We find that while the model fits each statistic separately, it struggles to fit them simultaneously. Adding group statistics leads to a more stringent test of the model and significantly tighter constraints on model parameters. We explore the impact of varying the adopted halo definition and cosmological model and find that changing the cosmology makes a significant difference. The most successful model we tried (Planck cosmology with Mvir haloes) matches the clustering of low-luminosity galaxies, but exhibits a 2.3σ tension with the clustering of luminous galaxies, thus providing evidence that the `standard' halo model needs to be extended. This work opens the door to adding interesting freedom to the halo model and including additional clustering statistics as constraints.

  13. A multiscale red blood cell model with accurate mechanics, rheology, and dynamics.

    PubMed

    Fedosov, Dmitry A; Caswell, Bruce; Karniadakis, George Em

    2010-05-19

    Red blood cells (RBCs) have highly deformable viscoelastic membranes exhibiting complex rheological response and rich hydrodynamic behavior governed by special elastic and bending properties and by the external/internal fluid and membrane viscosities. We present a multiscale RBC model that is able to predict RBC mechanics, rheology, and dynamics in agreement with experiments. Based on an analytic theory, the modeled membrane properties can be uniquely related to the experimentally established RBC macroscopic properties without any adjustment of parameters. The RBC linear and nonlinear elastic deformations match those obtained in optical-tweezers experiments. The rheological properties of the membrane are compared with those obtained in optical magnetic twisting cytometry, membrane thermal fluctuations, and creep followed by cell recovery. The dynamics of RBCs in shear and Poiseuille flows is tested against experiments and theoretical predictions, and the applicability of the latter is discussed. Our findings clearly indicate that a purely elastic model for the membrane cannot accurately represent the RBC's rheological properties and its dynamics, and therefore accurate modeling of a viscoelastic membrane is necessary. Copyright 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  14. The computational modeling of supercritical carbon dioxide flow in solid wood material

    NASA Astrophysics Data System (ADS)

    Gething, Brad Allen

    The use of supercritical carbon dioxide (SC CO2) as a solvent to deliver chemicals to porous media has shown promise in various industries. Recently, efforts by the wood treating industry have been made to use SC CO 2 as a replacement to more traditional methods of chemical preservative delivery. Previous studies have shown that the SC CO2 pressure treatment process is capable of impregnating solid wood materials with chemical preservatives, but concentration gradients of preservative often develop during treatment. Widespread application of the treatment process is unlikely unless the treatment inconsistencies can be improved for greater overall treating homogeneity. The development of a computational flow model to accurately predict the internal pressure of CO2 during treatment is integral to a more consistent treatment process. While similar models that attempt to describe the flow process have been proposed by Ward (1989) and Sahle-Demessie (1994), neither have been evaluated for accuracy. The present study was an evaluation of those models. More specifically, the present study evaluated the performance of a computational flow model, which was based on the viscous flow of compressible CO2 as a single phase through a porous medium at the macroscopic scale. Flow model performance was evaluated through comparisons between predicted pressures that corresponded to internal pressure development measured with inserted sensor probes during treatment of specimens. Pressure measurements were applied through a technique developed by Schneider (2000), which utilizes epoxy-sealed stainless steel tubes that are inserted into the wood as pressure probes. Two different wood species were investigated as treating specimens, Douglas-fir and shortleaf pine. Evaluations of the computational flow model revealed that it is sensitive to input parameters that relate to both processing conditions and material properties, particularly treating temperature and wood permeability

  15. Accurate Energy Consumption Modeling of IEEE 802.15.4e TSCH Using Dual-BandOpenMote Hardware.

    PubMed

    Daneels, Glenn; Municio, Esteban; Van de Velde, Bruno; Ergeerts, Glenn; Weyn, Maarten; Latré, Steven; Famaey, Jeroen

    2018-02-02

    The Time-Slotted Channel Hopping (TSCH) mode of the IEEE 802.15.4e amendment aims to improve reliability and energy efficiency in industrial and other challenging Internet-of-Things (IoT) environments. This paper presents an accurate and up-to-date energy consumption model for devices using this IEEE 802.15.4e TSCH mode. The model identifies all network-related CPU and radio state changes, thus providing a precise representation of the device behavior and an accurate prediction of its energy consumption. Moreover, energy measurements were performed with a dual-band OpenMote device, running the OpenWSN firmware. This allows the model to be used for devices using 2.4 GHz, as well as 868 MHz. Using these measurements, several network simulations were conducted to observe the TSCH energy consumption effects in end-to-end communication for both frequency bands. Experimental verification of the model shows that it accurately models the consumption for all possible packet sizes and that the calculated consumption on average differs less than 3% from the measured consumption. This deviation includes measurement inaccuracies and the variations of the guard time. As such, the proposed model is very suitable for accurate energy consumption modeling of TSCH networks.

  16. Accurate Energy Consumption Modeling of IEEE 802.15.4e TSCH Using Dual-BandOpenMote Hardware

    PubMed Central

    Municio, Esteban; Van de Velde, Bruno; Latré, Steven

    2018-01-01

    The Time-Slotted Channel Hopping (TSCH) mode of the IEEE 802.15.4e amendment aims to improve reliability and energy efficiency in industrial and other challenging Internet-of-Things (IoT) environments. This paper presents an accurate and up-to-date energy consumption model for devices using this IEEE 802.15.4e TSCH mode. The model identifies all network-related CPU and radio state changes, thus providing a precise representation of the device behavior and an accurate prediction of its energy consumption. Moreover, energy measurements were performed with a dual-band OpenMote device, running the OpenWSN firmware. This allows the model to be used for devices using 2.4 GHz, as well as 868 MHz. Using these measurements, several network simulations were conducted to observe the TSCH energy consumption effects in end-to-end communication for both frequency bands. Experimental verification of the model shows that it accurately models the consumption for all possible packet sizes and that the calculated consumption on average differs less than 3% from the measured consumption. This deviation includes measurement inaccuracies and the variations of the guard time. As such, the proposed model is very suitable for accurate energy consumption modeling of TSCH networks. PMID:29393900

  17. Simple Mathematical Models Do Not Accurately Predict Early SIV Dynamics

    PubMed Central

    Noecker, Cecilia; Schaefer, Krista; Zaccheo, Kelly; Yang, Yiding; Day, Judy; Ganusov, Vitaly V.

    2015-01-01

    Upon infection of a new host, human immunodeficiency virus (HIV) replicates in the mucosal tissues and is generally undetectable in circulation for 1–2 weeks post-infection. Several interventions against HIV including vaccines and antiretroviral prophylaxis target virus replication at this earliest stage of infection. Mathematical models have been used to understand how HIV spreads from mucosal tissues systemically and what impact vaccination and/or antiretroviral prophylaxis has on viral eradication. Because predictions of such models have been rarely compared to experimental data, it remains unclear which processes included in these models are critical for predicting early HIV dynamics. Here we modified the “standard” mathematical model of HIV infection to include two populations of infected cells: cells that are actively producing the virus and cells that are transitioning into virus production mode. We evaluated the effects of several poorly known parameters on infection outcomes in this model and compared model predictions to experimental data on infection of non-human primates with variable doses of simian immunodifficiency virus (SIV). First, we found that the mode of virus production by infected cells (budding vs. bursting) has a minimal impact on the early virus dynamics for a wide range of model parameters, as long as the parameters are constrained to provide the observed rate of SIV load increase in the blood of infected animals. Interestingly and in contrast with previous results, we found that the bursting mode of virus production generally results in a higher probability of viral extinction than the budding mode of virus production. Second, this mathematical model was not able to accurately describe the change in experimentally determined probability of host infection with increasing viral doses. Third and finally, the model was also unable to accurately explain the decline in the time to virus detection with increasing viral dose. These results

  18. IVUS-Based Computational Modeling and Planar Biaxial Artery Material Properties for Human Coronary Plaque Vulnerability Assessment

    PubMed Central

    Liu, Haofei; Cai, Mingchao; Yang, Chun; Zheng, Jie; Bach, Richard; Kural, Mehmet H.; Billiar, Kristen L.; Muccigrosso, David; Lu, Dongsi; Tang, Dalin

    2012-01-01

    Image-based computational modeling has been introduced for vulnerable atherosclerotic plaques to identify critical mechanical conditions which may be used for better plaque assessment and rupture predictions. In vivo patient-specific coronary plaque models are lagging due to limitations on non-invasive image resolution, flow data, and vessel material properties. A framework is proposed to combine intravascular ultrasound (IVUS) imaging, biaxial mechanical testing and computational modeling with fluid-structure interactions and anisotropic material properties to acquire better and more complete plaque data and make more accurate plaque vulnerability assessment and predictions. Impact of pre-shrink-stretch process, vessel curvature and high blood pressure on stress, strain, flow velocity and flow maximum principal shear stress was investigated. PMID:22428362

  19. Modeling organohalide perovskites for photovoltaic applications: From materials to interfaces

    NASA Astrophysics Data System (ADS)

    de Angelis, Filippo

    2015-03-01

    The field of hybrid/organic photovoltaics has been revolutionized in 2012 by the first reports of solid-state solar cells based on organohalide perovskites, now topping at 20% efficiency. First-principles modeling has been widely applied to the dye-sensitized solar cells field, and more recently to perovskite-based solar cells. The computational design and screening of new materials has played a major role in advancing the DSCs field. Suitable modeling strategies may also offer a view of the crucial heterointerfaces ruling the device operational mechanism. I will illustrate how simulation tools can be employed in the emerging field of perovskite solar cells. The performance of the proposed simulation toolbox along with the fundamental modeling strategies are presented using selected examples of relevant materials and interfaces. The main issue with hybrid perovskite modeling is to be able to accurately describe their structural, electronic and optical features. These materials show a degree of short range disorder, due to the presence of mobile organic cations embedded within the inorganic matrix, requiring to average their properties over a molecular dynamics trajectory. Due to the presence of heavy atoms (e.g. Sn and Pb) their electronic structure must take into account spin-orbit coupling (SOC) in an effective way, possibly including GW corrections. The proposed SOC-GW method constitutes the basis for tuning the materials electronic and optical properties, rationalizing experimental trends. Modeling charge generation in perovskite-sensitized TiO2 interfaces is then approached based on a SOC-DFT scheme, describing alignment of energy levels in a qualitatively correct fashion. The role of interfacial chemistry on the device performance is finally discussed. The research leading to these results has received funding from the European Union Seventh Framework Programme [FP7/2007 2013] under Grant Agreement No. 604032 of the MESO project.

  20. High Order Accurate Finite Difference Modeling of Seismo-Acoustic Wave Propagation in a Moving Atmosphere and a Heterogeneous Earth Model Coupled Across a Realistic Topography

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

    Petersson, N. Anders; Sjogreen, Bjorn

    Here, we develop a numerical method for simultaneously simulating acoustic waves in a realistic moving atmosphere and seismic waves in a heterogeneous earth model, where the motions are coupled across a realistic topography. We model acoustic wave propagation by solving the linearized Euler equations of compressible fluid mechanics. The seismic waves are modeled by the elastic wave equation in a heterogeneous anisotropic material. The motion is coupled by imposing continuity of normal velocity and normal stresses across the topographic interface. Realistic topography is resolved on a curvilinear grid that follows the interface. The governing equations are discretized using high ordermore » accurate finite difference methods that satisfy the principle of summation by parts. We apply the energy method to derive the discrete interface conditions and to show that the coupled discretization is stable. The implementation is verified by numerical experiments, and we demonstrate a simulation of coupled wave propagation in a windy atmosphere and a realistic earth model with non-planar topography.« less

  1. High Order Accurate Finite Difference Modeling of Seismo-Acoustic Wave Propagation in a Moving Atmosphere and a Heterogeneous Earth Model Coupled Across a Realistic Topography

    DOE PAGES

    Petersson, N. Anders; Sjogreen, Bjorn

    2017-04-18

    Here, we develop a numerical method for simultaneously simulating acoustic waves in a realistic moving atmosphere and seismic waves in a heterogeneous earth model, where the motions are coupled across a realistic topography. We model acoustic wave propagation by solving the linearized Euler equations of compressible fluid mechanics. The seismic waves are modeled by the elastic wave equation in a heterogeneous anisotropic material. The motion is coupled by imposing continuity of normal velocity and normal stresses across the topographic interface. Realistic topography is resolved on a curvilinear grid that follows the interface. The governing equations are discretized using high ordermore » accurate finite difference methods that satisfy the principle of summation by parts. We apply the energy method to derive the discrete interface conditions and to show that the coupled discretization is stable. The implementation is verified by numerical experiments, and we demonstrate a simulation of coupled wave propagation in a windy atmosphere and a realistic earth model with non-planar topography.« less

  2. Effects of Material Degradation on the Structural Integrity of Composite Materials: Experimental Investigation and Modeling of High Temperature Degradation Mechanisms

    NASA Technical Reports Server (NTRS)

    Cunningham, Ronan A.; McManus, Hugh L.

    1996-01-01

    It has previously been demonstrated that simple coupled reaction-diffusion models can approximate the aging behavior of PMR-15 resin subjected to different oxidative environments. Based on empirically observed phenomena, a model coupling chemical reactions, both thermal and oxidative, with diffusion of oxygen into the material bulk should allow simulation of the aging process. Through preliminary modeling techniques such as this it has become apparent that accurate analytical models cannot be created until the phenomena which cause the aging of these materials are quantified. An experimental program is currently underway to quantify all of the reaction/diffusion related mechanisms involved. The following contains a summary of the experimental data which has been collected through thermogravimetric analyses of neat PMR-15 resin, along with analytical predictions from models based on the empirical data. Thermogravimetric analyses were carried out in a number of different environments - nitrogen, air and oxygen. The nitrogen provides data for the purely thermal degradation mechanisms while those in air provide data for the coupled oxidative-thermal process. The intent here is to effectively subtract the nitrogen atmosphere data (assumed to represent only thermal reactions) from the air and oxygen atmosphere data to back-figure the purely oxidative reactions. Once purely oxidative (concentration dependent) reactions have been quantified it should then be possible to quantify the diffusion of oxygen into the material bulk.

  3. Accurate oscillator strengths for ultraviolet lines of Ar I - Implications for interstellar material

    NASA Technical Reports Server (NTRS)

    Federman, S. R.; Beideck, D. J.; Schectman, R. M.; York, D. G.

    1992-01-01

    Analysis of absorption from interstellar Ar I in lightly reddened lines of sight provides information on the warm and hot components of the interstellar medium near the sun. The details of the analysis are limited by the quality of the atomic data. Accurate oscillator strengths for the Ar I lines at 1048 and 1067 A and the astrophysical implications are presented. From lifetimes measured with beam-foil spectroscopy, an f-value for 1048 A of 0.257 +/- 0.013 is obtained. Through the use of a semiempirical formalism for treating singlet-triplet mixing, an oscillator strength of 0.064 +/- 0.003 is derived for 1067 A. Because of the accuracy of the results, the conclusions of York and colleagues from spectra taken with the Copernicus satellite are strengthened. In particular, for interstellar gas in the solar neighborhood, argon has a solar abundance, and the warm, neutral material is not pervasive.

  4. EPR-based material modelling of soils

    NASA Astrophysics Data System (ADS)

    Faramarzi, Asaad; Alani, Amir M.

    2013-04-01

    In the past few decades, as a result of the rapid developments in computational software and hardware, alternative computer aided pattern recognition approaches have been introduced to modelling many engineering problems, including constitutive modelling of materials. The main idea behind pattern recognition systems is that they learn adaptively from experience and extract various discriminants, each appropriate for its purpose. In this work an approach is presented for developing material models for soils based on evolutionary polynomial regression (EPR). EPR is a recently developed hybrid data mining technique that searches for structured mathematical equations (representing the behaviour of a system) using genetic algorithm and the least squares method. Stress-strain data from triaxial tests are used to train and develop EPR-based material models for soil. The developed models are compared with some of the well-known conventional material models and it is shown that EPR-based models can provide a better prediction for the behaviour of soils. The main benefits of using EPR-based material models are that it provides a unified approach to constitutive modelling of all materials (i.e., all aspects of material behaviour can be implemented within a unified environment of an EPR model); it does not require any arbitrary choice of constitutive (mathematical) models. In EPR-based material models there are no material parameters to be identified. As the model is trained directly from experimental data therefore, EPR-based material models are the shortest route from experimental research (data) to numerical modelling. Another advantage of EPR-based constitutive model is that as more experimental data become available, the quality of the EPR prediction can be improved by learning from the additional data, and therefore, the EPR model can become more effective and robust. The developed EPR-based material models can be incorporated in finite element (FE) analysis.

  5. Numerically accurate computational techniques for optimal estimator analyses of multi-parameter models

    NASA Astrophysics Data System (ADS)

    Berger, Lukas; Kleinheinz, Konstantin; Attili, Antonio; Bisetti, Fabrizio; Pitsch, Heinz; Mueller, Michael E.

    2018-05-01

    Modelling unclosed terms in partial differential equations typically involves two steps: First, a set of known quantities needs to be specified as input parameters for a model, and second, a specific functional form needs to be defined to model the unclosed terms by the input parameters. Both steps involve a certain modelling error, with the former known as the irreducible error and the latter referred to as the functional error. Typically, only the total modelling error, which is the sum of functional and irreducible error, is assessed, but the concept of the optimal estimator enables the separate analysis of the total and the irreducible errors, yielding a systematic modelling error decomposition. In this work, attention is paid to the techniques themselves required for the practical computation of irreducible errors. Typically, histograms are used for optimal estimator analyses, but this technique is found to add a non-negligible spurious contribution to the irreducible error if models with multiple input parameters are assessed. Thus, the error decomposition of an optimal estimator analysis becomes inaccurate, and misleading conclusions concerning modelling errors may be drawn. In this work, numerically accurate techniques for optimal estimator analyses are identified and a suitable evaluation of irreducible errors is presented. Four different computational techniques are considered: a histogram technique, artificial neural networks, multivariate adaptive regression splines, and an additive model based on a kernel method. For multiple input parameter models, only artificial neural networks and multivariate adaptive regression splines are found to yield satisfactorily accurate results. Beyond a certain number of input parameters, the assessment of models in an optimal estimator analysis even becomes practically infeasible if histograms are used. The optimal estimator analysis in this paper is applied to modelling the filtered soot intermittency in large eddy

  6. Accurate and scalable social recommendation using mixed-membership stochastic block models.

    PubMed

    Godoy-Lorite, Antonia; Guimerà, Roger; Moore, Cristopher; Sales-Pardo, Marta

    2016-12-13

    With increasing amounts of information available, modeling and predicting user preferences-for books or articles, for example-are becoming more important. We present a collaborative filtering model, with an associated scalable algorithm, that makes accurate predictions of users' ratings. Like previous approaches, we assume that there are groups of users and of items and that the rating a user gives an item is determined by their respective group memberships. However, we allow each user and each item to belong simultaneously to mixtures of different groups and, unlike many popular approaches such as matrix factorization, we do not assume that users in each group prefer a single group of items. In particular, we do not assume that ratings depend linearly on a measure of similarity, but allow probability distributions of ratings to depend freely on the user's and item's groups. The resulting overlapping groups and predicted ratings can be inferred with an expectation-maximization algorithm whose running time scales linearly with the number of observed ratings. Our approach enables us to predict user preferences in large datasets and is considerably more accurate than the current algorithms for such large datasets.

  7. Accurate and scalable social recommendation using mixed-membership stochastic block models

    PubMed Central

    Godoy-Lorite, Antonia; Moore, Cristopher

    2016-01-01

    With increasing amounts of information available, modeling and predicting user preferences—for books or articles, for example—are becoming more important. We present a collaborative filtering model, with an associated scalable algorithm, that makes accurate predictions of users’ ratings. Like previous approaches, we assume that there are groups of users and of items and that the rating a user gives an item is determined by their respective group memberships. However, we allow each user and each item to belong simultaneously to mixtures of different groups and, unlike many popular approaches such as matrix factorization, we do not assume that users in each group prefer a single group of items. In particular, we do not assume that ratings depend linearly on a measure of similarity, but allow probability distributions of ratings to depend freely on the user’s and item’s groups. The resulting overlapping groups and predicted ratings can be inferred with an expectation-maximization algorithm whose running time scales linearly with the number of observed ratings. Our approach enables us to predict user preferences in large datasets and is considerably more accurate than the current algorithms for such large datasets. PMID:27911773

  8. Issues associated with the use of Yoshida nonlinear isotropic/kinematic hardening material model in Advanced High Strength Steels

    NASA Astrophysics Data System (ADS)

    Shi, Ming F.; Zhang, Li; Zhu, Xinhai

    2016-08-01

    The Yoshida nonlinear isotropic/kinematic hardening material model is often selected in forming simulations where an accurate springback prediction is required. Many successful application cases in the industrial scale automotive components using advanced high strength steels (AHSS) have been reported to give better springback predictions. Several issues have been raised recently in the use of the model for higher strength AHSS including the use of two C vs. one C material parameters in the Armstrong and Frederick model (AF model), the original Yoshida model vs. Original Yoshida model with modified hardening law, and constant Young's Modulus vs. decayed Young's Modulus as a function of plastic strain. In this paper, an industrial scale automotive component using 980 MPa strength materials is selected to study the effect of two C and one C material parameters in the AF model on both forming and springback prediction using the Yoshida model with and without the modified hardening law. The effect of decayed Young's Modulus on the springback prediction for AHSS is also evaluated. In addition, the limitations of the material parameters determined from tension and compression tests without multiple cycle tests are also discussed for components undergoing several bending and unbending deformations.

  9. 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.

  10. Dynamic sensing model for accurate delectability of environmental phenomena using event wireless sensor network

    NASA Astrophysics Data System (ADS)

    Missif, Lial Raja; Kadhum, Mohammad M.

    2017-09-01

    Wireless Sensor Network (WSN) has been widely used for monitoring where sensors are deployed to operate independently to sense abnormal phenomena. Most of the proposed environmental monitoring systems are designed based on a predetermined sensing range which does not reflect the sensor reliability, event characteristics, and the environment conditions. Measuring of the capability of a sensor node to accurately detect an event within a sensing field is of great important for monitoring applications. This paper presents an efficient mechanism for even detection based on probabilistic sensing model. Different models have been presented theoretically in this paper to examine their adaptability and applicability to the real environment applications. The numerical results of the experimental evaluation have showed that the probabilistic sensing model provides accurate observation and delectability of an event, and it can be utilized for different environment scenarios.

  11. Validation of Material Models For Automotive Carbon Fiber Composite Structures Via Physical And Crash Testing (VMM Composites Project)

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

    Coppola, Anthony; Faruque, Omar; Truskin, James F

    As automotive fuel economy requirements increase, the push for reducing overall vehicle weight will likely include the consideration of materials that have not previously been part of mainstream vehicle design and manufacturing, including carbon fiber composites. Vehicle manufacturers currently rely on computer-aided engineering (CAE) methods as part of the design and development process, so going forward, the ability to accurately and predictably model carbon fiber composites will be necessary. If composites are to be used for structural components, this need applies to both, crash and quasi-static modeling. This final report covers the results of a five-year, $6.89M, 50% cost-shared researchmore » project between Department of Energy (DOE) and the US Advanced Materials Partnership (USAMP) under Cooperative Agreement DE-EE-0005661 known as “Validation of Material Models for Automotive Carbon Fiber Composite Structures Via Physical and Crash Testing (VMM).” The objective of the VMM Composites Project was to validate and assess the ability of physics-based material models to predict crash performance of automotive primary load-carrying carbon fiber composite structures. Simulation material models that were evaluated included micro-mechanics based meso-scale models developed by the University of Michigan (UM) and micro-plane models by Northwestern University (NWU) under previous collaborations with the DOE and Automotive Composites Consortium/USAMP, as well as five commercial crash codes: LS-DYNA, RADIOSS, VPS/PAM-CRASH, Abaqus, and GENOA-MCQ. CAE predictions obtained from seven organizations were compared with experimental results from quasi-static testing and dynamic crash testing of a thermoset carbon fiber composite front-bumper and crush-can (FBCC) system gathered under multiple loading conditions. This FBCC design was developed to demonstrate progressive crush, virtual simulation, tooling, fabrication, assembly, non-destructive evaluation and crash

  12. 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.

  13. Design-based modeling of magnetically actuated soft diaphragm materials

    NASA Astrophysics Data System (ADS)

    Jayaneththi, V. R.; Aw, K. C.; McDaid, A. J.

    2018-04-01

    Magnetic polymer composites (MPC) have shown promise for emerging biomedical applications such as lab-on-a-chip and implantable drug delivery. These soft material actuators are capable of fast response, large deformation and wireless actuation. Existing MPC modeling approaches are computationally expensive and unsuitable for rapid design prototyping and real-time control applications. This paper proposes a macro-scale 1-DOF model capable of predicting force and displacement of an MPC diaphragm actuator. Model validation confirmed both blocked force and displacement can be accurately predicted in a variety of working conditions i.e. different magnetic field strengths, static/dynamic fields, and gap distances. The contribution of this work includes a comprehensive experimental investigation of a macro-scale diaphragm actuator; the derivation and validation of a new phenomenological model to describe MPC actuation; and insights into the proposed model’s design-based functionality i.e. scalability and generalizability in terms of magnetic filler concentration and diaphragm diameter. Due to the lumped element modeling approach, the proposed model can also be adapted to alternative actuator configurations, and thus presents a useful tool for design, control and simulation of novel MPC applications.

  14. Getting a Picture that Is Both Accurate and Stable: Situation Models and Epistemic Validation

    ERIC Educational Resources Information Center

    Schroeder, Sascha; Richter, Tobias; Hoever, Inga

    2008-01-01

    Text comprehension entails the construction of a situation model that prepares individuals for situated action. In order to meet this function, situation model representations are required to be both accurate and stable. We propose a framework according to which comprehenders rely on epistemic validation to prevent inaccurate information from…

  15. Accurate Treatment of Collision and Water-Delivery in Models of Terrestrial Planet Formation

    NASA Astrophysics Data System (ADS)

    Haghighipour, N.; Maindl, T. I.; Schaefer, C. M.; Wandel, O.

    2017-08-01

    We have developed a comprehensive approach in simulating collisions and growth of embryos to terrestrial planets where we use a combination of SPH and N-body codes to model collisions and the transfer of water and chemical compounds accurately.

  16. Waste-efficient materials procurement for construction projects: A structural equation modelling of critical success factors.

    PubMed

    Ajayi, Saheed O; Oyedele, Lukumon O

    2018-05-01

    Albeit the understanding that construction waste is caused by activities ranging from all stages of project delivery process, research efforts have been concentrated on design and construction stages, while the possibility of reducing waste through materials procurement process is widely neglected. This study aims at exploring and confirming strategies for achieving waste-efficient materials procurement in construction activities. The study employs sequential exploratory mixed method approach as its methodological framework, using focus group discussion, statistical analysis and structural equation modelling. The study suggests that for materials procurement to enhance waste minimisation in construction projects, the procurement process would be characterised by four features. These include suppliers' commitment to low waste measures, low waste purchase management, effective materials delivery management and waste-efficient Bill of Quantity, all of which have significant impacts on waste minimisation. This implies that commitment of materials suppliers to such measures as take back scheme and flexibility in supplying small materials quantity, among others, are expected of materials procurement. While low waste purchase management stipulates the need for such measures as reduced packaging and consideration of pre-assembled/pre-cut materials, efficient delivery management entails effective delivery and storage system as well as adequate protection of materials during the delivery process, among others. Waste-efficient specification and bill of quantity, on the other hand, requires accurate materials take-off and ordering of materials based on accurately prepared design documents and bill of quantity. Findings of this study could assist in understanding a set of measures that should be taken during materials procurement process, thereby corroborating waste management practices at other stages of project delivery process. Copyright © 2018. Published by Elsevier Ltd.

  17. Quantagenetics® analysis of laser-induced breakdown spectroscopic data: Rapid and accurate authentication of materials

    NASA Astrophysics Data System (ADS)

    McManus, Catherine E.; Dowe, James; McMillan, Nancy J.

    2018-07-01

    Many industrial and commercial issues involve authentication of such matters as the manufacturer or geographic source of a material, and quality control of materials, determining whether specific treatments have been properly applied, or if a material is authentic or fraudulent. Often, multiple analytical techniques and tests are used, resulting in expensive and time-consuming testing procedures. Laser-Induced Breakdown Spectroscopy (LIBS) is a rapid laser ablation spectroscopic analytical method. Each LIBS spectrum contains information about the concentration of every element, some isotopic ratios, and the molecular structure of the material, making it a unique and comprehensive signature of the material. Quantagenetics® is a multivariate statistical method based on Bayesian statistics that uses the Euclidian distance between LIBS spectra of materials to classify materials (US Patents 9,063,085 and 8,699,022). The fundamental idea behind Quantagenetics® is that LIBS spectra contain sufficient information to determine the origin and history of materials. This study presents two case studies that illustrate the method. LIBS spectra from 510 Colombian emeralds from 18 mines were classified by mine. Overall, 99.4% of the spectra were correctly classified; the success rate for individual mines ranges from 98.2% to 100%. Some of the mines are separated by distances as little as 200 m, indicating that the method uses the slight but consistent differences in composition to identify the mine of origin accurately. The second study used bars of 17-4 stainless steel from three manufacturers. Each of the three bars was cut into 90 coupons; 30 of each bar received no further treatment, another 30 from each bar received one tempering and hardening treatment, and the final 30 coupons from each bar received a different heat treatment. Using LIBS spectra taken from the coupons, the Quantagenetics® method classified the 270 coupons both by manufacturer (composition) and heat

  18. Obtaining Accurate Probabilities Using Classifier Calibration

    ERIC Educational Resources Information Center

    Pakdaman Naeini, Mahdi

    2016-01-01

    Learning probabilistic classification and prediction models that generate accurate probabilities is essential in many prediction and decision-making tasks in machine learning and data mining. One way to achieve this goal is to post-process the output of classification models to obtain more accurate probabilities. These post-processing methods are…

  19. PconsD: ultra rapid, accurate model quality assessment for protein structure prediction.

    PubMed

    Skwark, Marcin J; Elofsson, Arne

    2013-07-15

    Clustering methods are often needed for accurately assessing the quality of modeled protein structures. Recent blind evaluation of quality assessment methods in CASP10 showed that there is little difference between many different methods as far as ranking models and selecting best model are concerned. When comparing many models, the computational cost of the model comparison can become significant. Here, we present PconsD, a fast, stream-computing method for distance-driven model quality assessment that runs on consumer hardware. PconsD is at least one order of magnitude faster than other methods of comparable accuracy. The source code for PconsD is freely available at http://d.pcons.net/. Supplementary benchmarking data are also available there. arne@bioinfo.se Supplementary data are available at Bioinformatics online.

  20. Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers

    NASA Astrophysics Data System (ADS)

    Afzal, Mohammad Atif Faiz; Cheng, Chong; Hachmann, Johannes

    2018-06-01

    Organic materials with a high index of refraction (RI) are attracting considerable interest due to their potential application in optic and optoelectronic devices. However, most of these applications require an RI value of 1.7 or larger, while typical carbon-based polymers only exhibit values in the range of 1.3-1.5. This paper introduces an efficient computational protocol for the accurate prediction of RI values in polymers to facilitate in silico studies that can guide the discovery and design of next-generation high-RI materials. Our protocol is based on the Lorentz-Lorenz equation and is parametrized by the polarizability and number density values of a given candidate compound. In the proposed scheme, we compute the former using first-principles electronic structure theory and the latter using an approximation based on van der Waals volumes. The critical parameter in the number density approximation is the packing fraction of the bulk polymer, for which we have devised a machine learning model. We demonstrate the performance of the proposed RI protocol by testing its predictions against the experimentally known RI values of 112 optical polymers. Our approach to combine first-principles and data modeling emerges as both a successful and a highly economical path to determining the RI values for a wide range of organic polymers.

  1. Material-Model-Based Determination of the Shock-Hugoniot Relations in Nanosegregated Polyurea

    NASA Astrophysics Data System (ADS)

    Grujicic, Mica; Snipes, J. S.; Galgalikar, R.; Ramaswami, S.

    2014-02-01

    Previous experimental investigations reported in the open literature have indicated that applying polyurea external coatings and/or internal linings can substantially improve ballistic penetration resistance and blast survivability of buildings, vehicles, and laboratory/field test-plates, as well as the blast-mitigation capacity of combat helmets. The protective role of polyurea coatings/linings has been linked to polyurea microstructure, which consists of discrete hard-domains distributed randomly within a compliant/soft matrix. When this protective role is investigated computationally, the availability of reliable, high-fidelity constitutive models for polyurea is vitally important. In the present work, a comprehensive overview and a critical assessment of a polyurea material constitutive model, recently proposed by Shim and Mohr (Int J Plast 27:868-886, 2011), are carried out. The review revealed that this model can accurately account for the experimentally measured uniaxial-stress versus strain data obtained under monotonic and multistep compressive loading/unloading conditions, as well as under stress relaxation conditions. On the other hand, by combining analytical and finite-element procedures with the material model in order to define the basic shock-Hugoniot relations for this material, it was found that the computed shock-Hugoniot relations differ significantly from their experimental counterparts. Potential reasons for the disagreement between the computed and experimental shock-Hugoniot relations are identified.

  2. Accurately modeling Gaussian beam propagation in the context of Monte Carlo techniques

    NASA Astrophysics Data System (ADS)

    Hokr, Brett H.; Winblad, Aidan; Bixler, Joel N.; Elpers, Gabriel; Zollars, Byron; Scully, Marlan O.; Yakovlev, Vladislav V.; Thomas, Robert J.

    2016-03-01

    Monte Carlo simulations are widely considered to be the gold standard for studying the propagation of light in turbid media. However, traditional Monte Carlo methods fail to account for diffraction because they treat light as a particle. This results in converging beams focusing to a point instead of a diffraction limited spot, greatly effecting the accuracy of Monte Carlo simulations near the focal plane. Here, we present a technique capable of simulating a focusing beam in accordance to the rules of Gaussian optics, resulting in a diffraction limited focal spot. This technique can be easily implemented into any traditional Monte Carlo simulation allowing existing models to be converted to include accurate focusing geometries with minimal effort. We will present results for a focusing beam in a layered tissue model, demonstrating that for different scenarios the region of highest intensity, thus the greatest heating, can change from the surface to the focus. The ability to simulate accurate focusing geometries will greatly enhance the usefulness of Monte Carlo for countless applications, including studying laser tissue interactions in medical applications and light propagation through turbid media.

  3. Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids

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

    Dunn, Nicholas J. H.; Noid, W. G., E-mail: wnoid@chem.psu.edu

    2015-12-28

    The present work investigates the capability of bottom-up coarse-graining (CG) methods for accurately modeling both structural and thermodynamic properties of all-atom (AA) models for molecular liquids. In particular, we consider 1, 2, and 3-site CG models for heptane, as well as 1 and 3-site CG models for toluene. For each model, we employ the multiscale coarse-graining method to determine interaction potentials that optimally approximate the configuration dependence of the many-body potential of mean force (PMF). We employ a previously developed “pressure-matching” variational principle to determine a volume-dependent contribution to the potential, U{sub V}(V), that approximates the volume-dependence of the PMF.more » We demonstrate that the resulting CG models describe AA density fluctuations with qualitative, but not quantitative, accuracy. Accordingly, we develop a self-consistent approach for further optimizing U{sub V}, such that the CG models accurately reproduce the equilibrium density, compressibility, and average pressure of the AA models, although the CG models still significantly underestimate the atomic pressure fluctuations. Additionally, by comparing this array of models that accurately describe the structure and thermodynamic pressure of heptane and toluene at a range of different resolutions, we investigate the impact of bottom-up coarse-graining upon thermodynamic properties. In particular, we demonstrate that U{sub V} accounts for the reduced cohesion in the CG models. Finally, we observe that bottom-up coarse-graining introduces subtle correlations between the resolution, the cohesive energy density, and the “simplicity” of the model.« less

  4. Bayesian parameter estimation of a k-ε model for accurate jet-in-crossflow simulations

    DOE PAGES

    Ray, Jaideep; Lefantzi, Sophia; Arunajatesan, Srinivasan; ...

    2016-05-31

    Reynolds-averaged Navier–Stokes models are not very accurate for high-Reynolds-number compressible jet-in-crossflow interactions. The inaccuracy arises from the use of inappropriate model parameters and model-form errors in the Reynolds-averaged Navier–Stokes model. In this study, the hypothesis is pursued that Reynolds-averaged Navier–Stokes predictions can be significantly improved by using parameters inferred from experimental measurements of a supersonic jet interacting with a transonic crossflow.

  5. An Accurate and Computationally Efficient Model for Membrane-Type Circular-Symmetric Micro-Hotplates

    PubMed Central

    Khan, Usman; Falconi, Christian

    2014-01-01

    Ideally, the design of high-performance micro-hotplates would require a large number of simulations because of the existence of many important design parameters as well as the possibly crucial effects of both spread and drift. However, the computational cost of FEM simulations, which are the only available tool for accurately predicting the temperature in micro-hotplates, is very high. As a result, micro-hotplate designers generally have no effective simulation-tools for the optimization. In order to circumvent these issues, here, we propose a model for practical circular-symmetric micro-hot-plates which takes advantage of modified Bessel functions, computationally efficient matrix-approach for considering the relevant boundary conditions, Taylor linearization for modeling the Joule heating and radiation losses, and external-region-segmentation strategy in order to accurately take into account radiation losses in the entire micro-hotplate. The proposed model is almost as accurate as FEM simulations and two to three orders of magnitude more computationally efficient (e.g., 45 s versus more than 8 h). The residual errors, which are mainly associated to the undesired heating in the electrical contacts, are small (e.g., few degrees Celsius for an 800 °C operating temperature) and, for important analyses, almost constant. Therefore, we also introduce a computationally-easy single-FEM-compensation strategy in order to reduce the residual errors to about 1 °C. As illustrative examples of the power of our approach, we report the systematic investigation of a spread in the membrane thermal conductivity and of combined variations of both ambient and bulk temperatures. Our model enables a much faster characterization of micro-hotplates and, thus, a much more effective optimization prior to fabrication. PMID:24763214

  6. Accurate modeling of defects in graphene transport calculations

    NASA Astrophysics Data System (ADS)

    Linhart, Lukas; Burgdörfer, Joachim; Libisch, Florian

    2018-01-01

    We present an approach for embedding defect structures modeled by density functional theory into large-scale tight-binding simulations. We extract local tight-binding parameters for the vicinity of the defect site using Wannier functions. In the transition region between the bulk lattice and the defect the tight-binding parameters are continuously adjusted to approach the bulk limit far away from the defect. This embedding approach allows for an accurate high-level treatment of the defect orbitals using as many as ten nearest neighbors while keeping a small number of nearest neighbors in the bulk to render the overall computational cost reasonable. As an example of our approach, we consider an extended graphene lattice decorated with Stone-Wales defects, flower defects, double vacancies, or silicon substitutes. We predict distinct scattering patterns mirroring the defect symmetries and magnitude that should be experimentally accessible.

  7. Accurate Modelling of Surface Currents and Internal Tides in a Semi-enclosed Coastal Sea

    NASA Astrophysics Data System (ADS)

    Allen, S. E.; Soontiens, N. K.; Dunn, M. B. H.; Liu, J.; Olson, E.; Halverson, M. J.; Pawlowicz, R.

    2016-02-01

    The Strait of Georgia is a deep (400 m), strongly stratified, semi-enclosed coastal sea on the west coast of North America. We have configured a baroclinic model of the Strait of Georgia and surrounding coastal waters using the NEMO ocean community model. We run daily nowcasts and forecasts and publish our sea-surface results (including storm surge warnings) to the web (salishsea.eos.ubc.ca/storm-surge). Tides in the Strait of Georgia are mixed and large. The baroclinic model and previous barotropic models accurately represent tidal sea-level variations and depth mean currents. The baroclinic model reproduces accurately the diurnal but not the semi-diurnal baroclinic tidal currents. In the Southern Strait of Georgia, strong internal tidal currents at the semi-diurnal frequency are observed. Strong semi-diurnal tides are also produced in the model, but are almost 180 degrees out of phase with the observations. In the model, in the surface, the barotropic and baroclinic tides reinforce, whereas the observations show that at the surface the baroclinic tides oppose the barotropic. As such the surface currents are very poorly modelled. Here we will present evidence of the internal tidal field from observations. We will discuss the generation regions of the tides, the necessary modifications to the model required to correct the phase, the resulting baroclinic tides and the improvements in the surface currents.

  8. Accurate SHAPE-directed RNA secondary structure modeling, including pseudoknots.

    PubMed

    Hajdin, Christine E; Bellaousov, Stanislav; Huggins, Wayne; Leonard, Christopher W; Mathews, David H; Weeks, Kevin M

    2013-04-02

    A pseudoknot forms in an RNA when nucleotides in a loop pair with a region outside the helices that close the loop. Pseudoknots occur relatively rarely in RNA but are highly overrepresented in functionally critical motifs in large catalytic RNAs, in riboswitches, and in regulatory elements of viruses. Pseudoknots are usually excluded from RNA structure prediction algorithms. When included, these pairings are difficult to model accurately, especially in large RNAs, because allowing this structure dramatically increases the number of possible incorrect folds and because it is difficult to search the fold space for an optimal structure. We have developed a concise secondary structure modeling approach that combines SHAPE (selective 2'-hydroxyl acylation analyzed by primer extension) experimental chemical probing information and a simple, but robust, energy model for the entropic cost of single pseudoknot formation. Structures are predicted with iterative refinement, using a dynamic programming algorithm. This melded experimental and thermodynamic energy function predicted the secondary structures and the pseudoknots for a set of 21 challenging RNAs of known structure ranging in size from 34 to 530 nt. On average, 93% of known base pairs were predicted, and all pseudoknots in well-folded RNAs were identified.

  9. Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions

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

    D’Adamo, Giuseppe, E-mail: giuseppe.dadamo@sissa.it; Pelissetto, Andrea, E-mail: andrea.pelissetto@roma1.infn.it; Pierleoni, Carlo, E-mail: carlo.pierleoni@aquila.infn.it

    2014-12-28

    A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach, groups of monomers are mapped onto a single pseudoatom (a blob) and the effective blob-blob interactions are obtained by requiring the model to reproduce some large-scale structural properties in the zero-density limit. We show that an accurate parametrization of the polymer-colloid interactions is obtained by simply introducing pair potentials between blobs and colloids. For the coarse-grained (CG) model in which polymers are modelled as four-blob chains (tetramers), the pair potentials are determined by means of the iterative Boltzmannmore » inversion scheme, taking full-monomer (FM) pair correlation functions at zero-density as targets. For a larger number n of blobs, pair potentials are determined by using a simple transferability assumption based on the polymer self-similarity. We validate the model by comparing its predictions with full-monomer results for the interfacial properties of polymer solutions in the presence of a single colloid and for thermodynamic and structural properties in the homogeneous phase at finite polymer and colloid density. The tetramer model is quite accurate for q ≲ 1 (q=R{sup ^}{sub g}/R{sub c}, where R{sup ^}{sub g} is the zero-density polymer radius of gyration and R{sub c} is the colloid radius) and reasonably good also for q = 2. For q = 2, an accurate coarse-grained description is obtained by using the n = 10 blob model. We also compare our results with those obtained by using single-blob models with state-dependent potentials.« less

  10. Statistical iterative material image reconstruction for spectral CT using a semi-empirical forward model

    NASA Astrophysics Data System (ADS)

    Mechlem, Korbinian; Ehn, Sebastian; Sellerer, Thorsten; Pfeiffer, Franz; Noël, Peter B.

    2017-03-01

    In spectral computed tomography (spectral CT), the additional information about the energy dependence of attenuation coefficients can be exploited to generate material selective images. These images have found applications in various areas such as artifact reduction, quantitative imaging or clinical diagnosis. However, significant noise amplification on material decomposed images remains a fundamental problem of spectral CT. Most spectral CT algorithms separate the process of material decomposition and image reconstruction. Separating these steps is suboptimal because the full statistical information contained in the spectral tomographic measurements cannot be exploited. Statistical iterative reconstruction (SIR) techniques provide an alternative, mathematically elegant approach to obtaining material selective images with improved tradeoffs between noise and resolution. Furthermore, image reconstruction and material decomposition can be performed jointly. This is accomplished by a forward model which directly connects the (expected) spectral projection measurements and the material selective images. To obtain this forward model, detailed knowledge of the different photon energy spectra and the detector response was assumed in previous work. However, accurately determining the spectrum is often difficult in practice. In this work, a new algorithm for statistical iterative material decomposition is presented. It uses a semi-empirical forward model which relies on simple calibration measurements. Furthermore, an efficient optimization algorithm based on separable surrogate functions is employed. This partially negates one of the major shortcomings of SIR, namely high computational cost and long reconstruction times. Numerical simulations and real experiments show strongly improved image quality and reduced statistical bias compared to projection-based material decomposition.

  11. Development of an Anatomically Accurate Finite Element Human Ocular Globe Model for Blast-Related Fluid-Structure Interaction Studies

    DTIC Science & Technology

    2017-02-01

    ARL-TR-7945 ● FEB 2017 US Army Research Laboratory Development of an Anatomically Accurate Finite Element Human Ocular Globe...ARL-TR-7945 ● FEB 2017 US Army Research Laboratory Development of an Anatomically Accurate Finite Element Human Ocular Globe Model... Finite Element Human Ocular Globe Model for Blast-Related Fluid-Structure Interaction Studies 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM

  12. Comparison of 5 types of interocclusal recording materials on the accuracy of articulation of digital models.

    PubMed

    Sweeney, Sunya; Smith, Derek K; Messersmith, Marion

    2015-08-01

    One method of articulating digital models is to use a digitized interocclusal record. However, the accuracy of different interocclusal record materials to articulate digital models has yet to be evaluated. A plastic typodont was modified with reference points for interarch measurements and articulated in maximum intercuspal position on a semiadjustable hinge articulator. Twenty-five interocclusal records of each of the 5 experimental materials (Regisil Rigid, Dentsply, York, Pa; Futar Scan, Kettenbach, Huntington Beach, Calif; Byte Right, Motion View Software, Chattanooga, Tenn; Aluwax, Aluwax Dental Products, Allendale, Mich; and Beauty Pink wax, Miltex, York, Pa) were made on the mounted typodont and digitized using an Ortho Insight 3D laser surface scanner (Motion View Software). Motion View Software was used to articulate the digital models by matching points from the models to the digitized interocclusal records. The distances between corresponding interarch markers were measured and compared with the measurements taken on the physical typodont (gold standard). Polyvinyl siloxane materials were significantly more likely to lead to successful articulation than were the other interocclusal record materials. Statistical analysis showed a significant effect of the bite registration material on the probability of success of the articulation (P <0.005). Polyvinyl siloxane is a more accurate interocclusal recording material when articulating digital models according to the process described in this study. Using a bite registration to articulate digital models should be considered the first step in the articulation process, with a likely residual need to manipulate the models manually. Copyright © 2015 American Association of Orthodontists. Published by Elsevier Inc. All rights reserved.

  13. Accurate, efficient, and (iso)geometrically flexible collocation methods for phase-field models

    NASA Astrophysics Data System (ADS)

    Gomez, Hector; Reali, Alessandro; Sangalli, Giancarlo

    2014-04-01

    We propose new collocation methods for phase-field models. Our algorithms are based on isogeometric analysis, a new technology that makes use of functions from computational geometry, such as, for example, Non-Uniform Rational B-Splines (NURBS). NURBS exhibit excellent approximability and controllable global smoothness, and can represent exactly most geometries encapsulated in Computer Aided Design (CAD) models. These attributes permitted us to derive accurate, efficient, and geometrically flexible collocation methods for phase-field models. The performance of our method is demonstrated by several numerical examples of phase separation modeled by the Cahn-Hilliard equation. We feel that our method successfully combines the geometrical flexibility of finite elements with the accuracy and simplicity of pseudo-spectral collocation methods, and is a viable alternative to classical collocation methods.

  14. 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

  15. 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.

  16. A strategy to apply machine learning to small datasets in materials science

    NASA Astrophysics Data System (ADS)

    Zhang, Ying; Ling, Chen

    2018-12-01

    There is growing interest in applying machine learning techniques in the research of materials science. However, although it is recognized that materials datasets are typically smaller and sometimes more diverse compared to other fields, the influence of availability of materials data on training machine learning models has not yet been studied, which prevents the possibility to establish accurate predictive rules using small materials datasets. Here we analyzed the fundamental interplay between the availability of materials data and the predictive capability of machine learning models. Instead of affecting the model precision directly, the effect of data size is mediated by the degree of freedom (DoF) of model, resulting in the phenomenon of association between precision and DoF. The appearance of precision-DoF association signals the issue of underfitting and is characterized by large bias of prediction, which consequently restricts the accurate prediction in unknown domains. We proposed to incorporate the crude estimation of property in the feature space to establish ML models using small sized materials data, which increases the accuracy of prediction without the cost of higher DoF. In three case studies of predicting the band gap of binary semiconductors, lattice thermal conductivity, and elastic properties of zeolites, the integration of crude estimation effectively boosted the predictive capability of machine learning models to state-of-art levels, demonstrating the generality of the proposed strategy to construct accurate machine learning models using small materials dataset.

  17. Application of materials database (MAT.DB.) to materials education

    NASA Technical Reports Server (NTRS)

    Liu, Ping; Waskom, Tommy L.

    1994-01-01

    Finding the right material for the job is an important aspect of engineering. Sometimes the choice is as fundamental as selecting between steel and aluminum. Other times, the choice may be between different compositions in an alloy. Discovering and compiling materials data is a demanding task, but it leads to accurate models for analysis and successful materials application. Mat. DB. is a database management system designed for maintaining information on the properties and processing of engineered materials, including metals, plastics, composites, and ceramics. It was developed by the Center for Materials Data of American Society for Metals (ASM) International. The ASM Center for Materials Data collects and reviews material property data for publication in books, reports, and electronic database. Mat. DB was developed to aid the data management and material applications.

  18. BEYOND ELLIPSE(S): ACCURATELY MODELING THE ISOPHOTAL STRUCTURE OF GALAXIES WITH ISOFIT AND CMODEL

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

    Ciambur, B. C., E-mail: bciambur@swin.edu.au

    2015-09-10

    This work introduces a new fitting formalism for isophotes that enables more accurate modeling of galaxies with non-elliptical shapes, such as disk galaxies viewed edge-on or galaxies with X-shaped/peanut bulges. Within this scheme, the angular parameter that defines quasi-elliptical isophotes is transformed from the commonly used, but inappropriate, polar coordinate to the “eccentric anomaly.” This provides a superior description of deviations from ellipticity, better capturing the true isophotal shape. Furthermore, this makes it possible to accurately recover both the surface brightness profile, using the correct azimuthally averaged isophote, and the two-dimensional model of any galaxy: the hitherto ubiquitous, but artificial,more » cross-like features in residual images are completely removed. The formalism has been implemented into the Image Reduction and Analysis Facility tasks Ellipse and Bmodel to create the new tasks “Isofit,” and “Cmodel.” The new tools are demonstrated here with application to five galaxies, chosen to be representative case-studies for several areas where this technique makes it possible to gain new scientific insight. Specifically: properly quantifying boxy/disky isophotes via the fourth harmonic order in edge-on galaxies, quantifying X-shaped/peanut bulges, higher-order Fourier moments for modeling bars in disks, and complex isophote shapes. Higher order (n > 4) harmonics now become meaningful and may correlate with structural properties, as boxyness/diskyness is known to do. This work also illustrates how the accurate construction, and subtraction, of a model from a galaxy image facilitates the identification and recovery of over-lapping sources such as globular clusters and the optical counterparts of X-ray sources.« less

  19. Materials Analysis and Modeling of Underfill Materials.

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

    Wyatt, Nicholas B; Chambers, Robert S.

    2015-08-01

    The thermal-mechanical properties of three potential underfill candidate materials for PBGA applications are characterized and reported. Two of the materials are a formulations developed at Sandia for underfill applications while the third is a commercial product that utilizes a snap-cure chemistry to drastically reduce cure time. Viscoelastic models were calibrated and fit using the property data collected for one of the Sandia formulated materials. Along with the thermal-mechanical analyses performed, a series of simple bi-material strip tests were conducted to comparatively analyze the relative effects of cure and thermal shrinkage amongst the materials under consideration. Finally, current knowledge gaps asmore » well as questions arising from the present study are identified and a path forward presented.« less

  20. A BRDF statistical model applying to space target materials modeling

    NASA Astrophysics Data System (ADS)

    Liu, Chenghao; Li, Zhi; Xu, Can; Tian, Qichen

    2017-10-01

    In order to solve the problem of poor effect in modeling the large density BRDF measured data with five-parameter semi-empirical model, a refined statistical model of BRDF which is suitable for multi-class space target material modeling were proposed. The refined model improved the Torrance-Sparrow model while having the modeling advantages of five-parameter model. Compared with the existing empirical model, the model contains six simple parameters, which can approximate the roughness distribution of the material surface, can approximate the intensity of the Fresnel reflectance phenomenon and the attenuation of the reflected light's brightness with the azimuth angle changes. The model is able to achieve parameter inversion quickly with no extra loss of accuracy. The genetic algorithm was used to invert the parameters of 11 different samples in the space target commonly used materials, and the fitting errors of all materials were below 6%, which were much lower than those of five-parameter model. The effect of the refined model is verified by comparing the fitting results of the three samples at different incident zenith angles in 0° azimuth angle. Finally, the three-dimensional modeling visualizations of these samples in the upper hemisphere space was given, in which the strength of the optical scattering of different materials could be clearly shown. It proved the good describing ability of the refined model at the material characterization as well.

  1. Production of Accurate Skeletal Models of Domestic Animals Using Three-Dimensional Scanning and Printing Technology

    ERIC Educational Resources Information Center

    Li, Fangzheng; Liu, Chunying; Song, Xuexiong; Huan, Yanjun; Gao, Shansong; Jiang, Zhongling

    2018-01-01

    Access to adequate anatomical specimens can be an important aspect in learning the anatomy of domestic animals. In this study, the authors utilized a structured light scanner and fused deposition modeling (FDM) printer to produce highly accurate animal skeletal models. First, various components of the bovine skeleton, including the femur, the…

  2. Accurate modeling of switched reluctance machine based on hybrid trained WNN

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

    Song, Shoujun, E-mail: sunnyway@nwpu.edu.cn; Ge, Lefei; Ma, Shaojie

    2014-04-15

    According to the strong nonlinear electromagnetic characteristics of switched reluctance machine (SRM), a novel accurate modeling method is proposed based on hybrid trained wavelet neural network (WNN) which combines improved genetic algorithm (GA) with gradient descent (GD) method to train the network. In the novel method, WNN is trained by GD method based on the initial weights obtained per improved GA optimization, and the global parallel searching capability of stochastic algorithm and local convergence speed of deterministic algorithm are combined to enhance the training accuracy, stability and speed. Based on the measured electromagnetic characteristics of a 3-phase 12/8-pole SRM, themore » nonlinear simulation model is built by hybrid trained WNN in Matlab. The phase current and mechanical characteristics from simulation under different working conditions meet well with those from experiments, which indicates the accuracy of the model for dynamic and static performance evaluation of SRM and verifies the effectiveness of the proposed modeling method.« less

  3. Local probing by use of transparent model materials

    NASA Astrophysics Data System (ADS)

    Philippe, P.

    2017-12-01

    The present contribution emphasizes on two distinct examples the benefit with using transparent materials that enable direct visualization within different types of model systems. Our first use of transparent materials investigates the elementary mechanisms involved in soil erosion based on three key ingredients: a) cohesive model materials (i.e. glass beads bonded by solid bridges); b) optical techniques (Refractive Index Matching and Planar Laser Induced Fluorescence [1,2]) ; c) specific mechanical tests to estimate the mechanical strength of the solid bonds. Then, critical shear-stress at erosion onset can be related to tensile strength considering an extension of the classical Shields' number [3,4].Our second example uses a transparent elasto-visco-plastic fluid (Carbopol) as a model of debris flows. Different geometrical configurations allow for an accurate investigation of the flow over an obstacle [5] or a cavity [6], inducing the existence of a dead-zone and consequently of a frontier between solid-like and fluid-like regions that is of particular relevance for debris flows mobilization and deposition. Practically, the hydrodynamics of the flow is investigated by means of high-resolution optical velocimetry (PIV) and underlines a non-monotonous evolution of the shear rate, which increases from zero at the solid-liquid interface, passes through a peak (sometimes leveling off at its maximum value), and returns to zero in a plug zone sufficiently far above the cavity or the obstacle. [1] Philippe P., and Badiane M. Phys. Rev. E 87, 042206 (2013). [2] Dijksman J.A., Rietz F., Lorincz K.A., van Hecke M., and Losert W. Review of Scientific Instruments 83(1), 011301 (2012). [3] Badr S., Gauthier G., and Gondret P. Phys. Fluids 26:023302 (2014). [4] Brunier-Coulin F., Cuéllar P., and Philippe P. Phys. Rev. Fluids 87, 2: 034302 (2017). [5] Luu L.-H., Philippe P., and Chambon G. Phys. Rev. E 91, 013013 (2015). [6] Luu L.-H., Philippe P.; and Chambon G. Journal of

  4. The role of chemistry and pH of solid surfaces for specific adsorption of biomolecules in solution--accurate computational models and experiment.

    PubMed

    Heinz, Hendrik

    2014-06-18

    Adsorption of biomolecules and polymers to inorganic nanostructures plays a major role in the design of novel materials and therapeutics. The behavior of flexible molecules on solid surfaces at a scale of 1-1000 nm remains difficult and expensive to monitor using current laboratory techniques, while playing a critical role in energy conversion and composite materials as well as in understanding the origin of diseases. Approaches to implement key surface features and pH in molecular models of solids are explained, and distinct mechanisms of peptide recognition on metal nanostructures, silica and apatite surfaces in solution are described as illustrative examples. The influence of surface energies, specific surface features and protonation states on the structure of aqueous interfaces and selective biomolecular adsorption is found to be critical, comparable to the well-known influence of the charge state and pH of proteins and surfactants on their conformations and assembly. The representation of such details in molecular models according to experimental data and available chemical knowledge enables accurate simulations of unknown complex interfaces in atomic resolution in quantitative agreement with independent experimental measurements. In this context, the benefits of a uniform force field for all material classes and of a mineral surface structure database are discussed.

  5. Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies.

    PubMed

    Misquitta, Alston J; Stone, Anthony J; Price, Sarah L

    2008-01-01

    In part 1 of this two-part investigation we set out the theoretical basis for constructing accurate models of the induction energy of clusters of moderately sized organic molecules. In this paper we use these techniques to develop a variety of accurate distributed polarizability models for a set of representative molecules that include formamide, N-methyl propanamide, benzene, and 3-azabicyclo[3.3.1]nonane-2,4-dione. We have also explored damping, penetration, and basis set effects. In particular, we have provided a way to treat the damping of the induction expansion. Different approximations to the induction energy are evaluated against accurate SAPT(DFT) energies, and we demonstrate the accuracy of our induction models on the formamide-water dimer.

  6. Measurement and Validation of Bidirectional Reflectance of Space Shuttle and Space Station Materials for Computerized Lighting Models

    NASA Technical Reports Server (NTRS)

    Fletcher, Lauren E.; Aldridge, Ann M.; Wheelwright, Charles; Maida, James

    1997-01-01

    Task illumination has a major impact on human performance: What a person can perceive in his environment significantly affects his ability to perform tasks, especially in space's harsh environment. Training for lighting conditions in space has long depended on physical models and simulations to emulate the effect of lighting, but such tests are expensive and time-consuming. To evaluate lighting conditions not easily simulated on Earth, personnel at NASA Johnson Space Center's (JSC) Graphics Research and Analysis Facility (GRAF) have been developing computerized simulations of various illumination conditions using the ray-tracing program, Radiance, developed by Greg Ward at Lawrence Berkeley Laboratory. Because these computer simulations are only as accurate as the data used, accurate information about the reflectance properties of materials and light distributions is needed. JSC's Lighting Environment Test Facility (LETF) personnel gathered material reflectance properties for a large number of paints, metals, and cloths used in the Space Shuttle and Space Station programs, and processed these data into reflectance parameters needed for the computer simulations. They also gathered lamp distribution data for most of the light sources used, and validated the ability to accurately simulate lighting levels by comparing predictions with measurements for several ground-based tests. The result of this study is a database of material reflectance properties for a wide variety of materials, and lighting information for most of the standard light sources used in the Shuttle/Station programs. The combination of the Radiance program and GRAF's graphics capability form a validated computerized lighting simulation capability for NASA.

  7. Modelling challenges for battery materials and electrical energy storage

    NASA Astrophysics Data System (ADS)

    Muller, Richard P.; Schultz, Peter A.

    2013-10-01

    Many vital requirements in world-wide energy production, from the electrification of transportation to better utilization of renewable energy production, depend on developing economical, reliable batteries with improved performance characteristics. Batteries reduce the need for gasoline and liquid hydrocarbons in an electrified transportation fleet, but need to be lighter, longer-lived and have higher energy densities, without sacrificing safety. Lighter and higher-capacity batteries make portable electronics more convenient. Less expensive electrical storage accelerates the introduction of renewable energy to electrical grids by buffering intermittent generation from solar or wind. Meeting these needs will probably require dramatic changes in the materials and chemistry used by batteries for electrical energy storage. New simulation capabilities, in both methods and computational resources, promise to fundamentally accelerate and advance the development of improved materials for electric energy storage. To fulfil this promise significant challenges remain, both in accurate simulations at various relevant length scales and in the integration of relevant information across multiple length scales. This focus section of Modelling and Simulation in Materials Science and Engineering surveys the challenges of modelling for energy storage, describes recent successes, identifies remaining challenges, considers various approaches to surmount these challenges and discusses the potential of these methods for future battery development. Zhang et al begin with atoms and electrons, with a review of first-principles studies of the lithiation of silicon electrodes, and then Fan et al examine the development and use of interatomic potentials to the study the mechanical properties of lithiated silicon in larger atomistic simulations. Marrocchelli et al study ionic conduction, an important aspect of lithium-ion battery performance, simulated by molecular dynamics. Emerging high

  8. Computational Modeling of Ultrafast Pulse Propagation in Nonlinear Optical Materials

    NASA Technical Reports Server (NTRS)

    Goorjian, Peter M.; Agrawal, Govind P.; Kwak, Dochan (Technical Monitor)

    1996-01-01

    There is an emerging technology of photonic (or optoelectronic) integrated circuits (PICs or OEICs). In PICs, optical and electronic components are grown together on the same chip. rib build such devices and subsystems, one needs to model the entire chip. Accurate computer modeling of electromagnetic wave propagation in semiconductors is necessary for the successful development of PICs. More specifically, these computer codes would enable the modeling of such devices, including their subsystems, such as semiconductor lasers and semiconductor amplifiers in which there is femtosecond pulse propagation. Here, the computer simulations are made by solving the full vector, nonlinear, Maxwell's equations, coupled with the semiconductor Bloch equations, without any approximations. The carrier is retained in the description of the optical pulse, (i.e. the envelope approximation is not made in the Maxwell's equations), and the rotating wave approximation is not made in the Bloch equations. These coupled equations are solved to simulate the propagation of femtosecond optical pulses in semiconductor materials. The simulations describe the dynamics of the optical pulses, as well as the interband and intraband.

  9. Retrieving the Molecular Composition of Planet-Forming Material: An Accurate Non-LTE Radiative Transfer Code for JWST

    NASA Astrophysics Data System (ADS)

    Pontoppidan, Klaus

    collections of molecular lines, and does not use large velocity gradient (LVG) or escape probability approximations. However, to use LIME for infrared line radiative transfer, new functionality must be added and tested, such as dust scattering, UV fluorescence, and interfaces with public state-of-the art 3D dust radiative transfer codes (e.g., RADMC3D) and thermo-chemical codes (e.g, ProDiMo). Infrared transitions of molecules expected to be ubiquitous in JWST spectra currently do not have good databases applicable to astrophysical modeling and protoplanetary disks, including water, OH, CO2, NH3, CH4, HCN, etc. Obtaining accurate solutions of the non-LTE line transfer problem in 3D in the infrared is computationally intensive. We propose to benchmark the new code relative to existing, approximate methods to determine whether they are accurate, and under what conditions. We will also create conversion tables between mid-infrared line strengths of water, OH, CH4, NH3, CH3OH, CO2 and other species expected to be observed with JWST, and their relative abundances in planet-forming regions. We propose to apply the new IR-LIME to retrieve molecular abundances from archival and new spectroscopic observations with Spitzer/Herschel/Keck/VLT of CO, water, OH and organic molecules, and to publish comprehensive tables of retrieved molecular abundances in protoplanetary disks. The proposed research is relevant to the XRP call, since it addresses a critical step in inferring the chemical abundances of planet-forming material, which in turn can be compared to the observed compositions of exoplanets, thereby improving our understanding of the origins of exoplanetary systems. The proposed research is particularly timely as the first JWST science data are expected to become available toward the end of the three-year duration of the project.

  10. Helicopter flight dynamics simulation with a time-accurate free-vortex wake model

    NASA Astrophysics Data System (ADS)

    Ribera, Maria

    This dissertation describes the implementation and validation of a coupled rotor-fuselage simulation model with a time-accurate free-vortex wake model capable of capturing the response to maneuvers of arbitrary amplitude. The resulting model has been used to analyze different flight conditions, including both steady and transient maneuvers. The flight dynamics model is based on a system of coupled nonlinear rotor-fuselage differential equations in first-order, state-space form. The rotor model includes flexible blades, with coupled flap-lag-torsion dynamics and swept tips; the rigid body dynamics are modeled with the non-linear Euler equations. The free wake models the rotor flow field by tracking the vortices released at the blade tips. Their behavior is described by the equations of vorticity transport, which is approximated using finite differences, and solved using a time-accurate numerical scheme. The flight dynamics model can be solved as a system of non-linear algebraic trim equations to determine the steady state solution, or integrated in time in response to pilot-applied controls. This study also implements new approaches to reduce the prohibitive computational costs associated with such complex models without losing accuracy. The mathematical model was validated for trim conditions in level flight, turns, climbs and descents. The results obtained correlate well with flight test data, both in level flight as well as turning and climbing and descending flight. The swept tip model was also found to improve the trim predictions, particularly at high speed. The behavior of the rigid body and the rotor blade dynamics were also studied and related to the aerodynamic load distributions obtained with the free wake induced velocities. The model was also validated in a lateral maneuver from hover. The results show improvements in the on-axis prediction, and indicate a possible relation between the off-axis prediction and the lack of rotor-body interaction

  11. An accurate and efficient laser-envelope solver for the modeling of laser-plasma accelerators

    DOE PAGES

    Benedetti, C.; Schroeder, C. B.; Geddes, C. G. R.; ...

    2017-10-17

    Detailed and reliable numerical modeling of laser-plasma accelerators (LPAs), where a short and intense laser pulse interacts with an underdense plasma over distances of up to a meter, is a formidably challenging task. This is due to the great disparity among the length scales involved in the modeling, ranging from the micron scale of the laser wavelength to the meter scale of the total laser-plasma interaction length. The use of the time-averaged ponderomotive force approximation, where the laser pulse is described by means of its envelope, enables efficient modeling of LPAs by removing the need to model the details ofmore » electron motion at the laser wavelength scale. Furthermore, it allows simulations in cylindrical geometry which captures relevant 3D physics at 2D computational cost. A key element of any code based on the time-averaged ponderomotive force approximation is the laser envelope solver. In this paper we present the accurate and efficient envelope solver used in the code INF & RNO (INtegrated Fluid & paRticle simulatioN cOde). The features of the INF & RNO laser solver enable an accurate description of the laser pulse evolution deep into depletion even at a reasonably low resolution, resulting in significant computational speed-ups.« less

  12. An accurate and efficient laser-envelope solver for the modeling of laser-plasma accelerators

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

    Benedetti, C.; Schroeder, C. B.; Geddes, C. G. R.

    Detailed and reliable numerical modeling of laser-plasma accelerators (LPAs), where a short and intense laser pulse interacts with an underdense plasma over distances of up to a meter, is a formidably challenging task. This is due to the great disparity among the length scales involved in the modeling, ranging from the micron scale of the laser wavelength to the meter scale of the total laser-plasma interaction length. The use of the time-averaged ponderomotive force approximation, where the laser pulse is described by means of its envelope, enables efficient modeling of LPAs by removing the need to model the details ofmore » electron motion at the laser wavelength scale. Furthermore, it allows simulations in cylindrical geometry which captures relevant 3D physics at 2D computational cost. A key element of any code based on the time-averaged ponderomotive force approximation is the laser envelope solver. In this paper we present the accurate and efficient envelope solver used in the code INF & RNO (INtegrated Fluid & paRticle simulatioN cOde). The features of the INF & RNO laser solver enable an accurate description of the laser pulse evolution deep into depletion even at a reasonably low resolution, resulting in significant computational speed-ups.« less

  13. An accurate and efficient laser-envelope solver for the modeling of laser-plasma accelerators

    NASA Astrophysics Data System (ADS)

    Benedetti, C.; Schroeder, C. B.; Geddes, C. G. R.; Esarey, E.; Leemans, W. P.

    2018-01-01

    Detailed and reliable numerical modeling of laser-plasma accelerators (LPAs), where a short and intense laser pulse interacts with an underdense plasma over distances of up to a meter, is a formidably challenging task. This is due to the great disparity among the length scales involved in the modeling, ranging from the micron scale of the laser wavelength to the meter scale of the total laser-plasma interaction length. The use of the time-averaged ponderomotive force approximation, where the laser pulse is described by means of its envelope, enables efficient modeling of LPAs by removing the need to model the details of electron motion at the laser wavelength scale. Furthermore, it allows simulations in cylindrical geometry which captures relevant 3D physics at 2D computational cost. A key element of any code based on the time-averaged ponderomotive force approximation is the laser envelope solver. In this paper we present the accurate and efficient envelope solver used in the code INF&RNO (INtegrated Fluid & paRticle simulatioN cOde). The features of the INF&RNO laser solver enable an accurate description of the laser pulse evolution deep into depletion even at a reasonably low resolution, resulting in significant computational speed-ups.

  14. An accurate behavioral model for single-photon avalanche diode statistical performance simulation

    NASA Astrophysics Data System (ADS)

    Xu, Yue; Zhao, Tingchen; Li, Ding

    2018-01-01

    An accurate behavioral model is presented to simulate important statistical performance of single-photon avalanche diodes (SPADs), such as dark count and after-pulsing noise. The derived simulation model takes into account all important generation mechanisms of the two kinds of noise. For the first time, thermal agitation, trap-assisted tunneling and band-to-band tunneling mechanisms are simultaneously incorporated in the simulation model to evaluate dark count behavior of SPADs fabricated in deep sub-micron CMOS technology. Meanwhile, a complete carrier trapping and de-trapping process is considered in afterpulsing model and a simple analytical expression is derived to estimate after-pulsing probability. In particular, the key model parameters of avalanche triggering probability and electric field dependence of excess bias voltage are extracted from Geiger-mode TCAD simulation and this behavioral simulation model doesn't include any empirical parameters. The developed SPAD model is implemented in Verilog-A behavioral hardware description language and successfully operated on commercial Cadence Spectre simulator, showing good universality and compatibility. The model simulation results are in a good accordance with the test data, validating high simulation accuracy.

  15. Double Cluster Heads Model for Secure and Accurate Data Fusion in Wireless Sensor Networks

    PubMed Central

    Fu, Jun-Song; Liu, Yun

    2015-01-01

    Secure and accurate data fusion is an important issue in wireless sensor networks (WSNs) and has been extensively researched in the literature. In this paper, by combining clustering techniques, reputation and trust systems, and data fusion algorithms, we propose a novel cluster-based data fusion model called Double Cluster Heads Model (DCHM) for secure and accurate data fusion in WSNs. Different from traditional clustering models in WSNs, two cluster heads are selected after clustering for each cluster based on the reputation and trust system and they perform data fusion independently of each other. Then, the results are sent to the base station where the dissimilarity coefficient is computed. If the dissimilarity coefficient of the two data fusion results exceeds the threshold preset by the users, the cluster heads will be added to blacklist, and the cluster heads must be reelected by the sensor nodes in a cluster. Meanwhile, feedback is sent from the base station to the reputation and trust system, which can help us to identify and delete the compromised sensor nodes in time. Through a series of extensive simulations, we found that the DCHM performed very well in data fusion security and accuracy. PMID:25608211

  16. Kinetic approach to degradation mechanisms in polymer solar cells and their accurate lifetime predictions

    NASA Astrophysics Data System (ADS)

    Arshad, Muhammad Azeem; Maaroufi, AbdelKrim

    2018-07-01

    A beginning has been made in the present study regarding the accurate lifetime predictions of polymer solar cells. Certain reservations about the conventionally employed temperature accelerated lifetime measurements test for its unworthiness of predicting reliable lifetimes of polymer solar cells are brought into light. Critical issues concerning the accelerated lifetime testing include, assuming reaction mechanism instead of determining it, and relying solely on the temperature acceleration of a single property of material. An advanced approach comprising a set of theoretical models to estimate the accurate lifetimes of polymer solar cells is therefore suggested in order to suitably alternate the accelerated lifetime testing. This approach takes into account systematic kinetic modeling of various possible polymer degradation mechanisms under natural weathering conditions. The proposed kinetic approach is substantiated by its applications on experimental aging data-sets of polymer solar materials/solar cells including, P3HT polymer film, bulk heterojunction (MDMO-PPV:PCBM) and dye-sensitized solar cells. Based on the suggested approach, an efficacious lifetime determination formula for polymer solar cells is derived and tested on dye-sensitized solar cells. Some important merits of the proposed method are also pointed out and its prospective applications are discussed.

  17. 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.

  18. Modeling river total bed material load discharge using artificial intelligence approaches (based on conceptual inputs)

    NASA Astrophysics Data System (ADS)

    Roushangar, Kiyoumars; Mehrabani, Fatemeh Vojoudi; Shiri, Jalal

    2014-06-01

    This study presents Artificial Intelligence (AI)-based modeling of total bed material load through developing the accuracy level of the predictions of traditional models. Gene expression programming (GEP) and adaptive neuro-fuzzy inference system (ANFIS)-based models were developed and validated for estimations. Sediment data from Qotur River (Northwestern Iran) were used for developing and validation of the applied techniques. In order to assess the applied techniques in relation to traditional models, stream power-based and shear stress-based physical models were also applied in the studied case. The obtained results reveal that developed AI-based models using minimum number of dominant factors, give more accurate results than the other applied models. Nonetheless, it was revealed that k-fold test is a practical but high-cost technique for complete scanning of applied data and avoiding the over-fitting.

  19. A hamster model for Marburg virus infection accurately recapitulates Marburg hemorrhagic fever

    PubMed Central

    Marzi, Andrea; Banadyga, Logan; Haddock, Elaine; Thomas, Tina; Shen, Kui; Horne, Eva J.; Scott, Dana P.; Feldmann, Heinz; Ebihara, Hideki

    2016-01-01

    Marburg virus (MARV), a close relative of Ebola virus, is the causative agent of a severe human disease known as Marburg hemorrhagic fever (MHF). No licensed vaccine or therapeutic exists to treat MHF, and MARV is therefore classified as a Tier 1 select agent and a category A bioterrorism agent. In order to develop countermeasures against this severe disease, animal models that accurately recapitulate human disease are required. Here we describe the development of a novel, uniformly lethal Syrian golden hamster model of MHF using a hamster-adapted MARV variant Angola. Remarkably, this model displayed almost all of the clinical features of MHF seen in humans and non-human primates, including coagulation abnormalities, hemorrhagic manifestations, petechial rash, and a severely dysregulated immune response. This MHF hamster model represents a powerful tool for further dissecting MARV pathogenesis and accelerating the development of effective medical countermeasures against human MHF. PMID:27976688

  20. A hamster model for Marburg virus infection accurately recapitulates Marburg hemorrhagic fever.

    PubMed

    Marzi, Andrea; Banadyga, Logan; Haddock, Elaine; Thomas, Tina; Shen, Kui; Horne, Eva J; Scott, Dana P; Feldmann, Heinz; Ebihara, Hideki

    2016-12-15

    Marburg virus (MARV), a close relative of Ebola virus, is the causative agent of a severe human disease known as Marburg hemorrhagic fever (MHF). No licensed vaccine or therapeutic exists to treat MHF, and MARV is therefore classified as a Tier 1 select agent and a category A bioterrorism agent. In order to develop countermeasures against this severe disease, animal models that accurately recapitulate human disease are required. Here we describe the development of a novel, uniformly lethal Syrian golden hamster model of MHF using a hamster-adapted MARV variant Angola. Remarkably, this model displayed almost all of the clinical features of MHF seen in humans and non-human primates, including coagulation abnormalities, hemorrhagic manifestations, petechial rash, and a severely dysregulated immune response. This MHF hamster model represents a powerful tool for further dissecting MARV pathogenesis and accelerating the development of effective medical countermeasures against human MHF.

  1. Accurate monitoring leads to effective control and greater learning of patient education materials.

    PubMed

    Rawson, Katherine A; O'Neil, Rochelle; Dunlosky, John

    2011-09-01

    Effective management of chronic diseases (e.g., diabetes) can depend on the extent to which patients can learn and remember disease-relevant information. In two experiments, we explored a technique motivated by theories of self-regulated learning for improving people's learning of information relevant to managing a chronic disease. Materials were passages from patient education booklets on diabetes from NIDDK. Session 1 included an initial study trial, Session 2 included self-regulated restudy, and Session 3 included a final memory test. The key manipulation concerned the kind of support provided for self-regulated learning during Session 2. In Experiment 1, participants either were prompted to self-test and then evaluate their learning before selecting passages to restudy, were shown the prompt questions but did not overtly self-test or evaluate learning prior to selecting passages, or were not shown any prompts and were simply given the menu for selecting passages to restudy. Participants who self-tested and evaluated learning during Session 2 had a small but significant advantage over the other groups on the final test. Secondary analyses provided evidence that the performance advantage may have been modest because of inaccurate monitoring. Experiment 2 included a group who also self-tested but who evaluated their learning using idea-unit judgments (i.e., by checking their responses against a list of key ideas from the correct response). Participants who self-tested and made idea-unit judgments exhibited a sizable advantage on final test performance. Secondary analyses indicated that the performance advantage was attributable in part to more accurate monitoring and more effective self-regulated learning. An important practical implication is that learning of patient education materials can be enhanced by including appropriate support for learners' self-regulatory processes. (c) 2011 APA, all rights reserved.

  2. Can phenological models predict tree phenology accurately in the future? The unrevealed hurdle of endodormancy break.

    PubMed

    Chuine, Isabelle; Bonhomme, Marc; Legave, Jean-Michel; García de Cortázar-Atauri, Iñaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry

    2016-10-01

    The onset of the growing season of trees has been earlier by 2.3 days per decade during the last 40 years in temperate Europe because of global warming. The effect of temperature on plant phenology is, however, not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud endodormancy, and, on the other hand, higher temperatures are necessary to promote bud cell growth afterward. Different process-based models have been developed in the last decades to predict the date of budbreak of woody species. They predict that global warming should delay or compromise endodormancy break at the species equatorward range limits leading to a delay or even impossibility to flower or set new leaves. These models are classically parameterized with flowering or budbreak dates only, with no information on the endodormancy break date because this information is very scarce. Here, we evaluated the efficiency of a set of phenological models to accurately predict the endodormancy break dates of three fruit trees. Our results show that models calibrated solely with budbreak dates usually do not accurately predict the endodormancy break date. Providing endodormancy break date for the model parameterization results in much more accurate prediction of this latter, with, however, a higher error than that on budbreak dates. Most importantly, we show that models not calibrated with endodormancy break dates can generate large discrepancies in forecasted budbreak dates when using climate scenarios as compared to models calibrated with endodormancy break dates. This discrepancy increases with mean annual temperature and is therefore the strongest after 2050 in the southernmost regions. Our results claim for the urgent need of massive measurements of endodormancy break dates in forest and fruit trees to yield more robust projections of phenological changes in a near future. © 2016 John Wiley & Sons Ltd.

  3. Constitutive Modeling of Crosslinked Nanotube Materials

    NASA Technical Reports Server (NTRS)

    Odegard, G. M.; Frankland, S. J. V.; Herzog, M. N.; Gates, T. S.; Fay, C. C.

    2004-01-01

    A non-linear, continuum-based constitutive model is developed for carbon nanotube materials in which bundles of aligned carbon nanotubes have varying amounts of crosslinks between the nanotubes. The model accounts for the non-linear elastic constitutive behavior of the material in terms of strain, and is developed using a thermodynamic energy approach. The model is used to examine the effect of the crosslinking on the overall mechanical properties of variations of the crosslinked carbon nanotube material with varying degrees of crosslinking. It is shown that the presence of the crosslinks has significant effects on the mechanical properties of the carbon nanotube materials. An increase in the transverse shear properties is observed when the nanotubes are crosslinked. However, this increase is accompanied by a decrease in axial mechanical properties of the nanotube material upon crosslinking.

  4. Multiscale Methods for Accurate, Efficient, and Scale-Aware Models of the Earth System

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

    Goldhaber, Steve; Holland, Marika

    The major goal of this project was to contribute improvements to the infrastructure of an Earth System Model in order to support research in the Multiscale Methods for Accurate, Efficient, and Scale-Aware models of the Earth System project. In support of this, the NCAR team accomplished two main tasks: improving input/output performance of the model and improving atmospheric model simulation quality. Improvement of the performance and scalability of data input and diagnostic output within the model required a new infrastructure which can efficiently handle the unstructured grids common in multiscale simulations. This allows for a more computationally efficient model, enablingmore » more years of Earth System simulation. The quality of the model simulations was improved by reducing grid-point noise in the spectral element version of the Community Atmosphere Model (CAM-SE). This was achieved by running the physics of the model using grid-cell data on a finite-volume grid.« less

  5. 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.

  6. A Viscoelastic Constitutive Model Can Accurately Represent Entire Creep Indentation Tests of Human Patella Cartilage

    PubMed Central

    Pal, Saikat; Lindsey, Derek P.; Besier, Thor F.; Beaupre, Gary S.

    2013-01-01

    Cartilage material properties provide important insights into joint health, and cartilage material models are used in whole-joint finite element models. Although the biphasic model representing experimental creep indentation tests is commonly used to characterize cartilage, cartilage short-term response to loading is generally not characterized using the biphasic model. The purpose of this study was to determine the short-term and equilibrium material properties of human patella cartilage using a viscoelastic model representation of creep indentation tests. We performed 24 experimental creep indentation tests from 14 human patellar specimens ranging in age from 20 to 90 years (median age 61 years). We used a finite element model to reproduce the experimental tests and determined cartilage material properties from viscoelastic and biphasic representations of cartilage. The viscoelastic model consistently provided excellent representation of the short-term and equilibrium creep displacements. We determined initial elastic modulus, equilibrium elastic modulus, and equilibrium Poisson’s ratio using the viscoelastic model. The viscoelastic model can represent the short-term and equilibrium response of cartilage and may easily be implemented in whole-joint finite element models. PMID:23027200

  7. Improved predictive modeling of white LEDs with accurate luminescence simulation and practical inputs with TracePro opto-mechanical design software

    NASA Astrophysics Data System (ADS)

    Tsao, Chao-hsi; Freniere, Edward R.; Smith, Linda

    2009-02-01

    The use of white LEDs for solid-state lighting to address applications in the automotive, architectural and general illumination markets is just emerging. LEDs promise greater energy efficiency and lower maintenance costs. However, there is a significant amount of design and cost optimization to be done while companies continue to improve semiconductor manufacturing processes and begin to apply more efficient and better color rendering luminescent materials such as phosphor and quantum dot nanomaterials. In the last decade, accurate and predictive opto-mechanical software modeling has enabled adherence to performance, consistency, cost, and aesthetic criteria without the cost and time associated with iterative hardware prototyping. More sophisticated models that include simulation of optical phenomenon, such as luminescence, promise to yield designs that are more predictive - giving design engineers and materials scientists more control over the design process to quickly reach optimum performance, manufacturability, and cost criteria. A design case study is presented where first, a phosphor formulation and excitation source are optimized for a white light. The phosphor formulation, the excitation source and other LED components are optically and mechanically modeled and ray traced. Finally, its performance is analyzed. A blue LED source is characterized by its relative spectral power distribution and angular intensity distribution. YAG:Ce phosphor is characterized by relative absorption, excitation and emission spectra, quantum efficiency and bulk absorption coefficient. Bulk scatter properties are characterized by wavelength dependent scatter coefficients, anisotropy and bulk absorption coefficient.

  8. Fast and accurate focusing analysis of large photon sieve using pinhole ring diffraction model.

    PubMed

    Liu, Tao; Zhang, Xin; Wang, Lingjie; Wu, Yanxiong; Zhang, Jizhen; Qu, Hemeng

    2015-06-10

    In this paper, we developed a pinhole ring diffraction model for the focusing analysis of a large photon sieve. Instead of analyzing individual pinholes, we discuss the focusing of all of the pinholes in a single ring. An explicit equation for the diffracted field of individual pinhole ring has been proposed. We investigated the validity range of this generalized model and analytically describe the sufficient conditions for the validity of this pinhole ring diffraction model. A practical example and investigation reveals the high accuracy of the pinhole ring diffraction model. This simulation method could be used for fast and accurate focusing analysis of a large photon sieve.

  9. Pre-Modeling Ensures Accurate Solid Models

    ERIC Educational Resources Information Center

    Gow, George

    2010-01-01

    Successful solid modeling requires a well-organized design tree. The design tree is a list of all the object's features and the sequential order in which they are modeled. The solid-modeling process is faster and less prone to modeling errors when the design tree is a simple and geometrically logical definition of the modeled object. Few high…

  10. An automatic and accurate method of full heart segmentation from CT image based on linear gradient model

    NASA Astrophysics Data System (ADS)

    Yang, Zili

    2017-07-01

    Heart segmentation is an important auxiliary method in the diagnosis of many heart diseases, such as coronary heart disease and atrial fibrillation, and in the planning of tumor radiotherapy. Most of the existing methods for full heart segmentation treat the heart as a whole part and cannot accurately extract the bottom of the heart. In this paper, we propose a new method based on linear gradient model to segment the whole heart from the CT images automatically and accurately. Twelve cases were tested in order to test this method and accurate segmentation results were achieved and identified by clinical experts. The results can provide reliable clinical support.

  11. Modeling and Application of Piezoelectric Materials in Repair of Engineering Structures

    NASA Astrophysics Data System (ADS)

    Wu, Nan

    The shear horizontal wave propagation and vibration of piezoelectric coupled structures under an open circuit electrical boundary condition are studied. Following the studies on the dynamic response of piezoelectric coupled structures, the repair of both crack/notch and delaminated structures using piezoelectric materials are conducted. The main contribution was the proposed the active structural repair design using piezoelectric materials for different structures. An accurate model for the piezoelectric effect on the shear wave propagation is first proposed to guide the application of piezoelectric materials as sensors and actuators in the repair of engineering structures. A vibration analysis of a circular steel substrate surface bonded by a piezoelectric layer with open circuit is presented. The mechanical models and solutions for the wave propagation and vibration analysis of piezoelectric coupled structures are established based on the Kirchhoff plate model and Maxwell equation. Following the studies of the dynamic response of piezoelectric coupled structures, a close-loop feedback control repair methodology is proposed for a vibrating delaminated beam structure by using piezoelectric patches. The electromechanical characteristic of the piezoelectric material is employed to induce a local shear force above the delamination area via an external actuation voltage, which is designed as a feedback of the deflection of a vibrating beam and a delaminated plate, to reduce the stress singularity around the delamination tips. Furthermore, an experimental realization of an effective repair of a notched cantilever beam structure subjected to a dynamic loading by use of piezoelectric patches is reported. A small piezoelectric patch used as a sensor is placed on the notch position to monitor the severity of the stress singularity around the notch area by measuring the charge output on the sensor, and a patch used as an actuator is located around the notch area to generate

  12. 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.

  13. New law requires 'medically accurate' lesson plans.

    PubMed

    1999-09-17

    The California Legislature has passed a bill requiring all textbooks and materials used to teach about AIDS be medically accurate and objective. Statements made within the curriculum must be supported by research conducted in compliance with scientific methods, and published in peer-reviewed journals. Some of the current lesson plans were found to contain scientifically unsupported and biased information. In addition, the bill requires material to be "free of racial, ethnic, or gender biases." The legislation is supported by a wide range of interests, but opposed by the California Right to Life Education Fund, because they believe it discredits abstinence-only material.

  14. Material interactions with the Low Earth Orbital (LEO) environment: Accurate reaction rate measurements

    NASA Technical Reports Server (NTRS)

    Visentine, James T.; Leger, Lubert J.

    1987-01-01

    To resolve uncertainties in estimated LEO atomic oxygen fluence and provide reaction product composition data for comparison to data obtained in ground-based simulation laboratories, a flight experiment has been proposed for the space shuttle which utilizes an ion-neutral mass spectrometer to obtain in-situ ambient density measurements and identify reaction products from modeled polymers exposed to the atomic oxygen environment. An overview of this experiment is presented and the methodology of calibrating the flight mass spectrometer in a neutral beam facility prior to its use on the space shuttle is established. The experiment, designated EOIM-3 (Evaluation of Oxygen Interactions with Materials, third series), will provide a reliable materials interaction data base for future spacecraft design and will furnish insight into the basic chemical mechanisms leading to atomic oxygen interactions with surfaces.

  15. Constitutive modeling for isotropic materials

    NASA Technical Reports Server (NTRS)

    Chan, K. S.; Lindholm, U. S.; Bodner, S. R.

    1988-01-01

    The third and fourth years of a 4-year research program, part of the NASA HOST Program, are described. The program goals were: (1) to develop and validate unified constitutive models for isotropic materials, and (2) to demonstrate their usefulness for structural analysis of hot section components of gas turbine engines. The unified models selected for development and evaluation were those of Bodner-Partom and of Walker. The unified approach for elastic-viscoplastic constitutive equations is a viable method for representing and predicting material response characteristics in the range where strain rate and temperature dependent inelastic deformations are experienced. This conclusion is reached by extensive comparison of model calculations against the experimental results of a test program of two high temperature Ni-base alloys, B1900+Hf and Mar-M247, over a wide temperature range for a variety of deformation and thermal histories including uniaxial, multiaxial, and thermomechanical loading paths. The applicability of the Bodner-Partom and the Walker models for structural applications has been demonstrated by implementing these models into the MARC finite element code and by performing a number of analyses including thermomechanical histories on components of hot sections of gas turbine engines and benchmark notch tensile specimens. The results of the 4-year program have been published in four annual reports. The results of the base program are summarized in this report. The tasks covered include: (1) development of material test procedures, (2) thermal history effects, and (3) verification of the constitutive model for an alternative material.

  16. INFLUENCE OF MATERIAL MODELS ON PREDICTING THE FIRE BEHAVIOR OF STEEL COLUMNS.

    PubMed

    Choe, Lisa; Zhang, Chao; Luecke, William E; Gross, John L; Varma, Amit H

    2017-01-01

    Finite-element (FE) analysis was used to compare the high-temperature responses of steel columns with two different stress-strain models: the Eurocode 3 model and the model proposed by National Institute of Standards and Technology (NIST). The comparisons were made in three different phases. The first phase compared the critical buckling temperatures predicted using forty seven column data from five different laboratories. The slenderness ratios varied from 34 to 137, and the applied axial load was 20-60 % of the room-temperature capacity. The results showed that the NIST model predicted the buckling temperature as or more accurately than the Eurocode 3 model for four of the five data sets. In the second phase, thirty unique FE models were developed to analyze the W8×35 and W14×53 column specimens with the slenderness ratio about 70. The column specimens were tested under steady-heating conditions with a target temperature in the range of 300-600 °C. The models were developed by combining the material model, temperature distributions in the specimens, and numerical scheme for non-linear analyses. Overall, the models with the NIST material properties and the measured temperature variations showed the results comparable to the test data. The deviations in the results from two different numerical approaches (modified Newton Raphson vs. arc-length) were negligible. The Eurocode 3 model made conservative predictions on the behavior of the column specimens since its retained elastic moduli are smaller than those of the NIST model at elevated temperatures. In the third phase, the column curves calibrated using the NIST model was compared with those prescribed in the ANSI/AISC-360 Appendix 4. The calibrated curve significantly deviated from the current design equation with increasing temperature, especially for the slenderness ratio from 50 to 100.

  17. A Two-Phase Space Resection Model for Accurate Topographic Reconstruction from Lunar Imagery with PushbroomScanners

    PubMed Central

    Xu, Xuemiao; Zhang, Huaidong; Han, Guoqiang; Kwan, Kin Chung; Pang, Wai-Man; Fang, Jiaming; Zhao, Gansen

    2016-01-01

    Exterior orientation parameters’ (EOP) estimation using space resection plays an important role in topographic reconstruction for push broom scanners. However, existing models of space resection are highly sensitive to errors in data. Unfortunately, for lunar imagery, the altitude data at the ground control points (GCPs) for space resection are error-prone. Thus, existing models fail to produce reliable EOPs. Motivated by a finding that for push broom scanners, angular rotations of EOPs can be estimated independent of the altitude data and only involving the geographic data at the GCPs, which are already provided, hence, we divide the modeling of space resection into two phases. Firstly, we estimate the angular rotations based on the reliable geographic data using our proposed mathematical model. Then, with the accurate angular rotations, the collinear equations for space resection are simplified into a linear problem, and the global optimal solution for the spatial position of EOPs can always be achieved. Moreover, a certainty term is integrated to penalize the unreliable altitude data for increasing the error tolerance. Experimental results evidence that our model can obtain more accurate EOPs and topographic maps not only for the simulated data, but also for the real data from Chang’E-1, compared to the existing space resection model. PMID:27077855

  18. A Two-Phase Space Resection Model for Accurate Topographic Reconstruction from Lunar Imagery with PushbroomScanners.

    PubMed

    Xu, Xuemiao; Zhang, Huaidong; Han, Guoqiang; Kwan, Kin Chung; Pang, Wai-Man; Fang, Jiaming; Zhao, Gansen

    2016-04-11

    Exterior orientation parameters' (EOP) estimation using space resection plays an important role in topographic reconstruction for push broom scanners. However, existing models of space resection are highly sensitive to errors in data. Unfortunately, for lunar imagery, the altitude data at the ground control points (GCPs) for space resection are error-prone. Thus, existing models fail to produce reliable EOPs. Motivated by a finding that for push broom scanners, angular rotations of EOPs can be estimated independent of the altitude data and only involving the geographic data at the GCPs, which are already provided, hence, we divide the modeling of space resection into two phases. Firstly, we estimate the angular rotations based on the reliable geographic data using our proposed mathematical model. Then, with the accurate angular rotations, the collinear equations for space resection are simplified into a linear problem, and the global optimal solution for the spatial position of EOPs can always be achieved. Moreover, a certainty term is integrated to penalize the unreliable altitude data for increasing the error tolerance. Experimental results evidence that our model can obtain more accurate EOPs and topographic maps not only for the simulated data, but also for the real data from Chang'E-1, compared to the existing space resection model.

  19. Determination of the presence or absence of sulfur materials in drywall using direct analysis in real time in conjunction with an accurate-mass time-of-flight mass spectrometer.

    PubMed

    Curtis, Matthew E; Jones, Patrick R; Sparkman, O David; Cody, Robert B

    2009-11-01

    Based on the concern about the presence of sulfur materials being in drywall (wallboard), a quick and reliable test to confirm the presence or absence of these materials using direct analysis in real time (DART) mass spectrometry in conjunction with an accurate-mass time-of-flight (TOF) mass spectrometer has been developed and is described here.

  20. Constitutive Theory Developed for Monolithic Ceramic Materials

    NASA Technical Reports Server (NTRS)

    Janosik, Lesley A.

    1998-01-01

    With the increasing use of advanced ceramic materials in high-temperature structural applications such as advanced heat engine components, the need arises to accurately predict thermomechanical behavior that is inherently time-dependent and that is hereditary in the sense that the current behavior depends not only on current conditions but also on the material's thermomechanical history. Most current analytical life prediction methods for both subcritical crack growth and creep models use elastic stress fields to predict the time-dependent reliability response of components subjected to elevated service temperatures. Inelastic response at high temperatures has been well documented in the materials science literature for these material systems, but this issue has been ignored by the engineering design community. From a design engineer's perspective, it is imperative to emphasize that accurate predictions of time-dependent reliability demand accurate stress field information. Ceramic materials exhibit different time-dependent behavior in tension and compression. Thus, inelastic deformation models for ceramics must be constructed in a fashion that admits both sensitivity to hydrostatic stress and differing behavior in tension and compression. A number of constitutive theories for materials that exhibit sensitivity to the hydrostatic component of stress have been proposed that characterize deformation using time-independent classical plasticity as a foundation. However, none of these theories allow different behavior in tension and compression. In addition, these theories are somewhat lacking in that they are unable to capture the creep, relaxation, and rate-sensitive phenomena exhibited by ceramic materials at high temperatures. The objective of this effort at the NASA Lewis Research Center has been to formulate a macroscopic continuum theory that captures these time-dependent phenomena. Specifically, the effort has focused on inelastic deformation behavior associated

  1. Identification of the viscoelastic properties of soft materials at low frequency: performance, ill-conditioning and extrapolation capabilities of fractional and exponential models.

    PubMed

    Ciambella, J; Paolone, A; Vidoli, S

    2014-09-01

    We report about the experimental identification of viscoelastic constitutive models for frequencies ranging within 0-10Hz. Dynamic moduli data are fitted forseveral materials of interest to medical applications: liver tissue (Chatelin et al., 2011), bioadhesive gel (Andrews et al., 2005), spleen tissue (Nicolle et al., 2012) and synthetic elastomer (Osanaiye, 1996). These materials actually represent a rather wide class of soft viscoelastic materials which are usually subjected to low frequencies deformations. We also provide prescriptions for the correct extrapolation of the material behavior at higher frequencies. Indeed, while experimental tests are more easily carried out at low frequency, the identified viscoelastic models are often used outside the frequency range of the actual test. We consider two different classes of models according to their relaxation function: Debye models, whose kernel decays exponentially fast, and fractional models, including Cole-Cole, Davidson-Cole, Nutting and Havriliak-Negami, characterized by a slower decay rate of the material memory. Candidate constitutive models are hence rated according to the accurateness of the identification and to their robustness to extrapolation. It is shown that all kernels whose decay rate is too fast lead to a poor fitting and high errors when the material behavior is extrapolated to broader frequency ranges. Crown Copyright © 2014. Published by Elsevier Ltd. All rights reserved.

  2. User-Defined Material Model for Progressive Failure Analysis

    NASA Technical Reports Server (NTRS)

    Knight, Norman F. Jr.; Reeder, James R. (Technical Monitor)

    2006-01-01

    An overview of different types of composite material system architectures and a brief review of progressive failure material modeling methods used for structural analysis including failure initiation and material degradation are presented. Different failure initiation criteria and material degradation models are described that define progressive failure formulations. These progressive failure formulations are implemented in a user-defined material model (or UMAT) for use with the ABAQUS/Standard1 nonlinear finite element analysis tool. The failure initiation criteria include the maximum stress criteria, maximum strain criteria, the Tsai-Wu failure polynomial, and the Hashin criteria. The material degradation model is based on the ply-discounting approach where the local material constitutive coefficients are degraded. Applications and extensions of the progressive failure analysis material model address two-dimensional plate and shell finite elements and three-dimensional solid finite elements. Implementation details and use of the UMAT subroutine are described in the present paper. Parametric studies for composite structures are discussed to illustrate the features of the progressive failure modeling methods that have been implemented.

  3. Accurate mass measurement by matrix-assisted laser desorption/ionisation time-of-flight mass spectrometry. II. Measurement of negative radical ions using porphyrin and fullerene standard reference materials.

    PubMed

    Shao, Zhecheng; Wyatt, Mark F; Stein, Bridget K; Brenton, A Gareth

    2010-10-30

    A method for the accurate mass measurement of negative radical ions by matrix-assisted laser desorption/ionisation time-of-flight mass spectrometry (MALDI-TOFMS) is described. This is an extension to our previously described method for the accurate mass measurement of positive radical ions (Griffiths NW, Wyatt MF, Kean SD, Graham AE, Stein BK, Brenton AG. Rapid Commun. Mass Spectrom. 2010; 24: 1629). The porphyrin standard reference materials (SRMs) developed for positive mode measurements cannot be observed in negative ion mode, so fullerene and fluorinated porphyrin compounds were identified as effective SRMs. The method is of immediate practical use for the accurate mass measurement of functionalised fullerenes, for which negative ion MALDI-TOFMS is the principal mass spectrometry characterisation technique. This was demonstrated by the accurate mass measurement of six functionalised C(60) compounds. Copyright © 2010 John Wiley & Sons, Ltd.

  4. A Finite Element Model to Predict the Effect of Porosity on Elastic Modulus in Low-Porosity Materials

    NASA Astrophysics Data System (ADS)

    Morrissey, Liam S.; Nakhla, Sam

    2018-07-01

    The effect of porosity on elastic modulus in low-porosity materials is investigated. First, several models used to predict the reduction in elastic modulus due to porosity are compared with a compilation of experimental data to determine their ranges of validity and accuracy. The overlapping solid spheres model is found to be most accurate with the experimental data and valid between 3 and 10 pct porosity. Next, a FEM is developed with the objective of demonstrating that a macroscale plate with a center hole can be used to model the effect of microscale porosity on elastic modulus. The FEM agrees best with the overlapping solid spheres model and shows higher accuracy with experimental data than the overlapping solid spheres model.

  5. Cryogenic Model Materials

    NASA Technical Reports Server (NTRS)

    Kimmel, W. M.; Kuhn, N. S.; Berry, R. F.; Newman, J. A.

    2001-01-01

    An overview and status of current activities seeking alternatives to 200 grade 18Ni Steel CVM alloy for cryogenic wind tunnel models is presented. Specific improvements in material selection have been researched including availability, strength, fracture toughness and potential for use in transonic wind tunnel testing. Potential benefits from utilizing damage tolerant life-prediction methods, recently developed fatigue crack growth codes and upgraded NDE methods are also investigated. Two candidate alloys are identified and accepted for cryogenic/transonic wind tunnel models and hardware.

  6. A quantification model for the structure of clay materials.

    PubMed

    Tang, Liansheng; Sang, Haitao; Chen, Haokun; Sun, Yinlei; Zhang, Longjian

    2016-07-04

    In this paper, the quantification for clay structure is explicitly explained, and the approach and goals of quantification are also discussed. The authors consider that the purpose of the quantification for clay structure is to determine some parameters that can be used to quantitatively characterize the impact of clay structure on the macro-mechanical behaviour. According to the system theory and the law of energy conservation, a quantification model for the structure characteristics of clay materials is established and three quantitative parameters (i.e., deformation structure potential, strength structure potential and comprehensive structure potential) are proposed. And the corresponding tests are conducted. The experimental results show that these quantitative parameters can accurately reflect the influence of clay structure on the deformation behaviour, strength behaviour and the relative magnitude of structural influence on the above two quantitative parameters, respectively. These quantitative parameters have explicit mechanical meanings, and can be used to characterize the structural influences of clay on its mechanical behaviour.

  7. Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

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

    Dral, Pavlo O.; von Lilienfeld, O. Anatole; Thiel, Walter

    2015-05-12

    We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that can be used for adapting SQC parameters to reflect changes in molecular composition and geometry. The ML-SQC approach allows the automatic tuning of SQC parameters for individual molecules, thereby improving the accuracy without deteriorating transferability to molecules with molecular descriptors very different from those in the training set. The performance of this approach is demonstrated for the semiempiricalmore » OM2 method using a set of 6095 constitutional isomers C7H10O2, for which accurate ab initio atomization enthalpies are available. The ML-OM2 results show improved average accuracy and a much reduced error range compared with those of standard OM2 results, with mean absolute errors in atomization enthalpies dropping from 6.3 to 1.7 kcal/mol. They are also found to be superior to the results from specific OM2 reparameterizations (rOM2) for the same set of isomers. The ML-SQC approach thus holds promise for fast and reasonably accurate high-throughput screening of materials and molecules.« less

  8. Machine learning of parameters for accurate semiempirical quantum chemical calculations

    DOE PAGES

    Dral, Pavlo O.; von Lilienfeld, O. Anatole; Thiel, Walter

    2015-04-14

    We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that can be used for adapting SQC parameters to reflect changes in molecular composition and geometry. The ML-SQC approach allows the automatic tuning of SQC parameters for individual molecules, thereby improving the accuracy without deteriorating transferability to molecules with molecular descriptors very different from those in the training set. The performance of this approach is demonstrated for the semiempiricalmore » OM2 method using a set of 6095 constitutional isomers C 7H 10O 2, for which accurate ab initio atomization enthalpies are available. The ML-OM2 results show improved average accuracy and a much reduced error range compared with those of standard OM2 results, with mean absolute errors in atomization enthalpies dropping from 6.3 to 1.7 kcal/mol. They are also found to be superior to the results from specific OM2 reparameterizations (rOM2) for the same set of isomers. The ML-SQC approach thus holds promise for fast and reasonably accurate high-throughput screening of materials and molecules.« less

  9. 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.

  10. Aerospace Materials Process Modelling

    DTIC Science & Technology

    1988-08-01

    development of advanced technologies for the fabrication of close-tolerance parts, in conjunction with the development of advanced materials, plays a key...1883. 17. Gegel, H. L., et al., "Materials Modeling and Intrinsic Workability for Simulation of Bulk Deformiti6n," Advanced Technology of Plasticity, Vol...process in the last three decades. As a result of technological advances gained in aerospace industry there has been an increasing demand for the

  11. Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

    DOE PAGES

    Tao, Jianmin; Rappe, Andrew M.

    2016-01-20

    Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C 6 alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C 8 and C 10 between small molecules. We findmore » that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C 8 and 7% for C 10. As a result, inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.« less

  12. Analysis and Characterization of Damage Utilizing an Orthotropic Generalized Composite Material Model Suitable for Use in Impact Problems

    NASA Technical Reports Server (NTRS)

    Goldberg, Robert K.; Carney, Kelly S.; DuBois, Paul; Hoffarth, Canio; Rajan, Subramaniam; Blankenhorn, Gunther

    2016-01-01

    The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites under impact conditions is becoming critical as these materials are gaining increased usage in the aerospace and automotive communities. In order to address a series of issues identified by the aerospace community as being desirable to include in a next generation composite impact model, an orthotropic, macroscopic constitutive model incorporating both plasticity and damage suitable for implementation within the commercial LS-DYNA computer code is being developed. The plasticity model is based on extending the Tsai-Wu composite failure model into a strain hardening-based orthotropic plasticity model with a non-associative flow rule. The evolution of the yield surface is determined based on tabulated stress-strain curves in the various normal and shear directions and is tracked using the effective plastic strain. To compute the evolution of damage, a strain equivalent semi-coupled formulation is used in which a load in one direction results in a stiffness reduction in multiple material coordinate directions. A detailed analysis is carried out to ensure that the strain equivalence assumption is appropriate for the derived plasticity and damage formulations that are employed in the current model. Procedures to develop the appropriate input curves for the damage model are presented and the process required to develop an appropriate characterization test matrix is discussed

  13. Analysis and Characterization of Damage Utilizing an Orthotropic Generalized Composite Material Model Suitable for Use in Impact Problems

    NASA Technical Reports Server (NTRS)

    Goldberg, Robert K.; Carney, Kelly S.; DuBois, Paul; Hoffarth, Canio; Rajan, Subramaniam; Blankenhorn, Gunther

    2016-01-01

    The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites under impact conditions is becoming critical as these materials are gaining increased usage in the aerospace and automotive communities. In order to address a series of issues identified by the aerospace community as being desirable to include in a next generation composite impact model, an orthotropic, macroscopic constitutive model incorporating both plasticity and damage suitable for implementation within the commercial LS-DYNA computer code is being developed. The plasticity model is based on extending the Tsai-Wu composite failure model into a strain hardening-based orthotropic plasticity model with a non-associative flow rule. The evolution of the yield surface is determined based on tabulated stress-strain curves in the various normal and shear directions and is tracked using the effective plastic strain. To compute the evolution of damage, a strain equivalent semi-coupled formulation is used in which a load in one direction results in a stiffness reduction in multiple material coordinate directions. A detailed analysis is carried out to ensure that the strain equivalence assumption is appropriate for the derived plasticity and damage formulations that are employed in the current model. Procedures to develop the appropriate input curves for the damage model are presented and the process required to develop an appropriate characterization test matrix is discussed.

  14. Materials and techniques for model construction

    NASA Technical Reports Server (NTRS)

    Wigley, D. A.

    1985-01-01

    The problems confronting the designer of models for cryogenic wind tunnel models are discussed with particular reference to the difficulties in obtaining appropriate data on the mechanical and physical properties of candidate materials and their fabrication technologies. The relationship between strength and toughness of alloys is discussed in the context of maximizing both and avoiding the problem of dimensional and microstructural instability. All major classes of materials used in model construction are considered in some detail and in the Appendix selected numerical data is given for the most relevant materials. The stepped-specimen program to investigate stress-induced dimensional changes in alloys is discussed in detail together with interpretation of the initial results. The methods used to bond model components are considered with particular reference to the selection of filler alloys and temperature cycles to avoid microstructural degradation and loss of mechanical properties.

  15. Computational Materials: Modeling and Simulation of Nanostructured Materials and Systems

    NASA Technical Reports Server (NTRS)

    Gates, Thomas S.; Hinkley, Jeffrey A.

    2003-01-01

    The paper provides details on the structure and implementation of the Computational Materials program at the NASA Langley Research Center. Examples are given that illustrate the suggested approaches to predicting the behavior and influencing the design of nanostructured materials such as high-performance polymers, composites, and nanotube-reinforced polymers. Primary simulation and measurement methods applicable to multi-scale modeling are outlined. Key challenges including verification and validation of models are highlighted and discussed within the context of NASA's broad mission objectives.

  16. Development and application of accurate analytical models for single active electron potentials

    NASA Astrophysics Data System (ADS)

    Miller, Michelle; Jaron-Becker, Agnieszka; Becker, Andreas

    2015-05-01

    The single active electron (SAE) approximation is a theoretical model frequently employed to study scenarios in which inner-shell electrons may productively be treated as frozen spectators to a physical process of interest, and accurate analytical approximations for these potentials are sought as a useful simulation tool. Density function theory is often used to construct a SAE potential, requiring that a further approximation for the exchange correlation functional be enacted. In this study, we employ the Krieger, Li, and Iafrate (KLI) modification to the optimized-effective-potential (OEP) method to reduce the complexity of the problem to the straightforward solution of a system of linear equations through simple arguments regarding the behavior of the exchange-correlation potential in regions where a single orbital dominates. We employ this method for the solution of atomic and molecular potentials, and use the resultant curve to devise a systematic construction for highly accurate and useful analytical approximations for several systems. Supported by the U.S. Department of Energy (Grant No. DE-FG02-09ER16103), and the U.S. National Science Foundation (Graduate Research Fellowship, Grants No. PHY-1125844 and No. PHY-1068706).

  17. Process modeling for carbon-phenolic nozzle materials

    NASA Technical Reports Server (NTRS)

    Letson, Mischell A.; Bunker, Robert C.; Remus, Walter M., III; Clinton, R. G.

    1989-01-01

    A thermochemical model based on the SINDA heat transfer program is developed for carbon-phenolic nozzle material processes. The model can be used to optimize cure cycles and to predict material properties based on the types of materials and the process by which these materials are used to make nozzle components. Chemical kinetic constants for Fiberite MX4926 were determined so that optimization of cure cycles for the current Space Shuttle Solid Rocket Motor nozzle rings can be determined.

  18. A material sensitivity study on the accuracy of deformable organ registration using linear biomechanical models

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

    Chi, Y.; Liang, J.; Yan, D.

    2006-02-15

    Model-based deformable organ registration techniques using the finite element method (FEM) have recently been investigated intensively and applied to image-guided adaptive radiotherapy (IGART). These techniques assume that human organs are linearly elastic material, and their mechanical properties are predetermined. Unfortunately, the accurate measurement of the tissue material properties is challenging and the properties usually vary between patients. A common issue is therefore the achievable accuracy of the calculation due to the limited access to tissue elastic material constants. In this study, we performed a systematic investigation on this subject based on tissue biomechanics and computer simulations to establish the relationshipsmore » between achievable registration accuracy and tissue mechanical and organ geometrical properties. Primarily we focused on image registration for three organs: rectal wall, bladder wall, and prostate. The tissue anisotropy due to orientation preference in tissue fiber alignment is captured by using an orthotropic or a transversely isotropic elastic model. First we developed biomechanical models for the rectal wall, bladder wall, and prostate using simplified geometries and investigated the effect of varying material parameters on the resulting organ deformation. Then computer models based on patient image data were constructed, and image registrations were performed. The sensitivity of registration errors was studied by perturbating the tissue material properties from their mean values while fixing the boundary conditions. The simulation results demonstrated that registration error for a subvolume increases as its distance from the boundary increases. Also, a variable associated with material stability was found to be a dominant factor in registration accuracy in the context of material uncertainty. For hollow thin organs such as rectal walls and bladder walls, the registration errors are limited. Given 30% in material

  19. A Critical Review for Developing Accurate and Dynamic Predictive Models Using Machine Learning Methods in Medicine and Health Care.

    PubMed

    Alanazi, Hamdan O; Abdullah, Abdul Hanan; Qureshi, Kashif Naseer

    2017-04-01

    Recently, Artificial Intelligence (AI) has been used widely in medicine and health care sector. In machine learning, the classification or prediction is a major field of AI. Today, the study of existing predictive models based on machine learning methods is extremely active. Doctors need accurate predictions for the outcomes of their patients' diseases. In addition, for accurate predictions, timing is another significant factor that influences treatment decisions. In this paper, existing predictive models in medicine and health care have critically reviewed. Furthermore, the most famous machine learning methods have explained, and the confusion between a statistical approach and machine learning has clarified. A review of related literature reveals that the predictions of existing predictive models differ even when the same dataset is used. Therefore, existing predictive models are essential, and current methods must be improved.

  20. Highly accurate thickness measurement of multi-layered automotive paints using terahertz technology

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

    Krimi, Soufiene; Beigang, René; Klier, Jens

    2016-07-11

    In this contribution, we present a highly accurate approach for thickness measurements of multi-layered automotive paints using terahertz time domain spectroscopy in reflection geometry. The proposed method combines the benefits of a model-based material parameters extraction method to calibrate the paint coatings, a generalized Rouard's method to simulate the terahertz radiation behavior within arbitrary thin films, and the robustness of a powerful evolutionary optimization algorithm to increase the sensitivity of the minimum thickness measurement limit. Within the framework of this work, a self-calibration model is introduced, which takes into consideration the real industrial challenges such as the effect of wet-on-wetmore » spray in the painting process.« less

  1. Accurate Monte Carlo modeling of cyclotrons for optimization of shielding and activation calculations in the biomedical field

    NASA Astrophysics Data System (ADS)

    Infantino, Angelo; Marengo, Mario; Baschetti, Serafina; Cicoria, Gianfranco; Longo Vaschetto, Vittorio; Lucconi, Giulia; Massucci, Piera; Vichi, Sara; Zagni, Federico; Mostacci, Domiziano

    2015-11-01

    Biomedical cyclotrons for production of Positron Emission Tomography (PET) radionuclides and radiotherapy with hadrons or ions are widely diffused and established in hospitals as well as in industrial facilities and research sites. Guidelines for site planning and installation, as well as for radiation protection assessment, are given in a number of international documents; however, these well-established guides typically offer analytic methods of calculation of both shielding and materials activation, in approximate or idealized geometry set up. The availability of Monte Carlo codes with accurate and up-to-date libraries for transport and interactions of neutrons and charged particles at energies below 250 MeV, together with the continuously increasing power of nowadays computers, makes systematic use of simulations with realistic geometries possible, yielding equipment and site specific evaluation of the source terms, shielding requirements and all quantities relevant to radiation protection. In this work, the well-known Monte Carlo code FLUKA was used to simulate two representative models of cyclotron for PET radionuclides production, including their targetry; and one type of proton therapy cyclotron including the energy selection system. Simulations yield estimates of various quantities of radiological interest, including the effective dose distribution around the equipment, the effective number of neutron produced per incident proton and the activation of target materials, the structure of the cyclotron, the energy degrader, the vault walls and the soil. The model was validated against experimental measurements and comparison with well-established reference data. Neutron ambient dose equivalent H*(10) was measured around a GE PETtrace cyclotron: an average ratio between experimental measurement and simulations of 0.99±0.07 was found. Saturation yield of 18F, produced by the well-known 18O(p,n)18F reaction, was calculated and compared with the IAEA recommended

  2. Cross hole GPR traveltime inversion using a fast and accurate neural network as a forward model

    NASA Astrophysics Data System (ADS)

    Mejer Hansen, Thomas

    2017-04-01

    Probabilistic formulated inverse problems can be solved using Monte Carlo based sampling methods. In principle both advanced prior information, such as based on geostatistics, and complex non-linear forward physical models can be considered. However, in practice these methods can be associated with huge computational costs that in practice limit their application. This is not least due to the computational requirements related to solving the forward problem, where the physical response of some earth model has to be evaluated. Here, it is suggested to replace a numerical complex evaluation of the forward problem, with a trained neural network that can be evaluated very fast. This will introduce a modeling error, that is quantified probabilistically such that it can be accounted for during inversion. This allows a very fast and efficient Monte Carlo sampling of the solution to an inverse problem. We demonstrate the methodology for first arrival travel time inversion of cross hole ground-penetrating radar (GPR) data. An accurate forward model, based on 2D full-waveform modeling followed by automatic travel time picking, is replaced by a fast neural network. This provides a sampling algorithm three orders of magnitude faster than using the full forward model, and considerably faster, and more accurate, than commonly used approximate forward models. The methodology has the potential to dramatically change the complexity of the types of inverse problems that can be solved using non-linear Monte Carlo sampling techniques.

  3. Improved image quality in pinhole SPECT by accurate modeling of the point spread function in low magnification systems

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

    Pino, Francisco; Roé, Nuria; Aguiar, Pablo, E-mail: pablo.aguiar.fernandez@sergas.es

    2015-02-15

    Purpose: Single photon emission computed tomography (SPECT) has become an important noninvasive imaging technique in small-animal research. Due to the high resolution required in small-animal SPECT systems, the spatially variant system response needs to be included in the reconstruction algorithm. Accurate modeling of the system response should result in a major improvement in the quality of reconstructed images. The aim of this study was to quantitatively assess the impact that an accurate modeling of spatially variant collimator/detector response has on image-quality parameters, using a low magnification SPECT system equipped with a pinhole collimator and a small gamma camera. Methods: Threemore » methods were used to model the point spread function (PSF). For the first, only the geometrical pinhole aperture was included in the PSF. For the second, the septal penetration through the pinhole collimator was added. In the third method, the measured intrinsic detector response was incorporated. Tomographic spatial resolution was evaluated and contrast, recovery coefficients, contrast-to-noise ratio, and noise were quantified using a custom-built NEMA NU 4–2008 image-quality phantom. Results: A high correlation was found between the experimental data corresponding to intrinsic detector response and the fitted values obtained by means of an asymmetric Gaussian distribution. For all PSF models, resolution improved as the distance from the point source to the center of the field of view increased and when the acquisition radius diminished. An improvement of resolution was observed after a minimum of five iterations when the PSF modeling included more corrections. Contrast, recovery coefficients, and contrast-to-noise ratio were better for the same level of noise in the image when more accurate models were included. Ring-type artifacts were observed when the number of iterations exceeded 12. Conclusions: Accurate modeling of the PSF improves resolution, contrast, and

  4. Do dual-route models accurately predict reading and spelling performance in individuals with acquired alexia and agraphia?

    PubMed

    Rapcsak, Steven Z; Henry, Maya L; Teague, Sommer L; Carnahan, Susan D; Beeson, Pélagie M

    2007-06-18

    Coltheart and co-workers [Castles, A., Bates, T. C., & Coltheart, M. (2006). John Marshall and the developmental dyslexias. Aphasiology, 20, 871-892; Coltheart, M., Rastle, K., Perry, C., Langdon, R., & Ziegler, J. (2001). DRC: A dual route cascaded model of visual word recognition and reading aloud. Psychological Review, 108, 204-256] have demonstrated that an equation derived from dual-route theory accurately predicts reading performance in young normal readers and in children with reading impairment due to developmental dyslexia or stroke. In this paper, we present evidence that the dual-route equation and a related multiple regression model also accurately predict both reading and spelling performance in adult neurological patients with acquired alexia and agraphia. These findings provide empirical support for dual-route theories of written language processing.

  5. Fast and accurate computation of system matrix for area integral model-based algebraic reconstruction technique

    NASA Astrophysics Data System (ADS)

    Zhang, Shunli; Zhang, Dinghua; Gong, Hao; Ghasemalizadeh, Omid; Wang, Ge; Cao, Guohua

    2014-11-01

    Iterative algorithms, such as the algebraic reconstruction technique (ART), are popular for image reconstruction. For iterative reconstruction, the area integral model (AIM) is more accurate for better reconstruction quality than the line integral model (LIM). However, the computation of the system matrix for AIM is more complex and time-consuming than that for LIM. Here, we propose a fast and accurate method to compute the system matrix for AIM. First, we calculate the intersection of each boundary line of a narrow fan-beam with pixels in a recursive and efficient manner. Then, by grouping the beam-pixel intersection area into six types according to the slopes of the two boundary lines, we analytically compute the intersection area of the narrow fan-beam with the pixels in a simple algebraic fashion. Overall, experimental results show that our method is about three times faster than the Siddon algorithm and about two times faster than the distance-driven model (DDM) in computation of the system matrix. The reconstruction speed of our AIM-based ART is also faster than the LIM-based ART that uses the Siddon algorithm and DDM-based ART, for one iteration. The fast reconstruction speed of our method was accomplished without compromising the image quality.

  6. An improved interfacial bonding model for material interface modeling

    PubMed Central

    Lin, Liqiang; Wang, Xiaodu; Zeng, Xiaowei

    2016-01-01

    An improved interfacial bonding model was proposed from potential function point of view to investigate interfacial interactions in polycrystalline materials. It characterizes both attractive and repulsive interfacial interactions and can be applied to model different material interfaces. The path dependence of work-of-separation study indicates that the transformation of separation work is smooth in normal and tangential direction and the proposed model guarantees the consistency of the cohesive constitutive model. The improved interfacial bonding model was verified through a simple compression test in a standard hexagonal structure. The error between analytical solutions and numerical results from the proposed model is reasonable in linear elastic region. Ultimately, we investigated the mechanical behavior of extrafibrillar matrix in bone and the simulation results agreed well with experimental observations of bone fracture. PMID:28584343

  7. Optimization of 3D Print Material for the Recreation of Patient-Specific Temporal Bone Models.

    PubMed

    Haffner, Max; Quinn, Austin; Hsieh, Tsung-Yen; Strong, E Bradley; Steele, Toby

    2018-05-01

    Identify the 3D printed material that most accurately recreates the visual, tactile, and kinesthetic properties of human temporal bone Subjects and Methods: Fifteen study participants with an average of 3.6 years of postgraduate training and 56.5 temporal bone (TB) procedures participated. Each participant performed a mastoidectomy on human cadaveric TB and five 3D printed TBs of different materials. After drilling each unique material, participants completed surveys to assess each model's appearance and physical likeness on a Likert scale from 0 to 10 (0 = poorly representative, 10 = completely life-like). The 3D models were acquired by computed tomography (CT) imaging and segmented using 3D Slicer software. Polyethylene terephthalate (PETG) had the highest average survey response for haptic feedback (HF) and appearance, scoring 8.3 (SD = 1.7) and 7.6 (SD = 1.5), respectively. The remaining plastics scored as follows for HF and appearance: polylactic acid (PLA) averaged 7.4 and 7.6, acrylonitrile butadiene styrene (ABS) 7.1 and 7.2, polycarbonate (PC) 7.4 and 3.9, and nylon 5.6 and 6.7. A PETG 3D printed temporal bone models performed the best for realistic appearance and HF as compared with PLA, ABS, PC, and nylon. The PLA and ABS were reliable alternatives that also performed well with both measures.

  8. Material modeling of biofilm mechanical properties.

    PubMed

    Laspidou, C S; Spyrou, L A; Aravas, N; Rittmann, B E

    2014-05-01

    A biofilm material model and a procedure for numerical integration are developed in this article. They enable calculation of a composite Young's modulus that varies in the biofilm and evolves with deformation. The biofilm-material model makes it possible to introduce a modeling example, produced by the Unified Multi-Component Cellular Automaton model, into the general-purpose finite-element code ABAQUS. Compressive, tensile, and shear loads are imposed, and the way the biofilm mechanical properties evolve is assessed. Results show that the local values of Young's modulus increase under compressive loading, since compression results in the voids "closing," thus making the material stiffer. For the opposite reason, biofilm stiffness decreases when tensile loads are imposed. Furthermore, the biofilm is more compliant in shear than in compression or tension due to the how the elastic shear modulus relates to Young's modulus. Copyright © 2014 Elsevier Inc. All rights reserved.

  9. Tissue Anisotropy Modeling Using Soft Composite Materials.

    PubMed

    Chanda, Arnab; Callaway, Christian

    2018-01-01

    Soft tissues in general exhibit anisotropic mechanical behavior, which varies in three dimensions based on the location of the tissue in the body. In the past, there have been few attempts to numerically model tissue anisotropy using composite-based formulations (involving fibers embedded within a matrix material). However, so far, tissue anisotropy has not been modeled experimentally. In the current work, novel elastomer-based soft composite materials were developed in the form of experimental test coupons, to model the macroscopic anisotropy in tissue mechanical properties. A soft elastomer matrix was fabricated, and fibers made of a stiffer elastomer material were embedded within the matrix material to generate the test coupons. The coupons were tested on a mechanical testing machine, and the resulting stress-versus-stretch responses were studied. The fiber volume fraction (FVF), fiber spacing, and orientations were varied to estimate the changes in the mechanical responses. The mechanical behavior of the soft composites was characterized using hyperelastic material models such as Mooney-Rivlin's, Humphrey's, and Veronda-Westmann's model and also compared with the anisotropic mechanical behavior of the human skin, pelvic tissues, and brain tissues. This work lays the foundation for the experimental modelling of tissue anisotropy, which combined with microscopic studies on tissues can lead to refinements in the simulation of localized fiber distribution and orientations, and enable the development of biofidelic anisotropic tissue phantom materials for various tissue engineering and testing applications.

  10. Tissue Anisotropy Modeling Using Soft Composite Materials

    PubMed Central

    Callaway, Christian

    2018-01-01

    Soft tissues in general exhibit anisotropic mechanical behavior, which varies in three dimensions based on the location of the tissue in the body. In the past, there have been few attempts to numerically model tissue anisotropy using composite-based formulations (involving fibers embedded within a matrix material). However, so far, tissue anisotropy has not been modeled experimentally. In the current work, novel elastomer-based soft composite materials were developed in the form of experimental test coupons, to model the macroscopic anisotropy in tissue mechanical properties. A soft elastomer matrix was fabricated, and fibers made of a stiffer elastomer material were embedded within the matrix material to generate the test coupons. The coupons were tested on a mechanical testing machine, and the resulting stress-versus-stretch responses were studied. The fiber volume fraction (FVF), fiber spacing, and orientations were varied to estimate the changes in the mechanical responses. The mechanical behavior of the soft composites was characterized using hyperelastic material models such as Mooney-Rivlin's, Humphrey's, and Veronda-Westmann's model and also compared with the anisotropic mechanical behavior of the human skin, pelvic tissues, and brain tissues. This work lays the foundation for the experimental modelling of tissue anisotropy, which combined with microscopic studies on tissues can lead to refinements in the simulation of localized fiber distribution and orientations, and enable the development of biofidelic anisotropic tissue phantom materials for various tissue engineering and testing applications. PMID:29853996

  11. 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.

  12. On the Influence of Material Parameters in a Complex Material Model for Powder Compaction

    NASA Astrophysics Data System (ADS)

    Staf, Hjalmar; Lindskog, Per; Andersson, Daniel C.; Larsson, Per-Lennart

    2016-10-01

    Parameters in a complex material model for powder compaction, based on a continuum mechanics approach, are evaluated using real insert geometries. The parameter sensitivity with respect to density and stress after compaction, pertinent to a wide range of geometries, is studied in order to investigate completeness and limitations of the material model. Finite element simulations with varied material parameters are used to build surrogate models for the sensitivity study. The conclusion from this analysis is that a simplification of the material model is relevant, especially for simple insert geometries. Parameters linked to anisotropy and the plastic strain evolution angle have a small impact on the final result.

  13. A Weibull statistics-based lignocellulose saccharification model and a built-in parameter accurately predict lignocellulose hydrolysis performance.

    PubMed

    Wang, Mingyu; Han, Lijuan; Liu, Shasha; Zhao, Xuebing; Yang, Jinghua; Loh, Soh Kheang; Sun, Xiaomin; Zhang, Chenxi; Fang, Xu

    2015-09-01

    Renewable energy from lignocellulosic biomass has been deemed an alternative to depleting fossil fuels. In order to improve this technology, we aim to develop robust mathematical models for the enzymatic lignocellulose degradation process. By analyzing 96 groups of previously published and newly obtained lignocellulose saccharification results and fitting them to Weibull distribution, we discovered Weibull statistics can accurately predict lignocellulose saccharification data, regardless of the type of substrates, enzymes and saccharification conditions. A mathematical model for enzymatic lignocellulose degradation was subsequently constructed based on Weibull statistics. Further analysis of the mathematical structure of the model and experimental saccharification data showed the significance of the two parameters in this model. In particular, the λ value, defined the characteristic time, represents the overall performance of the saccharification system. This suggestion was further supported by statistical analysis of experimental saccharification data and analysis of the glucose production levels when λ and n values change. In conclusion, the constructed Weibull statistics-based model can accurately predict lignocellulose hydrolysis behavior and we can use the λ parameter to assess the overall performance of enzymatic lignocellulose degradation. Advantages and potential applications of the model and the λ value in saccharification performance assessment were discussed. Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Modeling of laser interactions with composite materials

    DOE PAGES

    Rubenchik, Alexander M.; Boley, Charles D.

    2013-05-07

    In this study, we develop models of laser interactions with composite materials consisting of fibers embedded within a matrix. A ray-trace model is shown to determine the absorptivity, absorption depth, and optical power enhancement within the material, as well as the angular distribution of the reflected light. We also develop a macroscopic model, which provides physical insight and overall results. We show that the parameters in this model can be determined from the ray trace model.

  15. Accurate modeling and inversion of electrical resistivity data in the presence of metallic infrastructure with known location and dimension

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

    Johnson, Timothy C.; Wellman, Dawn M.

    2015-06-26

    Electrical resistivity tomography (ERT) has been widely used in environmental applications to study processes associated with subsurface contaminants and contaminant remediation. Anthropogenic alterations in subsurface electrical conductivity associated with contamination often originate from highly industrialized areas with significant amounts of buried metallic infrastructure. The deleterious influence of such infrastructure on imaging results generally limits the utility of ERT where it might otherwise prove useful for subsurface investigation and monitoring. In this manuscript we present a method of accurately modeling the effects of buried conductive infrastructure within the forward modeling algorithm, thereby removing them from the inversion results. The method ismore » implemented in parallel using immersed interface boundary conditions, whereby the global solution is reconstructed from a series of well-conditioned partial solutions. Forward modeling accuracy is demonstrated by comparison with analytic solutions. Synthetic imaging examples are used to investigate imaging capabilities within a subsurface containing electrically conductive buried tanks, transfer piping, and well casing, using both well casings and vertical electrode arrays as current sources and potential measurement electrodes. Results show that, although accurate infrastructure modeling removes the dominating influence of buried metallic features, the presence of metallic infrastructure degrades imaging resolution compared to standard ERT imaging. However, accurate imaging results may be obtained if electrodes are appropriately located.« less

  16. Accurate determination of complex materials coefficients of piezoelectric resonators.

    PubMed

    Du, Xiao-Hong; Wang, Qing-Ming; Uchino, Kenji

    2003-03-01

    This paper presents a method of accurately determining the complex piezoelectric and elastic coefficients of piezoelectric ceramic resonators from the measurement of the normalized electric admittance, Y, which is electric admittance Y of piezoelectric resonator normalized by the angular frequency omega. The coefficients are derived from the measurements near three special frequency points that correspond to the maximum and the minimum normalized susceptance (B) and the maximum normalized conductance (G). The complex elastic coefficient is determined from the frequencies at these points, and the real and imaginary parts of the piezoelectric coefficient are related to the derivative of the susceptance with respect to the frequency and the asymmetry of the conductance, respectively, near the maximum conductance point. The measurements for some lead zirconate titanate (PZT) based ceramics are used as examples to demonstrate the calculation and experimental procedures and the comparisons with the standard methods.

  17. 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.

  18. Accurate Modeling of Dark-Field Scattering Spectra of Plasmonic Nanostructures.

    PubMed

    Jiang, Liyong; Yin, Tingting; Dong, Zhaogang; Liao, Mingyi; Tan, Shawn J; Goh, Xiao Ming; Allioux, David; Hu, Hailong; Li, Xiangyin; Yang, Joel K W; Shen, Zexiang

    2015-10-27

    Dark-field microscopy is a widely used tool for measuring the optical resonance of plasmonic nanostructures. However, current numerical methods for simulating the dark-field scattering spectra were carried out with plane wave illumination either at normal incidence or at an oblique angle from one direction. In actual experiments, light is focused onto the sample through an annular ring within a range of glancing angles. In this paper, we present a theoretical model capable of accurately simulating the dark-field light source with an annular ring. Simulations correctly reproduce a counterintuitive blue shift in the scattering spectra from gold nanodisks with a diameter beyond 140 nm. We believe that our proposed simulation method can be potentially applied as a general tool capable of simulating the dark-field scattering spectra of plasmonic nanostructures as well as other dielectric nanostructures with sizes beyond the quasi-static limit.

  19. Parameter identification of hyperelastic material properties of the heel pad based on an analytical contact mechanics model of a spherical indentation.

    PubMed

    Suzuki, Ryo; Ito, Kohta; Lee, Taeyong; Ogihara, Naomichi

    2017-01-01

    Accurate identification of the material properties of the plantar soft tissue is important for computer-aided analysis of foot pathologies and design of therapeutic footwear interventions based on subject-specific models of the foot. However, parameter identification of the hyperelastic material properties of plantar soft tissues usually requires an inverse finite element analysis due to the lack of a practical contact model of the indentation test. In the present study, we derive an analytical contact model of a spherical indentation test in order to directly estimate the material properties of the plantar soft tissue. Force-displacement curves of the heel pads are obtained through an indentation experiment. The experimental data are fit to the analytical stress-strain solution of the spherical indentation in order to obtain the parameters. A spherical indentation approach successfully predicted the non-linear material properties of the heel pad without iterative finite element calculation. The force-displacement curve obtained in the present study was found to be situated lower than those identified in previous studies. The proposed framework for identifying the hyperelastic material parameters may facilitate the development of subject-specific FE modeling of the foot for possible clinical and ergonomic applications. Copyright © 2016 Elsevier Ltd. All rights reserved.

  20. Computational Modeling of Interfacial Behaviors in Nanocomposite Materials

    PubMed Central

    Lin, Liqiang; Wang, Xiaodu; Zeng, Xiaowei

    2017-01-01

    Towards understanding the bulk material response in nanocomposites, an interfacial zone model was proposed to define a variety of material interface behaviors (e.g. brittle, ductile, rubber-like, elastic-perfectly plastic behavior etc.). It also has the capability to predict bulk material response though independently control of the interface properties (e.g. stiffness, strength, toughness). The mechanical response of granular nanocomposite (i.e. nacre) was investigated through modeling the “relatively soft” organic interface as an interfacial zone among “hard” mineral tablets and simulation results were compared with experimental measurements of stress-strain curves in tension and compression tests. Through modeling varies material interfaces, we found out that the bulk material response of granular nanocomposite was regulated by the interfacial behaviors. This interfacial zone model provides a possible numerical tool for qualitatively understanding of structure-property relationships through material interface design. PMID:28983123

  1. Timoshenko beam model for chiral materials

    NASA Astrophysics Data System (ADS)

    Ma, T. Y.; Wang, Y. N.; Yuan, L.; Wang, J. S.; Qin, Q. H.

    2017-12-01

    Natural and artificial chiral materials such as deoxyribonucleic acid (DNA), chromatin fibers, flagellar filaments, chiral nanotubes, and chiral lattice materials widely exist. Due to the chirality of intricately helical or twisted microstructures, such materials hold great promise for use in diverse applications in smart sensors and actuators, force probes in biomedical engineering, structural elements for absorption of microwaves and elastic waves, etc. In this paper, a Timoshenko beam model for chiral materials is developed based on noncentrosymmetric micropolar elasticity theory. The governing equations and boundary conditions for a chiral beam problem are derived using the variational method and Hamilton's principle. The static bending and free vibration problem of a chiral beam are investigated using the proposed model. It is found that chirality can significantly affect the mechanical behavior of beams, making materials more flexible compared with nonchiral counterparts, inducing coupled twisting deformation, relatively larger deflection, and lower natural frequency. This study is helpful not only for understanding the mechanical behavior of chiral materials such as DNA and chromatin fibers and characterizing their mechanical properties, but also for the design of hierarchically structured chiral materials.

  2. Timoshenko beam model for chiral materials

    NASA Astrophysics Data System (ADS)

    Ma, T. Y.; Wang, Y. N.; Yuan, L.; Wang, J. S.; Qin, Q. H.

    2018-06-01

    Natural and artificial chiral materials such as deoxyribonucleic acid (DNA), chromatin fibers, flagellar filaments, chiral nanotubes, and chiral lattice materials widely exist. Due to the chirality of intricately helical or twisted microstructures, such materials hold great promise for use in diverse applications in smart sensors and actuators, force probes in biomedical engineering, structural elements for absorption of microwaves and elastic waves, etc. In this paper, a Timoshenko beam model for chiral materials is developed based on noncentrosymmetric micropolar elasticity theory. The governing equations and boundary conditions for a chiral beam problem are derived using the variational method and Hamilton's principle. The static bending and free vibration problem of a chiral beam are investigated using the proposed model. It is found that chirality can significantly affect the mechanical behavior of beams, making materials more flexible compared with nonchiral counterparts, inducing coupled twisting deformation, relatively larger deflection, and lower natural frequency. This study is helpful not only for understanding the mechanical behavior of chiral materials such as DNA and chromatin fibers and characterizing their mechanical properties, but also for the design of hierarchically structured chiral materials.

  3. Advanced numerical models and material characterisation techniques for composite materials subject to impact and shock wave loading

    NASA Astrophysics Data System (ADS)

    Clegg, R. A.; White, D. M.; Hayhurst, C.; Ridel, W.; Harwick, W.; Hiermaier, S.

    2003-09-01

    The development and validation of an advanced material model for orthotropic materials, such as fibre reinforced composites, is described. The model is specifically designed to facilitate the numerical simulation of impact and shock wave propagation through orthotropic materials and the prediction of subsequent material damage. Initial development of the model concentrated on correctly representing shock wave propagation in composite materials under high and hypervelocity impact conditions [1]. This work has now been extended to further concentrate on the development of improved numerical models and material characterisation techniques for the prediction of damage, including residual strength, in fibre reinforced composite materials. The work is focussed on Kevlar-epoxy however materials such as CFRP are also being considered. The paper describes our most recent activities in relation to the implementation of advanced material modelling options in this area. These enable refined non-liner directional characteristics of composite materials to be modelled, in addition to the correct thermodynamic response under shock wave loading. The numerical work is backed by an extensive experimental programme covering a wide range of static and dynamic tests to facilitate derivation of model input data and to validate the predicted material response. Finally, the capability of the developing composite material model is discussed in relation to a hypervelocity impact problem.

  4. Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials

    NASA Astrophysics Data System (ADS)

    Callewaert, Vincent; Saniz, Rolando; Barbiellini, Bernardo; Bansil, Arun; Partoens, Bart

    2017-08-01

    We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.

  5. Modeling ready biodegradability of fragrance materials.

    PubMed

    Ceriani, Lidia; Papa, Ester; Kovarich, Simona; Boethling, Robert; Gramatica, Paola

    2015-06-01

    In the present study, quantitative structure activity relationships were developed for predicting ready biodegradability of approximately 200 heterogeneous fragrance materials. Two classification methods, classification and regression tree (CART) and k-nearest neighbors (kNN), were applied to perform the modeling. The models were validated with multiple external prediction sets, and the structural applicability domain was verified by the leverage approach. The best models had good sensitivity (internal ≥80%; external ≥68%), specificity (internal ≥80%; external 73%), and overall accuracy (≥75%). Results from the comparison with BIOWIN global models, based on group contribution method, show that specific models developed in the present study perform better in prediction than BIOWIN6, in particular for the correct classification of not readily biodegradable fragrance materials. © 2015 SETAC.

  6. Wave propagation in equivalent continuums representing truss lattice materials

    DOE PAGES

    Messner, Mark C.; Barham, Matthew I.; Kumar, Mukul; ...

    2015-07-29

    Stiffness scales linearly with density in stretch-dominated lattice meta-materials offering the possibility of very light yet very stiff structures. Current additive manufacturing techniques can assemble structures from lattice materials, but the design of such structures will require accurate, efficient simulation methods. Equivalent continuum models have several advantages over discrete truss models of stretch dominated lattices, including computational efficiency and ease of model construction. However, the development an equivalent model suitable for representing the dynamic response of a periodic truss in the small deformation regime is complicated by microinertial effects. This study derives a dynamic equivalent continuum model for periodic trussmore » structures suitable for representing long-wavelength wave propagation and verifies it against the full Bloch wave theory and detailed finite element simulations. The model must incorporate microinertial effects to accurately reproduce long wavelength characteristics of the response such as anisotropic elastic soundspeeds. Finally, the formulation presented here also improves upon previous work by preserving equilibrium at truss joints for simple lattices and by improving numerical stability by eliminating vertices in the effective yield surface.« less

  7. Technical Note: Using experimentally determined proton spot scanning timing parameters to accurately model beam delivery time.

    PubMed

    Shen, Jiajian; Tryggestad, Erik; Younkin, James E; Keole, Sameer R; Furutani, Keith M; Kang, Yixiu; Herman, Michael G; Bues, Martin

    2017-10-01

    To accurately model the beam delivery time (BDT) for a synchrotron-based proton spot scanning system using experimentally determined beam parameters. A model to simulate the proton spot delivery sequences was constructed, and BDT was calculated by summing times for layer switch, spot switch, and spot delivery. Test plans were designed to isolate and quantify the relevant beam parameters in the operation cycle of the proton beam therapy delivery system. These parameters included the layer switch time, magnet preparation and verification time, average beam scanning speeds in x- and y-directions, proton spill rate, and maximum charge and maximum extraction time for each spill. The experimentally determined parameters, as well as the nominal values initially provided by the vendor, served as inputs to the model to predict BDTs for 602 clinical proton beam deliveries. The calculated BDTs (T BDT ) were compared with the BDTs recorded in the treatment delivery log files (T Log ): ∆t = T Log -T BDT . The experimentally determined average layer switch time for all 97 energies was 1.91 s (ranging from 1.9 to 2.0 s for beam energies from 71.3 to 228.8 MeV), average magnet preparation and verification time was 1.93 ms, the average scanning speeds were 5.9 m/s in x-direction and 19.3 m/s in y-direction, the proton spill rate was 8.7 MU/s, and the maximum proton charge available for one acceleration is 2.0 ± 0.4 nC. Some of the measured parameters differed from the nominal values provided by the vendor. The calculated BDTs using experimentally determined parameters matched the recorded BDTs of 602 beam deliveries (∆t = -0.49 ± 1.44 s), which were significantly more accurate than BDTs calculated using nominal timing parameters (∆t = -7.48 ± 6.97 s). An accurate model for BDT prediction was achieved by using the experimentally determined proton beam therapy delivery parameters, which may be useful in modeling the interplay effect and patient throughput. The model may

  8. 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.

  9. 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

  10. Establishing mesh topology in multi-material cells: enabling technology for robust and accurate multi-material simulations

    DOE PAGES

    Kikinzon, Evgeny; Shashkov, Mikhail Jurievich; Garimella, Rao Veerabhadra

    2018-05-29

    Real world problems are typically multi-material, combining materials such as gases, liquids and solids that have very different properties. The material interfaces may be fixed in time or can be a part of the solution, as in fluid-structure interactions or air-water dynamics, and therefore move and change shape. In such problems the computational mesh may be non-conformal to interfaces due to complexity of these interfaces, presence of small fractions of materials, or because the mesh does not move with the flow, as in the arbitrary Lagrangian–Eulerian (ALE) methods. In order to solve problems of interest on such meshes, interface reconstructionmore » methods are usually used to recover an approximation of material regions within the cells. For a cell intersecting multiple material regions, these approximations of contained subregions can be considered as single-material subcells in a local mesh that we call a minimesh. In this paper, we discuss some of the requirements that discretization methods have on topological information in the resulting hierarchical meshes and present an approach that allows incorporating the buildup of sufficiently detailed topology into the nested dissections based PLIC-type reconstruction algorithms (e.g. Volume-of-Fluid, Moment-of-Fluid) in an efficient and robust manner. Specifically, we describe the X-MOF interface reconstruction algorithm in 2D, which extends the Moment-Of-Fluid (MOF) method to include the topology of minimeshes created inside of multi-material cells and parent-child relations between corresponding mesh entities on different hierarchy levels. X-MOF retains the property of being local to a cell and not requiring external communication, which makes it suitable for massively parallel applications. Here, we demonstrate some scaling results for the X-MOF implementation in Tangram, a modern interface reconstruction framework for exascale computing.« less

  11. Establishing mesh topology in multi-material cells: enabling technology for robust and accurate multi-material simulations

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

    Kikinzon, Evgeny; Shashkov, Mikhail Jurievich; Garimella, Rao Veerabhadra

    Real world problems are typically multi-material, combining materials such as gases, liquids and solids that have very different properties. The material interfaces may be fixed in time or can be a part of the solution, as in fluid-structure interactions or air-water dynamics, and therefore move and change shape. In such problems the computational mesh may be non-conformal to interfaces due to complexity of these interfaces, presence of small fractions of materials, or because the mesh does not move with the flow, as in the arbitrary Lagrangian–Eulerian (ALE) methods. In order to solve problems of interest on such meshes, interface reconstructionmore » methods are usually used to recover an approximation of material regions within the cells. For a cell intersecting multiple material regions, these approximations of contained subregions can be considered as single-material subcells in a local mesh that we call a minimesh. In this paper, we discuss some of the requirements that discretization methods have on topological information in the resulting hierarchical meshes and present an approach that allows incorporating the buildup of sufficiently detailed topology into the nested dissections based PLIC-type reconstruction algorithms (e.g. Volume-of-Fluid, Moment-of-Fluid) in an efficient and robust manner. Specifically, we describe the X-MOF interface reconstruction algorithm in 2D, which extends the Moment-Of-Fluid (MOF) method to include the topology of minimeshes created inside of multi-material cells and parent-child relations between corresponding mesh entities on different hierarchy levels. X-MOF retains the property of being local to a cell and not requiring external communication, which makes it suitable for massively parallel applications. Here, we demonstrate some scaling results for the X-MOF implementation in Tangram, a modern interface reconstruction framework for exascale computing.« less

  12. A new algebraic turbulence model for accurate description of airfoil flows

    NASA Astrophysics Data System (ADS)

    Xiao, Meng-Juan; She, Zhen-Su

    2017-11-01

    We report a new algebraic turbulence model (SED-SL) based on the SED theory, a symmetry-based approach to quantifying wall turbulence. The model specifies a multi-layer profile of a stress length (SL) function in both the streamwise and wall-normal directions, which thus define the eddy viscosity in the RANS equation (e.g. a zero-equation model). After a successful simulation of flat plate flow (APS meeting, 2016), we report here further applications of the model to the flow around airfoil, with significant improvement of the prediction accuracy of the lift (CL) and drag (CD) coefficients compared to other popular models (e.g. BL, SA, etc.). Two airfoils, namely RAE2822 airfoil and NACA0012 airfoil, are computed for over 50 cases. The results are compared to experimental data from AGARD report, which shows deviations of CL bounded within 2%, and CD within 2 counts (10-4) for RAE2822 and 6 counts for NACA0012 respectively (under a systematic adjustment of the flow conditions). In all these calculations, only one parameter (proportional to the Karmen constant) shows slight variation with Mach number. The most remarkable outcome is, for the first time, the accurate prediction of the drag coefficient. The other interesting outcome is the physical interpretation of the multi-layer parameters: they specify the corresponding multi-layer structure of turbulent boundary layer; when used together with simulation data, the SED-SL enables one to extract physical information from empirical data, and to understand the variation of the turbulent boundary layer.

  13. Towards accurate modeling of noncovalent interactions for protein rigidity analysis.

    PubMed

    Fox, Naomi; Streinu, Ileana

    2013-01-01

    Protein rigidity analysis is an efficient computational method for extracting flexibility information from static, X-ray crystallography protein data. Atoms and bonds are modeled as a mechanical structure and analyzed with a fast graph-based algorithm, producing a decomposition of the flexible molecule into interconnected rigid clusters. The result depends critically on noncovalent atomic interactions, primarily on how hydrogen bonds and hydrophobic interactions are computed and modeled. Ongoing research points to the stringent need for benchmarking rigidity analysis software systems, towards the goal of increasing their accuracy and validating their results, either against each other and against biologically relevant (functional) parameters. We propose two new methods for modeling hydrogen bonds and hydrophobic interactions that more accurately reflect a mechanical model, without being computationally more intensive. We evaluate them using a novel scoring method, based on the B-cubed score from the information retrieval literature, which measures how well two cluster decompositions match. To evaluate the modeling accuracy of KINARI, our pebble-game rigidity analysis system, we use a benchmark data set of 20 proteins, each with multiple distinct conformations deposited in the Protein Data Bank. Cluster decompositions for them were previously determined with the RigidFinder method from Gerstein's lab and validated against experimental data. When KINARI's default tuning parameters are used, an improvement of the B-cubed score over a crude baseline is observed in 30% of this data. With our new modeling options, improvements were observed in over 70% of the proteins in this data set. We investigate the sensitivity of the cluster decomposition score with case studies on pyruvate phosphate dikinase and calmodulin. To substantially improve the accuracy of protein rigidity analysis systems, thorough benchmarking must be performed on all current systems and future

  14. Towards accurate modeling of noncovalent interactions for protein rigidity analysis

    PubMed Central

    2013-01-01

    Background Protein rigidity analysis is an efficient computational method for extracting flexibility information from static, X-ray crystallography protein data. Atoms and bonds are modeled as a mechanical structure and analyzed with a fast graph-based algorithm, producing a decomposition of the flexible molecule into interconnected rigid clusters. The result depends critically on noncovalent atomic interactions, primarily on how hydrogen bonds and hydrophobic interactions are computed and modeled. Ongoing research points to the stringent need for benchmarking rigidity analysis software systems, towards the goal of increasing their accuracy and validating their results, either against each other and against biologically relevant (functional) parameters. We propose two new methods for modeling hydrogen bonds and hydrophobic interactions that more accurately reflect a mechanical model, without being computationally more intensive. We evaluate them using a novel scoring method, based on the B-cubed score from the information retrieval literature, which measures how well two cluster decompositions match. Results To evaluate the modeling accuracy of KINARI, our pebble-game rigidity analysis system, we use a benchmark data set of 20 proteins, each with multiple distinct conformations deposited in the Protein Data Bank. Cluster decompositions for them were previously determined with the RigidFinder method from Gerstein's lab and validated against experimental data. When KINARI's default tuning parameters are used, an improvement of the B-cubed score over a crude baseline is observed in 30% of this data. With our new modeling options, improvements were observed in over 70% of the proteins in this data set. We investigate the sensitivity of the cluster decomposition score with case studies on pyruvate phosphate dikinase and calmodulin. Conclusion To substantially improve the accuracy of protein rigidity analysis systems, thorough benchmarking must be performed on all

  15. Meteorite Material Model for Structural Properties

    NASA Technical Reports Server (NTRS)

    Agrawal, Parul; Carlozzi, Alexander A.; Karajeh, Zaid S.; Bryson, Kathryn L.

    2017-01-01

    To assess the threat posed by an asteroid entering Earth's atmosphere, one must predict if, when, and how it fragments during entry. A comprehensive understanding of the asteroid material properties is needed to achieve this objective. At present, the meteorite material found on earth are the only objects from an entering asteroid that can be used as representative material and be tested inside a laboratory setting. Due to complex petrology, it is technically challenging and expensive to obtain reliable material properties by means of laboratory test for a family of meteorites. In order to circumvent this challenge, meteorite unit models are developed to determine the effective material properties including Youngs modulus, compressive and tensile strengths and Poissons ratio, that in turn would help deduce the properties of asteroids. The meteorite unit is a representative volume that accounts for diverse minerals, porosity, cracks and matrix composition. The Youngs Modulus and Poissons Ratio in the meteorite units are calculated by performing several hundreds of Monte-Carlo simulations by randomly distributing the various phases inside these units. Once these values are obtained, cracks are introduced in these meteorite units. The size, orientation and distribution of cracks are derived by extensive CT-scans and visual scans of various meteorites from the same family. Subsequently, simulations are performed to attain stress-strain relations, strength and effective modulus values in the presence of these cracks. The meteorite unit models are presented for H, L and LL ordinary chondrites, as well as for terrestrial basalt. In the case of the latter, data from the simulations is compared with experimental data to validate the methodology. These material models will be subsequently used in fragmentation modeling of full scale asteroids.

  16. Sensitivity of WallDYN material migration modeling to uncertainties in mixed-material surface binding energies

    DOE PAGES

    Nichols, J. H.; Jaworski, M. A.; Schmid, K.

    2017-03-09

    The WallDYN package has recently been applied to a number of tokamaks to self-consistently model the evolution of mixed-material plasma facing surfaces. A key component of the WallDYN model is the concentration-dependent surface sputtering rate, calculated using SDTRIM.SP. This modeled sputtering rate is strongly influenced by the surface binding energies (SBEs) of the constituent materials, which are well known for pure elements but often are poorly constrained for mixed-materials. This work examines the sensitivity of WallDYN surface evolution calculations to different models for mixed-material SBEs, focusing on the carbon/lithium/oxygen/deuterium system present in NSTX. A realistic plasma background is reconstructed frommore » a high density, H-mode NSTX discharge, featuring an attached outer strike point with local density and temperature of 4 × 10 20 m -3 and 4 eV, respectively. It is found that various mixed-material SBE models lead to significant qualitative and quantitative changes in the surface evolution profile at the outer divertor, with the highest leverage parameter being the C-Li binding model. Uncertainties of order 50%, appearing on time scales relevant to tokamak experiments, highlight the importance of choosing an appropriate mixed-material sputtering representation when modeling the surface evolution of plasma facing components. Lastly, these results are generalized to other fusion-relevant materials with different ranges of SBEs.« less

  17. Sensitivity of WallDYN material migration modeling to uncertainties in mixed-material surface binding energies

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

    Nichols, J. H.; Jaworski, M. A.; Schmid, K.

    The WallDYN package has recently been applied to a number of tokamaks to self-consistently model the evolution of mixed-material plasma facing surfaces. A key component of the WallDYN model is the concentration-dependent surface sputtering rate, calculated using SDTRIM.SP. This modeled sputtering rate is strongly influenced by the surface binding energies (SBEs) of the constituent materials, which are well known for pure elements but often are poorly constrained for mixed-materials. This work examines the sensitivity of WallDYN surface evolution calculations to different models for mixed-material SBEs, focusing on the carbon/lithium/oxygen/deuterium system present in NSTX. A realistic plasma background is reconstructed frommore » a high density, H-mode NSTX discharge, featuring an attached outer strike point with local density and temperature of 4 × 10 20 m -3 and 4 eV, respectively. It is found that various mixed-material SBE models lead to significant qualitative and quantitative changes in the surface evolution profile at the outer divertor, with the highest leverage parameter being the C-Li binding model. Uncertainties of order 50%, appearing on time scales relevant to tokamak experiments, highlight the importance of choosing an appropriate mixed-material sputtering representation when modeling the surface evolution of plasma facing components. Lastly, these results are generalized to other fusion-relevant materials with different ranges of SBEs.« less

  18. Mechanistic materials modeling for nuclear fuel performance

    DOE PAGES

    Tonks, Michael R.; Andersson, David; Phillpot, Simon R.; ...

    2017-03-15

    Fuel performance codes are critical tools for the design, certification, and safety analysis of nuclear reactors. However, their ability to predict fuel behavior under abnormal conditions is severely limited by their considerable reliance on empirical materials models correlated to burn-up (a measure of the number of fission events that have occurred, but not a unique measure of the history of the material). In this paper, we propose a different paradigm for fuel performance codes to employ mechanistic materials models that are based on the current state of the evolving microstructure rather than burn-up. In this approach, a series of statemore » variables are stored at material points and define the current state of the microstructure. The evolution of these state variables is defined by mechanistic models that are functions of fuel conditions and other state variables. The material properties of the fuel and cladding are determined from microstructure/property relationships that are functions of the state variables and the current fuel conditions. Multiscale modeling and simulation is being used in conjunction with experimental data to inform the development of these models. Finally, this mechanistic, microstructure-based approach has the potential to provide a more predictive fuel performance capability, but will require a team of researchers to complete the required development and to validate the approach.« less

  19. A pilot study on the use of geometrically accurate face models to replicate ex vivo N95 mask fit.

    PubMed

    Golshahi, Laleh; Telidetzki, Karla; King, Ben; Shaw, Diana; Finlay, Warren H

    2013-01-01

    To test the feasibility of replicating a face mask seal in vitro, we created 5 geometrically accurate reconstructions of the head and neck of an adult human subject using different materials. Three breathing patterns were simulated with each replica and an attached N95 mask. Quantitative fit testing on the subject and the replicas showed that none of the 5 isotropic materials used allowed duplication of the ex vivo mask seal for the specific mask-face combination studied. Copyright © 2013 Association for Professionals in Infection Control and Epidemiology, Inc. Published by Mosby, Inc. All rights reserved.

  20. Use of 3D Printed Models in Medical Education: A Randomized Control Trial Comparing 3D Prints versus Cadaveric Materials for Learning External Cardiac Anatomy

    ERIC Educational Resources Information Center

    Lim, Kah Heng Alexander; Loo, Zhou Yaw; Goldie, Stephen J.; Adams, Justin W.; McMenamin, Paul G.

    2016-01-01

    Three-dimensional (3D) printing is an emerging technology capable of readily producing accurate anatomical models, however, evidence for the use of 3D prints in medical education remains limited. A study was performed to assess their effectiveness against cadaveric materials for learning external cardiac anatomy. A double blind randomized…

  1. Review of electronic transport models for thermoelectric materials

    NASA Astrophysics Data System (ADS)

    Bulusu, A.; Walker, D. G.

    2008-07-01

    Thermoelectric devices have gained importance in recent years as viable solutions for applications such as spot cooling of electronic components, remote power generation in space stations and satellites etc. These solid-state devices have long been known for their reliability rather than their efficiency; they contain no moving parts, and their performance relies primarily on material selection, which has not generated many excellent candidates. Research in recent years has been focused on developing both thermoelectric structures and materials that have high efficiency. In general, thermoelectric research is two-pronged with (1) experiments focused on finding new materials and structures with enhanced thermoelectric performance and (2) analytical models that predict thermoelectric behavior to enable better design and optimization of materials and structures. While numerous reviews have discussed the importance of and dependence on materials for thermoelectric performance, an overview of how to predict the performance of various materials and structures based on fundamental quantities is lacking. In this paper we present a review of the theoretical models that were developed since thermoelectricity was first observed in 1821 by Seebeck and how these models have guided experimental material search for improved thermoelectric devices. A new quantum model is also presented, which provides opportunities for the optimization of nanoscale materials to enhance thermoelectric performance.

  2. Modeling the Collisional-Plastic Stress Transition for Bin Discharge of Granular Material

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

    Pannala, Sreekanth; Daw, C Stuart; FINNEY, Charles E A

    2009-01-01

    We propose a heuristic model for the transition between collisional and frictional/plastic stresses in the flow of granular material. Our approach is based on a physically motivated, nonlinear blending function that produces a weighted average of the limiting stresses, depending on the local void fraction in the flow field. Previously published stress models are utilized to describe the behavior in the collisional (Lun et al., 1984) and quasi-static limits (Schaeffer, 1987 and Syamlal et al., 1993). Sigmoidal and hyperbolic tangent functions are used to mimic the observed smooth yet rapid transition between the collisional and plastic stress zones. We implementmore » our stress transition model in an opensource multiphase flow solver, MFIX (Multiphase Flow with Interphase eXchanges, www.mfix.org) and demonstrate its application to a standard bin discharge problem. The model s effectiveness is illustrated by comparing computational predictions to the experimentally derived Beverloo correlation. With the correct choice of function parameters, the model predicts bin discharge rates within the error margins of the Beverloo correlation and is more accurate than one of the alternative granular stress models proposed in the literature. Although a second granular stress model in the literature is also reasonably consistent with the Beverloo correlation, we propose that our alternative blending function is likely to be more adaptable to situations with more complex solids properties (e.g., sticky solids).« less

  3. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1992-01-01

    The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

  4. Waste Reduction Model (WARM) Material Descriptions and ...

    EPA Pesticide Factsheets

    2017-02-14

    This page provides a summary of the materials included in EPA’s Waste Reduction Model (WARM). The page includes a list of materials, a description of the material as defined in the primary data source, and citations for primary data sources.

  5. Modeling of materials supply, demand and prices

    NASA Technical Reports Server (NTRS)

    1982-01-01

    The societal, economic, and policy tradeoffs associated with materials processing and utilization, are discussed. The materials system provides the materials engineer with the system analysis required for formulate sound materials processing, utilization, and resource development policies and strategies. Materials system simulation and modeling research program including assessments of materials substitution dynamics, public policy implications, and materials process economics was expanded. This effort includes several collaborative programs with materials engineers, economists, and policy analysts. The technical and socioeconomic issues of materials recycling, input-output analysis, and technological change and productivity are examined. The major thrust areas in materials systems research are outlined.

  6. On the sensitivity analysis of porous material models

    NASA Astrophysics Data System (ADS)

    Ouisse, Morvan; Ichchou, Mohamed; Chedly, Slaheddine; Collet, Manuel

    2012-11-01

    Porous materials are used in many vibroacoustic applications. Different available models describe their behaviors according to materials' intrinsic characteristics. For instance, in the case of porous material with rigid frame, and according to the Champoux-Allard model, five parameters are employed. In this paper, an investigation about this model sensitivity to parameters according to frequency is conducted. Sobol and FAST algorithms are used for sensitivity analysis. A strong parametric frequency dependent hierarchy is shown. Sensitivity investigations confirm that resistivity is the most influent parameter when acoustic absorption and surface impedance of porous materials with rigid frame are considered. The analysis is first performed on a wide category of porous materials, and then restricted to a polyurethane foam analysis in order to illustrate the impact of the reduction of the design space. In a second part, a sensitivity analysis is performed using the Biot-Allard model with nine parameters including mechanical effects of the frame and conclusions are drawn through numerical simulations.

  7. Material parameter computation for multi-layered vocal fold models.

    PubMed

    Schmidt, Bastian; Stingl, Michael; Leugering, Günter; Berry, David A; Döllinger, Michael

    2011-04-01

    Today, the prevention and treatment of voice disorders is an ever-increasing health concern. Since many occupations rely on verbal communication, vocal health is necessary just to maintain one's livelihood. Commonly applied models to study vocal fold vibrations and air flow distributions are self sustained physical models of the larynx composed of artificial silicone vocal folds. Choosing appropriate mechanical parameters for these vocal fold models while considering simplifications due to manufacturing restrictions is difficult but crucial for achieving realistic behavior. In the present work, a combination of experimental and numerical approaches to compute material parameters for synthetic vocal fold models is presented. The material parameters are derived from deformation behaviors of excised human larynges. The resulting deformations are used as reference displacements for a tracking functional to be optimized. Material optimization was applied to three-dimensional vocal fold models based on isotropic and transverse-isotropic material laws, considering both a layered model with homogeneous material properties on each layer and an inhomogeneous model. The best results exhibited a transversal-isotropic inhomogeneous (i.e., not producible) model. For the homogeneous model (three layers), the transversal-isotropic material parameters were also computed for each layer yielding deformations similar to the measured human vocal fold deformations.

  8. Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations.

    PubMed

    Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek

    2016-02-01

    Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-`one-click' experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/.

  9. The potential for fast van der Waals computations for layered materials using a Lifshitz model

    NASA Astrophysics Data System (ADS)

    Zhou, Yao; Pellouchoud, Lenson A.; Reed, Evan J.

    2017-06-01

    Computation of the van der Waals (vdW) interactions plays a crucial role in the study of layered materials. The adiabatic-connection fluctuation-dissipation theorem within random phase approximation (ACFDT-RPA) has been empirically reported to be the most accurate of commonly used methods, but it is limited to small systems due to its computational complexity. Without a computationally tractable vdW correction, fictitious strains are often introduced in the study of multilayer heterostructures, which, we find, can change the vdW binding energy by as much as 15%. In this work, we employed for the first time a defined Lifshitz model to provide the vdW potentials for a spectrum of layered materials orders of magnitude faster than the ACFDT-RPA for representative layered material structures. We find that a suitably defined Lifshitz model gives the correlation component of the binding energy to within 8-20% of the ACFDT-RPA calculations for a variety of layered heterostructures. Using this fast Lifshitz model, we studied the vdW binding properties of 210 three-layered heterostructures. Our results demonstrate that the three-body vdW effects are generally small (10% of the binding energy) in layered materials for most cases, and that non-negligible second-nearest neighbor layer interaction and three-body effects are observed for only those cases in which the middle layer is atomically thin (e.g. BN or graphene). We find that there is potential for particular combinations of stacked layers to exhibit repulsive three-body van der Waals effects, although these effects are likely to be much smaller than two-body effects.

  10. Fabrication, Characterization and Modeling of Functionally Graded Materials

    NASA Astrophysics Data System (ADS)

    Lee, Po-Hua

    model. This method is initially applied to study the case of one drop moving in a viscous fluid; the solution recovers the closed form classic solution when the drop is spherical. Moreover, this method is general and can be applied to the cases of different drop shapes and the interaction between multiple drops. The translation velocities of the drops depend on the relative position, the center-to-center distance of drops, the viscosity and size of drops. For the case of a pair of identical spherical drops, the present method using a linear approximation of the eigenstrain rate has provided a very close solution to the classic explicit solution. If a higher order of the polynomial form of the eigenstrain rate is used, one can expect a more accurate result. To meet the final goal of mass production of the aforementioned Al-HDPE FGM, a faster and more economical material manufacturing method is proposed through a vibration method. The particle segregation of larger aluminum particles embedded in the concentrated suspension of smaller high-density polyethylene is investigated under vibration with different frequencies and magnitudes. Altering experimental parameters including time and amplitude of vibration, the suspension exhibits different particle segregation patterns: uniform-like, graded and bi-layered. For material characterization, small cylinder films of Al-HDPE system FGM are obtained after the stages of dry, melt and solidification. Solar panel prototypes are fabricated and tested at different water flow rates and solar irradiation intensities. The temperature distribution in the solar panel is measured and simulated to evaluate the performance of the solar panel. Finite element simulation results are very consistent with the experimental data. The understanding of heat transfer in the hybrid solar panel prototypes gained through this study will provide a foundation for future solar panel design and optimization.

  11. Material Characterization and Geometric Segmentation of a Composite Structure Using Microfocus X-Ray Computed Tomography Image-Based Finite Element Modeling

    NASA Technical Reports Server (NTRS)

    Abdul-Aziz, Ali; Roth, D. J.; Cotton, R.; Studor, George F.; Christiansen, Eric; Young, P. C.

    2011-01-01

    This study utilizes microfocus x-ray computed tomography (CT) slice sets to model and characterize the damage locations and sizes in thermal protection system materials that underwent impact testing. ScanIP/FE software is used to visualize and process the slice sets, followed by mesh generation on the segmented volumetric rendering. Then, the local stress fields around several of the damaged regions are calculated for realistic mission profiles that subject the sample to extreme temperature and other severe environmental conditions. The resulting stress fields are used to quantify damage severity and make an assessment as to whether damage that did not penetrate to the base material can still result in catastrophic failure of the structure. It is expected that this study will demonstrate that finite element modeling based on an accurate three-dimensional rendered model from a series of CT slices is an essential tool to quantify the internal macroscopic defects and damage of a complex system made out of thermal protection material. Results obtained showing details of segmented images; three-dimensional volume-rendered models, finite element meshes generated, and the resulting thermomechanical stress state due to impact loading for the material are presented and discussed. Further, this study is conducted to exhibit certain high-caliber capabilities that the nondestructive evaluation (NDE) group at NASA Glenn Research Center can offer to assist in assessing the structural durability of such highly specialized materials so improvements in their performance and capacities to handle harsh operating conditions can be made.

  12. Thermal Degradation Kinetics Modeling of Benzophenones and Xanthones during High-Temperature Oxidation of Cyclopia genistoides (L.) Vent. Plant Material.

    PubMed

    Beelders, Theresa; de Beer, Dalene; Joubert, Elizabeth

    2015-06-10

    Degradation of the major benzophenones, iriflophenone-3-C-glucoside-4-O-glucoside and iriflophenone-3-C-glucoside, and the major xanthones, mangiferin and isomangiferin, of Cyclopia genistoides followed first-order reaction kinetics during high-temperature oxidation of the plant material at 80 and 90 °C. Iriflophenone-3-C-glucoside-4-O-glucoside was shown to be the most thermally stable compound. Isomangiferin was the second most stable compound at 80 °C, while its degradation rate constant was influenced the most by increased temperature. Mangiferin and iriflophenone-3-C-glucoside had comparable degradation rate constants at 80 °C. The thermal degradation kinetic model was subsequently evaluated by subjecting different batches of plant material to oxidative conditions (90 °C/16 h). The model accurately predicted the individual contents of three of the compounds in aqueous extracts prepared from oxidized plant material. The impact of benzophenone and xanthone degradation was reflected in the decreased total antioxidant capacity of the aqueous extracts, as determined using the oxygen radical absorbance capacity and DPPH(•) scavenging assays.

  13. Accurate van der Waals coefficients from density functional theory

    PubMed Central

    Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn

    2012-01-01

    The van der Waals interaction is a weak, long-range correlation, arising from quantum electronic charge fluctuations. This interaction affects many properties of materials. A simple and yet accurate estimate of this effect will facilitate computer simulation of complex molecular materials and drug design. Here we develop a fast approach for accurate evaluation of dynamic multipole polarizabilities and van der Waals (vdW) coefficients of all orders from the electron density and static multipole polarizabilities of each atom or other spherical object, without empirical fitting. Our dynamic polarizabilities (dipole, quadrupole, octupole, etc.) are exact in the zero- and high-frequency limits, and exact at all frequencies for a metallic sphere of uniform density. Our theory predicts dynamic multipole polarizabilities in excellent agreement with more expensive many-body methods, and yields therefrom vdW coefficients C6, C8, C10 for atom pairs with a mean absolute relative error of only 3%. PMID:22205765

  14. Near infrared spectroscopy based monitoring of extraction processes of raw material with the help of dynamic predictive modeling

    NASA Astrophysics Data System (ADS)

    Wang, Haixia; Suo, Tongchuan; Wu, Xiaolin; Zhang, Yue; Wang, Chunhua; Yu, Heshui; Li, Zheng

    2018-03-01

    The control of batch-to-batch quality variations remains a challenging task for pharmaceutical industries, e.g., traditional Chinese medicine (TCM) manufacturing. One difficult problem is to produce pharmaceutical products with consistent quality from raw material of large quality variations. In this paper, an integrated methodology combining the near infrared spectroscopy (NIRS) and dynamic predictive modeling is developed for the monitoring and control of the batch extraction process of licorice. With the spectra data in hand, the initial state of the process is firstly estimated with a state-space model to construct a process monitoring strategy for the early detection of variations induced by the initial process inputs such as raw materials. Secondly, the quality property of the end product is predicted at the mid-course during the extraction process with a partial least squares (PLS) model. The batch-end-time (BET) is then adjusted accordingly to minimize the quality variations. In conclusion, our study shows that with the help of the dynamic predictive modeling, NIRS can offer the past and future information of the process, which enables more accurate monitoring and control of process performance and product quality.

  15. Accurate and efficient modeling of the detector response in small animal multi-head PET systems.

    PubMed

    Cecchetti, Matteo; Moehrs, Sascha; Belcari, Nicola; Del Guerra, Alberto

    2013-10-07

    In fully three-dimensional PET imaging, iterative image reconstruction techniques usually outperform analytical algorithms in terms of image quality provided that an appropriate system model is used. In this study we concentrate on the calculation of an accurate system model for the YAP-(S)PET II small animal scanner, with the aim to obtain fully resolution- and contrast-recovered images at low levels of image roughness. For this purpose we calculate the system model by decomposing it into a product of five matrices: (1) a detector response component obtained via Monte Carlo simulations, (2) a geometric component which describes the scanner geometry and which is calculated via a multi-ray method, (3) a detector normalization component derived from the acquisition of a planar source, (4) a photon attenuation component calculated from x-ray computed tomography data, and finally, (5) a positron range component is formally included. This system model factorization allows the optimization of each component in terms of computation time, storage requirements and accuracy. The main contribution of this work is a new, efficient way to calculate the detector response component for rotating, planar detectors, that consists of a GEANT4 based simulation of a subset of lines of flight (LOFs) for a single detector head whereas the missing LOFs are obtained by using intrinsic detector symmetries. Additionally, we introduce and analyze a probability threshold for matrix elements of the detector component to optimize the trade-off between the matrix size in terms of non-zero elements and the resulting quality of the reconstructed images. In order to evaluate our proposed system model we reconstructed various images of objects, acquired according to the NEMA NU 4-2008 standard, and we compared them to the images reconstructed with two other system models: a model that does not include any detector response component and a model that approximates analytically the depth of interaction

  16. Accurate and efficient modeling of the detector response in small animal multi-head PET systems

    NASA Astrophysics Data System (ADS)

    Cecchetti, Matteo; Moehrs, Sascha; Belcari, Nicola; Del Guerra, Alberto

    2013-10-01

    In fully three-dimensional PET imaging, iterative image reconstruction techniques usually outperform analytical algorithms in terms of image quality provided that an appropriate system model is used. In this study we concentrate on the calculation of an accurate system model for the YAP-(S)PET II small animal scanner, with the aim to obtain fully resolution- and contrast-recovered images at low levels of image roughness. For this purpose we calculate the system model by decomposing it into a product of five matrices: (1) a detector response component obtained via Monte Carlo simulations, (2) a geometric component which describes the scanner geometry and which is calculated via a multi-ray method, (3) a detector normalization component derived from the acquisition of a planar source, (4) a photon attenuation component calculated from x-ray computed tomography data, and finally, (5) a positron range component is formally included. This system model factorization allows the optimization of each component in terms of computation time, storage requirements and accuracy. The main contribution of this work is a new, efficient way to calculate the detector response component for rotating, planar detectors, that consists of a GEANT4 based simulation of a subset of lines of flight (LOFs) for a single detector head whereas the missing LOFs are obtained by using intrinsic detector symmetries. Additionally, we introduce and analyze a probability threshold for matrix elements of the detector component to optimize the trade-off between the matrix size in terms of non-zero elements and the resulting quality of the reconstructed images. In order to evaluate our proposed system model we reconstructed various images of objects, acquired according to the NEMA NU 4-2008 standard, and we compared them to the images reconstructed with two other system models: a model that does not include any detector response component and a model that approximates analytically the depth of interaction

  17. Automated generation of quantum-accurate classical interatomic potentials for metals and semiconductors

    NASA Astrophysics Data System (ADS)

    Thompson, Aidan; Foiles, Stephen; Schultz, Peter; Swiler, Laura; Trott, Christian; Tucker, Garritt

    2013-03-01

    Molecular dynamics (MD) is a powerful condensed matter simulation tool for bridging between macroscopic continuum models and quantum models (QM) treating a few hundred atoms, but is limited by the accuracy of available interatomic potentials. Sound physical and chemical understanding of these interactions have resulted in a variety of concise potentials for certain systems, but it is difficult to extend them to new materials and properties. The growing availability of large QM data sets has made it possible to use more automated machine-learning approaches. Bartók et al. demonstrated that the bispectrum of the local neighbor density provides good regression surrogates for QM models. We adopt a similar bispectrum representation within a linear regression scheme. We have produced potentials for silicon and tantalum, and we are currently extending the method to III-V compounds. Results will be presented demonstrating the accuracy of these potentials relative to the training data, as well as their ability to accurately predict material properties not explicitly included in the training data. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Dept. of Energy Nat. Nuclear Security Admin. under Contract DE-AC04-94AL85000.

  18. Multi-fidelity machine learning models for accurate bandgap predictions of solids

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

    Pilania, Ghanshyam; Gubernatis, James E.; Lookman, Turab

    Here, we present a multi-fidelity co-kriging statistical learning framework that combines variable-fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost accurate predictions of the bandgaps at the highest fidelity level. Additionally, the adopted Gaussian process regression formulation allows us to predict the underlying uncertainties as a measure of our confidence in the predictions. In using a set of 600 elpasolite compounds as an example dataset and using semi-local and hybrid exchange correlation functionals within density functional theory as two levels of fidelities, we demonstrate the excellent learning performance of the method against actual high fidelitymore » quantum mechanical calculations of the bandgaps. The presented statistical learning method is not restricted to bandgaps or electronic structure methods and extends the utility of high throughput property predictions in a significant way.« less

  19. Multi-fidelity machine learning models for accurate bandgap predictions of solids

    DOE PAGES

    Pilania, Ghanshyam; Gubernatis, James E.; Lookman, Turab

    2016-12-28

    Here, we present a multi-fidelity co-kriging statistical learning framework that combines variable-fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost accurate predictions of the bandgaps at the highest fidelity level. Additionally, the adopted Gaussian process regression formulation allows us to predict the underlying uncertainties as a measure of our confidence in the predictions. In using a set of 600 elpasolite compounds as an example dataset and using semi-local and hybrid exchange correlation functionals within density functional theory as two levels of fidelities, we demonstrate the excellent learning performance of the method against actual high fidelitymore » quantum mechanical calculations of the bandgaps. The presented statistical learning method is not restricted to bandgaps or electronic structure methods and extends the utility of high throughput property predictions in a significant way.« less

  20. Stress distribution retrieval in granular materials: A multi-scale model and digital image correlation measurements

    NASA Astrophysics Data System (ADS)

    Bruno, Luigi; Decuzzi, Paolo; Gentile, Francesco

    2016-01-01

    The promise of nanotechnology lies in the possibility of engineering matter on the nanoscale and creating technological interfaces that, because of their small scales, may directly interact with biological objects, creating new strategies for the treatment of pathologies that are otherwise beyond the reach of conventional medicine. Nanotechnology is inherently a multiscale, multiphenomena challenge. Fundamental understanding and highly accurate predictive methods are critical to successful manufacturing of nanostructured materials, bio/mechanical devices and systems. In biomedical engineering, and in the mechanical analysis of biological tissues, classical continuum approaches are routinely utilized, even if these disregard the discrete nature of tissues, that are an interpenetrating network of a matrix (the extra cellular matrix, ECM) and a generally large but finite number of cells with a size falling in the micrometer range. Here, we introduce a nano-mechanical theory that accounts for the-non continuum nature of bio systems and other discrete systems. This discrete field theory, doublet mechanics (DM), is a technique to model the mechanical behavior of materials over multiple scales, ranging from some millimeters down to few nanometers. In the paper, we use this theory to predict the response of a granular material to an external applied load. Such a representation is extremely attractive in modeling biological tissues which may be considered as a spatial set of a large number of particulate (cells) dispersed in an extracellular matrix. Possibly more important of this, using digital image correlation (DIC) optical methods, we provide an experimental verification of the model.

  1. Machine learning to analyze images of shocked materials for precise and accurate measurements

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

    Dresselhaus-Cooper, Leora; Howard, Marylesa; Hock, Margaret C.

    A supervised machine learning algorithm, called locally adaptive discriminant analysis (LADA), has been developed to locate boundaries between identifiable image features that have varying intensities. LADA is an adaptation of image segmentation, which includes techniques that find the positions of image features (classes) using statistical intensity distributions for each class in the image. In order to place a pixel in the proper class, LADA considers the intensity at that pixel and the distribution of intensities in local (nearby) pixels. This paper presents the use of LADA to provide, with statistical uncertainties, the positions and shapes of features within ultrafast imagesmore » of shock waves. We demonstrate the ability to locate image features including crystals, density changes associated with shock waves, and material jetting caused by shock waves. This algorithm can analyze images that exhibit a wide range of physical phenomena because it does not rely on comparison to a model. LADA enables analysis of images from shock physics with statistical rigor independent of underlying models or simulations.« less

  2. Material characterization and modeling with shear ography

    NASA Technical Reports Server (NTRS)

    Workman, Gary L.; Callahan, Virginia

    1993-01-01

    Shearography has emerged as a useful technique for nondestructible evaluation and materials characterization of aerospace materials. A suitable candidate for the technique is to determine the response of debonds on foam-metal interfaces such as the TPS system on the External Tank. The main thrust is to develop a model which allows valid interpretation of shearographic information on TPS type systems. Confirmation of the model with shearographic data will be performed.

  3. Bilinear modelling of cellulosic orthotropic nonlinear materials

    Treesearch

    E.P. Saliklis; T. J. Urbanik; B. Tokyay

    2003-01-01

    The proposed method of modelling orthotropic solids that have a nonlinear constitutive material relationship affords several advantages. The first advantage is the application of a simple bilinear stress-strain curve to represent the material response on two orthogonal axes as well as in shear, even for markedly nonlinear materials. The second advantage is that this...

  4. Overhead longwave infrared hyperspectral material identification using radiometric models

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

    Zelinski, M. E.

    Material detection algorithms used in hyperspectral data processing are computationally efficient but can produce relatively high numbers of false positives. Material identification performed as a secondary processing step on detected pixels can help separate true and false positives. This paper presents a material identification processing chain for longwave infrared hyperspectral data of solid materials collected from airborne platforms. The algorithms utilize unwhitened radiance data and an iterative algorithm that determines the temperature, humidity, and ozone of the atmospheric profile. Pixel unmixing is done using constrained linear regression and Bayesian Information Criteria for model selection. The resulting product includes an optimalmore » atmospheric profile and full radiance material model that includes material temperature, abundance values, and several fit statistics. A logistic regression method utilizing all model parameters to improve identification is also presented. This paper details the processing chain and provides justification for the algorithms used. Several examples are provided using modeled data at different noise levels.« less

  5. Filtering Raw Terrestrial Laser Scanning Data for Efficient and Accurate Use in Geomorphologic Modeling

    NASA Astrophysics Data System (ADS)

    Gleason, M. J.; Pitlick, J.; Buttenfield, B. P.

    2011-12-01

    Terrestrial laser scanning (TLS) represents a new and particularly effective remote sensing technique for investigating geomorphologic processes. Unfortunately, TLS data are commonly characterized by extremely large volume, heterogeneous point distribution, and erroneous measurements, raising challenges for applied researchers. To facilitate efficient and accurate use of TLS in geomorphology, and to improve accessibility for TLS processing in commercial software environments, we are developing a filtering method for raw TLS data to: eliminate data redundancy; produce a more uniformly spaced dataset; remove erroneous measurements; and maintain the ability of the TLS dataset to accurately model terrain. Our method conducts local aggregation of raw TLS data using a 3-D search algorithm based on the geometrical expression of expected random errors in the data. This approach accounts for the estimated accuracy and precision limitations of the instruments and procedures used in data collection, thereby allowing for identification and removal of potential erroneous measurements prior to data aggregation. Initial tests of the proposed technique on a sample TLS point cloud required a modest processing time of approximately 100 minutes to reduce dataset volume over 90 percent (from 12,380,074 to 1,145,705 points). Preliminary analysis of the filtered point cloud revealed substantial improvement in homogeneity of point distribution and minimal degradation of derived terrain models. We will test the method on two independent TLS datasets collected in consecutive years along a non-vegetated reach of the North Fork Toutle River in Washington. We will evaluate the tool using various quantitative, qualitative, and statistical methods. The crux of this evaluation will include a bootstrapping analysis to test the ability of the filtered datasets to model the terrain at roughly the same accuracy as the raw datasets.

  6. Heterogeneous Deformable Modeling of Bio-Tissues and Haptic Force Rendering for Bio-Object Modeling

    NASA Astrophysics Data System (ADS)

    Lin, Shiyong; Lee, Yuan-Shin; Narayan, Roger J.

    This paper presents a novel technique for modeling soft biological tissues as well as the development of an innovative interface for bio-manufacturing and medical applications. Heterogeneous deformable models may be used to represent the actual internal structures of deformable biological objects, which possess multiple components and nonuniform material properties. Both heterogeneous deformable object modeling and accurate haptic rendering can greatly enhance the realism and fidelity of virtual reality environments. In this paper, a tri-ray node snapping algorithm is proposed to generate a volumetric heterogeneous deformable model from a set of object interface surfaces between different materials. A constrained local static integration method is presented for simulating deformation and accurate force feedback based on the material properties of a heterogeneous structure. Biological soft tissue modeling is used as an example to demonstrate the proposed techniques. By integrating the heterogeneous deformable model into a virtual environment, users can both observe different materials inside a deformable object as well as interact with it by touching the deformable object using a haptic device. The presented techniques can be used for surgical simulation, bio-product design, bio-manufacturing, and medical applications.

  7. Lung ultrasound accurately detects pneumothorax in a preterm newborn lamb model.

    PubMed

    Blank, Douglas A; Hooper, Stuart B; Binder-Heschl, Corinna; Kluckow, Martin; Gill, Andrew W; LaRosa, Domenic A; Inocencio, Ishmael M; Moxham, Alison; Rodgers, Karyn; Zahra, Valerie A; Davis, Peter G; Polglase, Graeme R

    2016-06-01

    Pneumothorax is a common emergency affecting extremely preterm. In adult studies, lung ultrasound has performed better than chest x-ray in the diagnosis of pneumothorax. The purpose of this study was to determine the efficacy of lung ultrasound (LUS) examination to detect pneumothorax using a preterm animal model. This was a prospective, observational study using newborn Border-Leicester lambs at gestational age = 126 days (equivalent to gestational age = 26 weeks in humans) receiving mechanical ventilation from birth to 2 h of life. At the conclusion of the experiment, LUS was performed, the lambs were then euthanised and a post-mortem exam was immediately performed. We used previously published ultrasound techniques to identify pneumothorax. Test characteristics of LUS to detect pneumothorax were calculated, using the post-mortem exam as the 'gold standard' test. Nine lambs (18 lungs) were examined. Four lambs had a unilateral pneumothorax, all of which were identified by LUS with no false positives. This was the first study to use post-mortem findings to test the efficacy of LUS to detect pneumothorax in a newborn animal model. Lung ultrasound accurately detected pneumothorax, verified by post-mortem exam, in premature, newborn lambs. © 2016 Paediatrics and Child Health Division (The Royal Australasian College of Physicians).

  8. Optimal Cluster Mill Pass Scheduling With an Accurate and Rapid New Strip Crown Model

    NASA Astrophysics Data System (ADS)

    Malik, Arif S.; Grandhi, Ramana V.; Zipf, Mark E.

    2007-05-01

    Besides the requirement to roll coiled sheet at high levels of productivity, the optimal pass scheduling of cluster-type reversing cold mills presents the added challenge of assigning mill parameters that facilitate the best possible strip flatness. The pressures of intense global competition, and the requirements for increasingly thinner, higher quality specialty sheet products that are more difficult to roll, continue to force metal producers to commission innovative flatness-control technologies. This means that during the on-line computerized set-up of rolling mills, the mathematical model should not only determine the minimum total number of passes and maximum rolling speed, it should simultaneously optimize the pass-schedule so that desired flatness is assured, either by manual or automated means. In many cases today, however, on-line prediction of strip crown and corresponding flatness for the complex cluster-type rolling mills is typically addressed either by trial and error, by approximate deflection models for equivalent vertical roll-stacks, or by non-physical pattern recognition style models. The abundance of the aforementioned methods is largely due to the complexity of cluster-type mill configurations and the lack of deflection models with sufficient accuracy and speed for on-line use. Without adequate assignment of the pass-schedule set-up parameters, it may be difficult or impossible to achieve the required strip flatness. In this paper, we demonstrate optimization of cluster mill pass-schedules using a new accurate and rapid strip crown model. This pass-schedule optimization includes computations of the predicted strip thickness profile to validate mathematical constraints. In contrast to many of the existing methods for on-line prediction of strip crown and flatness on cluster mills, the demonstrated method requires minimal prior tuning and no extensive training with collected mill data. To rapidly and accurately solve the multi-contact problem

  9. Subject-specific left ventricular dysfunction modeling using composite material mechanics approach

    NASA Astrophysics Data System (ADS)

    Haddad, Seyed Mohammad Hassan; Karami, Elham; Samani, Abbas

    2017-03-01

    Diverse cardiac conditions such as myocardial infarction and hypertension can lead to diastolic dysfunction as a prevalent cardiac condition. Diastolic dysfunctions can be diagnosed through different adverse mechanisms such as abnormal left ventricle (LV) relaxation, filling, and diastolic stiffness. This paper is geared towards evaluating diastolic stiffness and measuring the LV blood pressure non-invasively. Diastolic stiffness is an important parameter which can be exploited for more accurate diagnosis of diastolic dysfunction. For this purpose, a finite element (FE) LV mechanical model, which works based on a novel composite material model of the cardiac tissue, was utilized. Here, this model was tested for inversion-based applications where it was applied for estimating the cardiac tissue passive stiffness mechanical properties as well as diastolic LV blood pressure. To this end, the model was applied to simulate diastolic inflation of the human LV. The start-diastolic LV geometry was obtained from MR image data segmentation of a healthy human volunteer. The obtained LV geometry was discretized into a FE mesh before FE simulation was conducted. The LV tissue stiffness and diastolic LV blood pressure were adjusted through optimization to achieve the best match between the calculated LV geometry and the one obtained from imaging data. The performance of the LV mechanical simulations using the optimal values of tissue stiffness and blood pressure was validated by comparing the geometrical parameters of the dilated LV model as well as the stress and strain distributions through the LV model with available measurements reported on the LV dilation.

  10. Improvements to constitutive material model for fabrics

    NASA Astrophysics Data System (ADS)

    Morea, Mihai I.

    2011-12-01

    The high strength to weight ratio of woven fabric offers a cost effective solution to be used in a containment system for aircraft propulsion engines. Currently, Kevlar is the only Federal Aviation Administration (FAA) approved fabric for usage in systems intended to mitigate fan blade-out events. This research builds on an earlier constitutive model of Kevlar 49 fabric developed at Arizona State University (ASU) with the addition of new and improved modeling details. Latest stress strain experiments provided new and valuable data used to modify the material model post peak behavior. These changes reveal an overall improvement of the Finite Element (FE) model's ability to predict experimental results. First, the steel projectile is modeled using Johnson-Cook material model and provides a more realistic behavior in the FE ballistic models. This is particularly noticeable when comparing FE models with laboratory tests where large deformations in projectiles are observed. Second, follow-up analysis of the results obtained through the new picture frame tests conducted at ASU provides new values for the shear moduli and corresponding strains. The new approach for analysis of data from picture frame tests combines digital image analysis and a two-level factorial optimization formulation. Finally, an additional improvement in the material model for Kevlar involves checking the convergence at variation of mesh density of fabrics. The study performed and described herein shows the converging trend, therefore validating the FE model.

  11. Accurate 3d Textured Models of Vessels for the Improvement of the Educational Tools of a Museum

    NASA Astrophysics Data System (ADS)

    Soile, S.; Adam, K.; Ioannidis, C.; Georgopoulos, A.

    2013-02-01

    Besides the demonstration of the findings, modern museums organize educational programs which aim to experience and knowledge sharing combined with entertainment rather than to pure learning. Toward that effort, 2D and 3D digital representations are gradually replacing the traditional recording of the findings through photos or drawings. The present paper refers to a project that aims to create 3D textured models of two lekythoi that are exhibited in the National Archaeological Museum of Athens in Greece; on the surfaces of these lekythoi scenes of the adventures of Odysseus are depicted. The project is expected to support the production of an educational movie and some other relevant interactive educational programs for the museum. The creation of accurate developments of the paintings and of accurate 3D models is the basis for the visualization of the adventures of the mythical hero. The data collection was made by using a structured light scanner consisting of two machine vision cameras that are used for the determination of geometry of the object, a high resolution camera for the recording of the texture, and a DLP projector. The creation of the final accurate 3D textured model is a complicated and tiring procedure which includes the collection of geometric data, the creation of the surface, the noise filtering, the merging of individual surfaces, the creation of a c-mesh, the creation of the UV map, the provision of the texture and, finally, the general processing of the 3D textured object. For a better result a combination of commercial and in-house software made for the automation of various steps of the procedure was used. The results derived from the above procedure were especially satisfactory in terms of accuracy and quality of the model. However, the procedure was proved to be time consuming while the use of various software packages presumes the services of a specialist.

  12. Genetic algorithms and genetic programming for multiscale modeling: Applications in materials science and chemistry and advances in scalability

    NASA Astrophysics Data System (ADS)

    Sastry, Kumara Narasimha

    2007-03-01

    Effective and efficient rnultiscale modeling is essential to advance both the science and synthesis in a, wide array of fields such as physics, chemistry, materials science; biology, biotechnology and pharmacology. This study investigates the efficacy and potential of rising genetic algorithms for rnultiscale materials modeling and addresses some of the challenges involved in designing competent algorithms that solve hard problems quickly, reliably and accurately. In particular, this thesis demonstrates the use of genetic algorithms (GAs) and genetic programming (GP) in multiscale modeling with the help of two non-trivial case studies in materials science and chemistry. The first case study explores the utility of genetic programming (GP) in multi-timescaling alloy kinetics simulations. In essence, GP is used to bridge molecular dynamics and kinetic Monte Carlo methods to span orders-of-magnitude in simulation time. Specifically, GP is used to regress symbolically an inline barrier function from a limited set of molecular dynamics simulations to enable kinetic Monte Carlo that simulate seconds of real time. Results on a non-trivial example of vacancy-assisted migration on a surface of a face-centered cubic (fcc) Copper-Cobalt (CuxCo 1-x) alloy show that GP predicts all barriers with 0.1% error from calculations for less than 3% of active configurations, independent of type of potentials used to obtain the learning set of barriers via molecular dynamics. The resulting method enables 2--9 orders-of-magnitude increase in real-time dynamics simulations taking 4--7 orders-of-magnitude less CPU time. The second case study presents the application of multiobjective genetic algorithms (MOGAs) in multiscaling quantum chemistry simulations. Specifically, MOGAs are used to bridge high-level quantum chemistry and semiempirical methods to provide accurate representation of complex molecular excited-state and ground-state behavior. Results on ethylene and benzene---two common

  13. WE-FG-207B-02: Material Reconstruction for Spectral Computed Tomography with Detector Response Function

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

    Liu, J; Gao, H

    2016-06-15

    Purpose: Different from the conventional computed tomography (CT), spectral CT based on energy-resolved photon-counting detectors is able to provide the unprecedented material composition. However, an important missing piece for accurate spectral CT is to incorporate the detector response function (DRF), which is distorted by factors such as pulse pileup and charge-sharing. In this work, we propose material reconstruction methods for spectral CT with DRF. Methods: The polyenergetic X-ray forward model takes the DRF into account for accurate material reconstruction. Two image reconstruction methods are proposed: a direct method based on the nonlinear data fidelity from DRF-based forward model; a linear-data-fidelitymore » based method that relies on the spectral rebinning so that the corresponding DRF matrix is invertible. Then the image reconstruction problem is regularized with the isotropic TV term and solved by alternating direction method of multipliers. Results: The simulation results suggest that the proposed methods provided more accurate material compositions than the standard method without DRF. Moreover, the proposed method with linear data fidelity had improved reconstruction quality from the proposed method with nonlinear data fidelity. Conclusion: We have proposed material reconstruction methods for spectral CT with DRF, whichprovided more accurate material compositions than the standard methods without DRF. Moreover, the proposed method with linear data fidelity had improved reconstruction quality from the proposed method with nonlinear data fidelity. Jiulong Liu and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000), and the Shanghai Pujiang Talent Program (#14PJ1404500).« less

  14. An Anisotropic Hardening Model for Springback Prediction

    NASA Astrophysics Data System (ADS)

    Zeng, Danielle; Xia, Z. Cedric

    2005-08-01

    As more Advanced High-Strength Steels (AHSS) are heavily used for automotive body structures and closures panels, accurate springback prediction for these components becomes more challenging because of their rapid hardening characteristics and ability to sustain even higher stresses. In this paper, a modified Mroz hardening model is proposed to capture realistic Bauschinger effect at reverse loading, such as when material passes through die radii or drawbead during sheet metal forming process. This model accounts for material anisotropic yield surface and nonlinear isotropic/kinematic hardening behavior. Material tension/compression test data are used to accurately represent Bauschinger effect. The effectiveness of the model is demonstrated by comparison of numerical and experimental springback results for a DP600 straight U-channel test.

  15. A full-spectral Bayesian reconstruction approach based on the material decomposition model applied in dual-energy computed tomography.

    PubMed

    Cai, C; Rodet, T; Legoupil, S; Mohammad-Djafari, A

    2013-11-01

    Dual-energy computed tomography (DECT) makes it possible to get two fractions of basis materials without segmentation. One is the soft-tissue equivalent water fraction and the other is the hard-matter equivalent bone fraction. Practical DECT measurements are usually obtained with polychromatic x-ray beams. Existing reconstruction approaches based on linear forward models without counting the beam polychromaticity fail to estimate the correct decomposition fractions and result in beam-hardening artifacts (BHA). The existing BHA correction approaches either need to refer to calibration measurements or suffer from the noise amplification caused by the negative-log preprocessing and the ill-conditioned water and bone separation problem. To overcome these problems, statistical DECT reconstruction approaches based on nonlinear forward models counting the beam polychromaticity show great potential for giving accurate fraction images. This work proposes a full-spectral Bayesian reconstruction approach which allows the reconstruction of high quality fraction images from ordinary polychromatic measurements. This approach is based on a Gaussian noise model with unknown variance assigned directly to the projections without taking negative-log. Referring to Bayesian inferences, the decomposition fractions and observation variance are estimated by using the joint maximum a posteriori (MAP) estimation method. Subject to an adaptive prior model assigned to the variance, the joint estimation problem is then simplified into a single estimation problem. It transforms the joint MAP estimation problem into a minimization problem with a nonquadratic cost function. To solve it, the use of a monotone conjugate gradient algorithm with suboptimal descent steps is proposed. The performance of the proposed approach is analyzed with both simulated and experimental data. The results show that the proposed Bayesian approach is robust to noise and materials. It is also necessary to have the

  16. Multiscale Materials Modeling Workshop Summary

    DOT National Transportation Integrated Search

    2013-12-01

    This report summarizes a 2-day workshop held to share information on multiscale material modeling. The aim was to gain expert feedback on the state of the art and identify Exploratory Advanced Research (EAR) Program opportunities for multiscale mater...

  17. A Simple Iterative Model Accurately Captures Complex Trapline Formation by Bumblebees Across Spatial Scales and Flower Arrangements

    PubMed Central

    Reynolds, Andrew M.; Lihoreau, Mathieu; Chittka, Lars

    2013-01-01

    Pollinating bees develop foraging circuits (traplines) to visit multiple flowers in a manner that minimizes overall travel distance, a task analogous to the travelling salesman problem. We report on an in-depth exploration of an iterative improvement heuristic model of bumblebee traplining previously found to accurately replicate the establishment of stable routes by bees between flowers distributed over several hectares. The critical test for a model is its predictive power for empirical data for which the model has not been specifically developed, and here the model is shown to be consistent with observations from different research groups made at several spatial scales and using multiple configurations of flowers. We refine the model to account for the spatial search strategy of bees exploring their environment, and test several previously unexplored predictions. We find that the model predicts accurately 1) the increasing propensity of bees to optimize their foraging routes with increasing spatial scale; 2) that bees cannot establish stable optimal traplines for all spatial configurations of rewarding flowers; 3) the observed trade-off between travel distance and prioritization of high-reward sites (with a slight modification of the model); 4) the temporal pattern with which bees acquire approximate solutions to travelling salesman-like problems over several dozen foraging bouts; 5) the instability of visitation schedules in some spatial configurations of flowers; 6) the observation that in some flower arrays, bees' visitation schedules are highly individually different; 7) the searching behaviour that leads to efficient location of flowers and routes between them. Our model constitutes a robust theoretical platform to generate novel hypotheses and refine our understanding about how small-brained insects develop a representation of space and use it to navigate in complex and dynamic environments. PMID:23505353

  18. Hindered rotor models with variable kinetic functions for accurate thermodynamic and kinetic predictions

    NASA Astrophysics Data System (ADS)

    Reinisch, Guillaume; Leyssale, Jean-Marc; Vignoles, Gérard L.

    2010-10-01

    We present an extension of some popular hindered rotor (HR) models, namely, the one-dimensional HR (1DHR) and the degenerated two-dimensional HR (d2DHR) models, allowing for a simple and accurate treatment of internal rotations. This extension, based on the use of a variable kinetic function in the Hamiltonian instead of a constant reduced moment of inertia, is extremely suitable in the case of rocking/wagging motions involved in dissociation or atom transfer reactions. The variable kinetic function is first introduced in the framework of a classical 1DHR model. Then, an effective temperature and potential dependent constant is proposed in the cases of quantum 1DHR and classical d2DHR models. These methods are finally applied to the atom transfer reaction SiCl3+BCl3→SiCl4+BCl2. We show, for this particular case, that a proper accounting of internal rotations greatly improves the accuracy of thermodynamic and kinetic predictions. Moreover, our results confirm (i) that using a suitably defined kinetic function appears to be very adapted to such problems; (ii) that the separability assumption of independent rotations seems justified; and (iii) that a quantum mechanical treatment is not a substantial improvement with respect to a classical one.

  19. Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

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

    Nielsen, Jens; D’Avezac, Mayeul; Hetherington, James

    2013-12-14

    Ab initio kinetic Monte Carlo (KMC) simulations have been successfully applied for over two decades to elucidate the underlying physico-chemical phenomena on the surfaces of heterogeneous catalysts. These simulations necessitate detailed knowledge of the kinetics of elementary reactions constituting the reaction mechanism, and the energetics of the species participating in the chemistry. The information about the energetics is encoded in the formation energies of gas and surface-bound species, and the lateral interactions between adsorbates on the catalytic surface, which can be modeled at different levels of detail. The majority of previous works accounted for only pairwise-additive first nearest-neighbor interactions. Moremore » recently, cluster-expansion Hamiltonians incorporating long-range interactions and many-body terms have been used for detailed estimations of catalytic rate [C. Wu, D. J. Schmidt, C. Wolverton, and W. F. Schneider, J. Catal. 286, 88 (2012)]. In view of the increasing interest in accurate predictions of catalytic performance, there is a need for general-purpose KMC approaches incorporating detailed cluster expansion models for the adlayer energetics. We have addressed this need by building on the previously introduced graph-theoretical KMC framework, and we have developed Zacros, a FORTRAN2003 KMC package for simulating catalytic chemistries. To tackle the high computational cost in the presence of long-range interactions we introduce parallelization with OpenMP. We further benchmark our framework by simulating a KMC analogue of the NO oxidation system established by Schneider and co-workers [J. Catal. 286, 88 (2012)]. We show that taking into account only first nearest-neighbor interactions may lead to large errors in the prediction of the catalytic rate, whereas for accurate estimates thereof, one needs to include long-range terms in the cluster expansion.« less

  20. Accurate Treatment of Collisions and Water-Delivery in Models of Terrestrial Planet Formation

    NASA Astrophysics Data System (ADS)

    Haghighipour, Nader; Maindl, Thomas; Schaefer, Christoph

    2017-10-01

    It is widely accepted that collisions among solid bodies, ignited by their interactions with planetary embryos is the key process in the formation of terrestrial planets and transport of volatiles and chemical compounds to their accretion zones. Unfortunately, due to computational complexities, these collisions are often treated in a rudimentary way. Impacts are considered to be perfectly inelastic and volatiles are considered to be fully transferred from one object to the other. This perfect-merging assumption has profound effects on the mass and composition of final planetary bodies as it grossly overestimates the masses of these objects and the amounts of volatiles and chemical elements transferred to them. It also entirely neglects collisional-loss of volatiles (e.g., water) and draws an unrealistic connection between these properties and the chemical structure of the protoplanetary disk (i.e., the location of their original carriers). We have developed a new and comprehensive methodology to simulate growth of embryos to planetary bodies where we use a combination of SPH and N-body codes to accurately model collisions as well as the transport/transfer of chemical compounds. Our methodology accounts for the loss of volatiles (e.g., ice sublimation) during the orbital evolution of their careers and accurately tracks their transfer from one body to another. Results of our simulations show that traditional N-body modeling of terrestrial planet formation overestimates the amount of the mass and water contents of the final planets by over 60% implying that not only the amount of water they suggest is far from being realistic, small planets such as Mars can also form in these simulations when collisions are treated properly. We will present details of our methodology and discuss its implications for terrestrial planet formation and water delivery to Earth.

  1. Doppler ultrasound compatible plastic material for use in rigid flow models.

    PubMed

    Wong, Emily Y; Thorne, Meghan L; Nikolov, Hristo N; Poepping, Tamie L; Holdsworth, David W

    2008-11-01

    A technique for the rapid but accurate fabrication of multiple flow phantoms with variations in vascular geometry would be desirable in the investigation of carotid atherosclerosis. This study demonstrates the feasibility and efficacy of implementing numerically controlled direct-machining of vascular geometries into Doppler ultrasound (DUS)-compatible plastic for the easy fabrication of DUS flow phantoms. Candidate plastics were tested for longitudinal speed of sound (SoS) and acoustic attenuation at the diagnostic frequency of 5 MHz. Teflon was found to have the most appropriate SoS (1376 +/- 40 m s(-1) compared with 1540 m s(-1) in soft tissue) and thus was selected to construct a carotid bifurcation flow model with moderate eccentric stenosis. The vessel geometry was machined directly into Teflon using a numerically controlled milling technique. Geometric accuracy of the phantom lumen was verified using nondestructive micro-computed tomography. Although Teflon displayed a higher attenuation coefficient than other tested materials, Doppler data acquired in the Teflon flow model indicated that sufficient signal power was delivered throughout the depth of the vessel and provided comparable velocity profiles to that obtained in the tissue-mimicking phantom. Our results indicate that Teflon provides the best combination of machinability and DUS compatibility, making it an appropriate choice for the fabrication of rigid DUS flow models using a direct-machining method.

  2. 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.

  3. Challenges in Materials Transformation Modeling for Polyolefins Industry

    NASA Astrophysics Data System (ADS)

    Lai, Shih-Yaw; Swogger, Kurt W.

    2004-06-01

    Unlike most published polymer processing and/or forming research, the transformation of polyolefins to fabricated articles often involves non-confined flow or so-called free surface flow (e.g. fiber spinning, blown films, and cast films) in which elongational flow takes place during a fabrication process. Obviously, the characterization and validation of extensional rheological parameters and their use to develop rheological constitutive models are the focus of polyolefins materials transformation research. Unfortunately, there are challenges that remain with limited validation for non-linear, non-isothermal constitutive models for polyolefins. Further complexity arises in the transformation of polyolefins in the elongational flow system as it involves stress-induced crystallization process. The complicated nature of elongational, non-linear rheology and non-isothermal crystallization kinetics make the development of numerical methods very challenging for the polyolefins materials forming modeling. From the product based company standpoint, the challenges of materials transformation research go beyond elongational rheology, crystallization kinetics and its numerical modeling. In order to make models useful for the polyolefin industry, it is critical to develop links between molecular parameters to both equipment and materials forming parameters. The recent advances in the constrained geometry catalysis and materials sciences understanding (INSITE technology and molecular design capability) has made industrial polyolefinic materials forming modeling more viable due to the fact that the molecular structure of the polymer can be well predicted and controlled during the polymerization. In this paper, we will discuss inter-relationship (models) among molecular parameters such as polymer molecular weight (Mw), molecular weight distribution (MWD), long chain branching (LCB), short chain branching (SCB or comonomer types and distribution) and their affects on shear and

  4. Multi-material decomposition of spectral CT images

    NASA Astrophysics Data System (ADS)

    Mendonça, Paulo R. S.; Bhotika, Rahul; Maddah, Mahnaz; Thomsen, Brian; Dutta, Sandeep; Licato, Paul E.; Joshi, Mukta C.

    2010-04-01

    Spectral Computed Tomography (Spectral CT), and in particular fast kVp switching dual-energy computed tomography, is an imaging modality that extends the capabilities of conventional computed tomography (CT). Spectral CT enables the estimation of the full linear attenuation curve of the imaged subject at each voxel in the CT volume, instead of a scalar image in Hounsfield units. Because the space of linear attenuation curves in the energy ranges of medical applications can be accurately described through a two-dimensional manifold, this decomposition procedure would be, in principle, limited to two materials. This paper describes an algorithm that overcomes this limitation, allowing for the estimation of N-tuples of material-decomposed images. The algorithm works by assuming that the mixing of substances and tissue types in the human body has the physicochemical properties of an ideal solution, which yields a model for the density of the imaged material mix. Under this model the mass attenuation curve of each voxel in the image can be estimated, immediately resulting in a material-decomposed image triplet. Decomposition into an arbitrary number of pre-selected materials can be achieved by automatically selecting adequate triplets from an application-specific material library. The decomposition is expressed in terms of the volume fractions of each constituent material in the mix; this provides for a straightforward, physically meaningful interpretation of the data. One important application of this technique is in the digital removal of contrast agent from a dual-energy exam, producing a virtual nonenhanced image, as well as in the quantification of the concentration of contrast observed in a targeted region, thus providing an accurate measure of tissue perfusion.

  5. Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction.

    PubMed

    Whittleton, Sarah R; Otero-de-la-Roza, A; Johnson, Erin R

    2017-02-14

    Accurate energy ranking is a key facet to the problem of first-principles crystal-structure prediction (CSP) of molecular crystals. This work presents a systematic assessment of B86bPBE-XDM, a semilocal density functional combined with the exchange-hole dipole moment (XDM) dispersion model, for energy ranking using 14 compounds from the first five CSP blind tests. Specifically, the set of crystals studied comprises 11 rigid, planar compounds and 3 co-crystals. The experimental structure was correctly identified as the lowest in lattice energy for 12 of the 14 total crystals. One of the exceptions is 4-hydroxythiophene-2-carbonitrile, for which the experimental structure was correctly identified once a quasi-harmonic estimate of the vibrational free-energy contribution was included, evidencing the occasional importance of thermal corrections for accurate energy ranking. The other exception is an organic salt, where charge-transfer error (also called delocalization error) is expected to cause the base density functional to be unreliable. Provided the choice of base density functional is appropriate and an estimate of temperature effects is used, XDM-corrected density-functional theory is highly reliable for the energetic ranking of competing crystal structures.

  6. Equivalent-Continuum Modeling of Nano-Structured Materials

    NASA Technical Reports Server (NTRS)

    Odegard, Gregory M.; Gates, Thomas S.; Nicholson, Lee M.; Wise, Kristopher E.

    2001-01-01

    A method has been developed for modeling structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with an equivalent-continuum model. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As an important example with direct application to the development and characterization of single-walled carbon nanotubes, the model has been applied to determine the effective continuum geometry of a graphene sheet. A representative volume element of the equivalent-continuum model has been developed with an effective thickness. This effective thickness has been shown to be similar to, but slightly smaller than, the interatomic spacing of graphite.

  7. Examination of rapid phase change in copper wires to improve material models and understanding of burst

    NASA Astrophysics Data System (ADS)

    Olles, Joseph; Garasi, Christopher; Ball, J. Patrick

    2017-11-01

    Electrically-pulsed wires undergo multiple phase changes including a postulated metastable phase resulting in explosive wire growth. Simulations using the MHD approximation attempt to account for the governing physics, but lack the material properties (equations-of-state and electrical conductivity) to accurately predict the phase evolution of the exploding (bursting) wire. To explore the dynamics of an exploding copper wire (in water), we employ a digital micro-Schlieren streak photography technique. This imaging quantifies wire expansion and shock waves emitted from the wire during phase changes. Using differential voltage probes, a Rogowski coil, and timing fiducials, the phase change of the wire is aligned with electrical power and energy deposition. Time-correlated electrical diagnostics and imaging allow for detailed validation of MHD simulations, comparing observed phases with phase change details found in the material property descriptions. In addition to streak imaging, a long exposure image is taken to capture axial striations along the length of the wire. These images are used to compare with results from 3D MHD simulations which propose that these perturbations impact the rate of wire expansion and temporal change in phases. If successful, the experimental data will identify areas for improvement in the material property models, and modeling results will provide insight into the details of phase change in the wire with correlation to variations in the electrical signals.

  8. DEM modeling of flexible structures against granular material avalanches

    NASA Astrophysics Data System (ADS)

    Lambert, Stéphane; Albaba, Adel; Nicot, François; Chareyre, Bruno

    2016-04-01

    This article presents the numerical modeling of flexible structures intended to contain avalanches of granular and coarse material (e.g. rock slide, a debris slide). The numerical model is based on a discrete element method (YADE-Dem). The DEM modeling of both the flowing granular material and the flexible structure are detailed before presenting some results. The flowing material consists of a dry polydisperse granular material accounting for the non-sphericity of real materials. The flexible structure consists in a metallic net hanged on main cables, connected to the ground via anchors, on both sides of the channel, including dissipators. All these components were modeled as flexible beams or wires, with mechanical parameters defined from literature data. The simulation results are presented with the aim of investigating the variability of the structure response depending on different parameters related to the structure (inclination of the fence, with/without brakes, mesh size opening), but also to the channel (inclination). Results are then compared with existing recommendations in similar fields.

  9. Micro-mechanics modelling of smart materials

    NASA Astrophysics Data System (ADS)

    Shah, Syed Asim Ali

    Metal Matrix ceramic-reinforced composites are rapidly becoming strong candidates as structural materials for many high temperature and engineering applications. Metal matrix composites (MMC) combine the ductile properties of the matrix with a brittle phase of the reinforcement, leading to high stiffness and strength with a reduction in structural weight. The main objective of using a metal matrix composite system is to increase service temperature or improve specific mechanical properties of structural components by replacing existing super alloys.The purpose of the study is to investigate, develop and implement second phase reinforcement alloy strengthening empirical model with SiCp reinforced A359 aluminium alloy composites on the particle-matrix interface and the overall mechanical properties of the material.To predict the interfacial fracture strength of aluminium, in the presence of silicon segregation, an empirical model has been modified. This model considers the interfacial energy caused by segregation of impurities at the interface and uses Griffith crack type arguments to predict the formation energies of impurities at the interface. Based on this, model simulations were conducted at nano scale specifically at the interface and the interfacial strengthening behaviour of reinforced aluminium alloy system was expressed in terms of elastic modulus.The numerical model shows success in making prediction possible of trends in relation to segregation and interfacial fracture strength behaviour in SiC particle-reinforced aluminium matrix composites. The simulation models using various micro scale modelling techniques to the aluminum alloy matrix composite, strengthenedwith varying amounts of silicon carbide particulate were done to predict the material state at critical points with properties of Al-SiC which had been heat treated.In this study an algorithm is developed to model a hard ceramic particle in a soft matrix with a clear distinct interface and a strain

  10. New material model for simulating large impacts on rocky bodies

    NASA Astrophysics Data System (ADS)

    Tonge, A.; Barnouin, O.; Ramesh, K.

    2014-07-01

    Large impact craters on an asteroid can provide insights into its internal structure. These craters can expose material from the interior of the body at the impact site [e.g., 1]; additionally, the impact sends stress waves throughout the body, which interrogate the asteroid's interior. Through a complex interplay of processes, such impacts can result in a variety of motions, the consequence of which may appear as lineaments that are exposed over all or portions of the asteroid's surface [e.g., 2,3]. While analytic, scaling, and heuristic arguments can provide some insight into general phenomena on asteroids, interpreting the results of a specific impact event, or series of events, on a specific asteroid geometry generally necessitates the use of computational approaches that can solve for the stress and displacement history resulting from an impact event. These computational approaches require a constitutive model for the material, which relates the deformation history of a small material volume to the average force on the boundary of that material volume. In this work, we present a new material model that is suitable for simulating the failure of rocky materials during impact events. This material model is similar to the model discussed in [4]. The new material model incorporates dynamic sub-scale crack interactions through a micro-mechanics-based damage model, thermodynamic effects through the use of a Mie-Gruneisen equation of state, and granular flow of the fully damaged material. The granular flow model includes dilatation resulting from the mutual interaction of small fragments of material (grains) as they are forced to slide and roll over each other and includes a P-α type porosity model to account for compaction of the granular material in a subsequent impact event. The micro-mechanics-based damage model provides a direct connection between the flaw (crack) distribution in the material and the rate-dependent strength. By connecting the rate

  11. Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates.

    PubMed

    Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo

    2017-03-14

    The calculation of the energy gap between the magnetic states of organic poly-radicals still represents a challenging playground for quantum chemistry, and high-level techniques are required to obtain accurate estimates. On these grounds, the aim of the present study is twofold. From the one side, it shows that, thanks to recent algorithmic and technical improvements, we are able to compute reliable quantum mechanical results for the systems of current fundamental and technological interest. From the other side, proper parameterization of a simple Hubbard Hamiltonian allows for a sound rationalization of magnetic gaps in terms of basic physical effects, unraveling the role played by electron delocalization, Coulomb repulsion, and effective exchange in tuning the magnetic character of the ground state. As case studies, we have chosen three prototypical organic tri-radicals, namely, 1,3,5-trimethylenebenzene, 1,3,5-tridehydrobenzene, and 1,2,3-tridehydrobenzene, which differ either for geometric or electronic structure. After discussing the differences among the three species and their consequences on the magnetic properties in terms of the simple model mentioned above, accurate and reliable values for the energy gap between the lowest quartet and doublet states are computed by means of the so-called difference dedicated configuration interaction (DDCI) technique, and the final results are discussed and compared to both available experimental and computational estimates.

  12. Material Modeling of Stony Meteorites for Mechanical Properties

    NASA Astrophysics Data System (ADS)

    Agrawal, P.

    2016-12-01

    To assess the threat posed by an asteroid entering Earth's atmosphere, one must predict if, when, and how it fragments during entry. A comprehensive understanding of the asteroid material properties is needed to achieve this objective. At present, the meteorite material found on earth are the only objects (other than synthetic meteorites) from an entering asteroid that can be used as representative material and be tested inside a laboratory setting. Due to limited number of meteorites available for testing it is difficult to develop a material model that can be purely based on statistics from the test data. Therefore, we are developing computational models to determine the effective material properties of stony meteorites and in turn deduce the properties of asteroids. The internal structure of meteorites are very complex. They consists of several minerals that include the silica based materials such as Olivine, Pyroxene, Feldspar that are found in terrestrial rocks, as well as Fe-Ni based minerals such as Kamacite, Troilite and Taenite that are unique to meteorites. Each of these minerals have different densities and mechanical properties. In addition, the meteorites have different phases that can be summarized as chondrules, metal and matrix. The meteorites have varying degree of porosity and pre-cracked structure. In order to account for diverse petrology of the meteorites a unique methodology is developed the form of unit cell model. The unit cell is representative volume that accounts for diverse minerals, porosity, and matrix composition inside a meteorite. All the minerals and phases inside these unit cells are randomly distributed. Several hundreds of Monte-Carlo simulations are performed to generate the effective mechanical properties such as Young's Modulus and Poisson's Ratio of the unit cell. Stress-strain curves as well as strength estimates are generated based on the unit cell models. These estimates will used as material models for full scale

  13. Anatomically accurate individual face modeling.

    PubMed

    Zhang, Yu; Prakash, Edmond C; Sung, Eric

    2003-01-01

    This paper presents a new 3D face model of a specific person constructed from the anatomical perspective. By exploiting the laser range data, a 3D facial mesh precisely representing the skin geometry is reconstructed. Based on the geometric facial mesh, we develop a deformable multi-layer skin model. It takes into account the nonlinear stress-strain relationship and dynamically simulates the non-homogenous behavior of the real skin. The face model also incorporates a set of anatomically-motivated facial muscle actuators and underlying skull structure. Lagrangian mechanics governs the facial motion dynamics, dictating the dynamic deformation of facial skin in response to the muscle contraction.

  14. 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.

  15. Fast and Accurate Prediction of Numerical Relativity Waveforms from Binary Black Hole Coalescences Using Surrogate Models

    NASA Astrophysics Data System (ADS)

    Blackman, Jonathan; Field, Scott E.; Galley, Chad R.; Szilágyi, Béla; Scheel, Mark A.; Tiglio, Manuel; Hemberger, Daniel A.

    2015-09-01

    Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic -2Yℓm waveform modes resolved by the NR code up to ℓ=8 . We compare our surrogate model to effective one body waveforms from 50 M⊙ to 300 M⊙ for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases).

  16. Fast and Accurate Prediction of Numerical Relativity Waveforms from Binary Black Hole Coalescences Using Surrogate Models.

    PubMed

    Blackman, Jonathan; Field, Scott E; Galley, Chad R; Szilágyi, Béla; Scheel, Mark A; Tiglio, Manuel; Hemberger, Daniel A

    2015-09-18

    Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic _{-2}Y_{ℓm} waveform modes resolved by the NR code up to ℓ=8. We compare our surrogate model to effective one body waveforms from 50M_{⊙} to 300M_{⊙} for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases).

  17. Nonlinear ultrasonics for material state awareness

    NASA Astrophysics Data System (ADS)

    Jacobs, L. J.

    2014-02-01

    Predictive health monitoring of structural components will require the development of advanced sensing techniques capable of providing quantitative information on the damage state of structural materials. By focusing on nonlinear acoustic techniques, it is possible to measure absolute, strength based material parameters that can then be coupled with uncertainty models to enable accurate and quantitative life prediction. Starting at the material level, this review will present current research that involves a combination of sensing techniques and physics-based models to characterize damage in metallic materials. In metals, these nonlinear ultrasonic measurements can sense material state, before the formation of micro- and macro-cracks. Typically, cracks of a measurable size appear quite late in a component's total life, while the material's integrity in terms of toughness and strength gradually decreases due to the microplasticity (dislocations) and associated change in the material's microstructure. This review focuses on second harmonic generation techniques. Since these nonlinear acoustic techniques are acoustic wave based, component interrogation can be performed with bulk, surface and guided waves using the same underlying material physics; these nonlinear ultrasonic techniques provide results which are independent of the wave type used. Recent physics-based models consider the evolution of damage due to dislocations, slip bands, interstitials, and precipitates in the lattice structure, which can lead to localized damage.

  18. Quantify patient-specific coronary material property and its impact on stress/strain calculations using in vivo IVUS data and 3D FSI models: a pilot study

    PubMed Central

    Guo, Xiaoya; Zhu, Jian; Maehara, Akiko; Monoly, David; Samady, Habib; Wang, Liang; Billiar, Kristen L.; Zheng, Jie; Yang, Chun; Mintz, Gary S.; Giddens, Don P.; Tang, Dalin

    2016-01-01

    Computational models have been used to calculate plaque stress and strain for plaque progression and rupture investigations. An intravascular ultrasound (IVUS)-based modeling approach is proposed to quantify in vivo vessel material properties for more accurate stress/strain calculations. In vivo Cine IVUS and VH-IVUS coronary plaque data were acquired from one patient with informed consent obtained. Cine IVUS data and 3D thin-slice models with axial stretch were used to determine patient-specific vessel material properties. Twenty full 3D fluid–structure interaction models with ex vivo and in vivo material properties and various axial and circumferential shrink combinations were constructed to investigate the material stiffness impact on stress/strain calculations. The approximate circumferential Young’s modulus over stretch ratio interval [1.0, 1.1] for an ex vivo human plaque sample and two slices (S6 and S18) from our IVUS data were 1631, 641, and 346 kPa, respectively. Average lumen stress/strain values from models using ex vivo, S6 and S18 materials with 5 % axial shrink and proper circumferential shrink were 72.76, 81.37, 101.84 kPa and 0.0668, 0.1046, and 0.1489, respectively. The average cap strain values from S18 material models were 150–180 % higher than those from the ex vivo material models. The corresponding percentages for the average cap stress values were 50–75 %. Dropping axial and circumferential shrink consideration led to stress and strain over-estimations. In vivo vessel material properties may be considerably softer than those from ex vivo data. Material stiffness variations may cause 50–75 % stress and 150–180 % strain variations. PMID:27561649

  19. Using Virtual Testing for Characterization of Composite Materials

    NASA Astrophysics Data System (ADS)

    Harrington, Joseph

    Composite materials are finally providing uses hitherto reserved for metals in structural systems applications -- airframes and engine containment systems, wraps for repair and rehabilitation, and ballistic/blast mitigation systems. They have high strength-to-weight ratios, are durable and resistant to environmental effects, have high impact strength, and can be manufactured in a variety of shapes. Generalized constitutive models are being developed to accurately model composite systems so they can be used in implicit and explicit finite element analysis. These models require extensive characterization of the composite material as input. The particular constitutive model of interest for this research is a three-dimensional orthotropic elasto-plastic composite material model that requires a total of 12 experimental stress-strain curves, yield stresses, and Young's Modulus and Poisson's ratio in the material directions as input. Sometimes it is not possible to carry out reliable experimental tests needed to characterize the composite material. One solution is using virtual testing to fill the gaps in available experimental data. A Virtual Testing Software System (VTSS) has been developed to address the need for a less restrictive method to characterize a three-dimensional orthotropic composite material. The system takes in the material properties of the constituents and completes all 12 of the necessary characterization tests using finite element (FE) models. Verification and validation test cases demonstrate the capabilities of the VTSS.

  20. Probabilistic material degradation model for aerospace materials subjected to high temperature, mechanical and thermal fatigue, and creep

    NASA Technical Reports Server (NTRS)

    Boyce, L.

    1992-01-01

    A probabilistic general material strength degradation model has been developed for structural components of aerospace propulsion systems subjected to diverse random effects. The model has been implemented in two FORTRAN programs, PROMISS (Probabilistic Material Strength Simulator) and PROMISC (Probabilistic Material Strength Calibrator). PROMISS calculates the random lifetime strength of an aerospace propulsion component due to as many as eighteen diverse random effects. Results are presented in the form of probability density functions and cumulative distribution functions of lifetime strength. PROMISC calibrates the model by calculating the values of empirical material constants.

  1. Utilizing Adjoint-Based Error Estimates for Surrogate Models to Accurately Predict Probabilities of Events

    DOE PAGES

    Butler, Troy; Wildey, Timothy

    2018-01-01

    In thist study, we develop a procedure to utilize error estimates for samples of a surrogate model to compute robust upper and lower bounds on estimates of probabilities of events. We show that these error estimates can also be used in an adaptive algorithm to simultaneously reduce the computational cost and increase the accuracy in estimating probabilities of events using computationally expensive high-fidelity models. Specifically, we introduce the notion of reliability of a sample of a surrogate model, and we prove that utilizing the surrogate model for the reliable samples and the high-fidelity model for the unreliable samples gives preciselymore » the same estimate of the probability of the output event as would be obtained by evaluation of the original model for each sample. The adaptive algorithm uses the additional evaluations of the high-fidelity model for the unreliable samples to locally improve the surrogate model near the limit state, which significantly reduces the number of high-fidelity model evaluations as the limit state is resolved. Numerical results based on a recently developed adjoint-based approach for estimating the error in samples of a surrogate are provided to demonstrate (1) the robustness of the bounds on the probability of an event, and (2) that the adaptive enhancement algorithm provides a more accurate estimate of the probability of the QoI event than standard response surface approximation methods at a lower computational cost.« less

  2. Utilizing Adjoint-Based Error Estimates for Surrogate Models to Accurately Predict Probabilities of Events

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

    Butler, Troy; Wildey, Timothy

    In thist study, we develop a procedure to utilize error estimates for samples of a surrogate model to compute robust upper and lower bounds on estimates of probabilities of events. We show that these error estimates can also be used in an adaptive algorithm to simultaneously reduce the computational cost and increase the accuracy in estimating probabilities of events using computationally expensive high-fidelity models. Specifically, we introduce the notion of reliability of a sample of a surrogate model, and we prove that utilizing the surrogate model for the reliable samples and the high-fidelity model for the unreliable samples gives preciselymore » the same estimate of the probability of the output event as would be obtained by evaluation of the original model for each sample. The adaptive algorithm uses the additional evaluations of the high-fidelity model for the unreliable samples to locally improve the surrogate model near the limit state, which significantly reduces the number of high-fidelity model evaluations as the limit state is resolved. Numerical results based on a recently developed adjoint-based approach for estimating the error in samples of a surrogate are provided to demonstrate (1) the robustness of the bounds on the probability of an event, and (2) that the adaptive enhancement algorithm provides a more accurate estimate of the probability of the QoI event than standard response surface approximation methods at a lower computational cost.« less

  3. Mathematical Modeling of Ultraporous Nonmetallic Reticulated Materials

    NASA Astrophysics Data System (ADS)

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

    2015-01-01

    We have developed an imitation statistical mathematical model reflecting the structure and the thermal, electrophysical, and optical properties of nonmetallic ultraporous reticulated materials. This model, in combination 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 such as the radiative and conductive heat conductivities, the spectral scattering and absorption coefficients, the scattering indicatrix, and the dielectric constants, which are of great practical interest but are difficult to investigate.

  4. An inverse method for determining the spatially resolved properties of viscoelastic–viscoplastic three-dimensional printed materials

    PubMed Central

    Chen, X.; Ashcroft, I. A.; Wildman, R. D.; Tuck, C. J.

    2015-01-01

    A method using experimental nanoindentation and inverse finite-element analysis (FEA) has been developed that enables the spatial variation of material constitutive properties to be accurately determined. The method was used to measure property variation in a three-dimensional printed (3DP) polymeric material. The accuracy of the method is dependent on the applicability of the constitutive model used in the inverse FEA, hence four potential material models: viscoelastic, viscoelastic–viscoplastic, nonlinear viscoelastic and nonlinear viscoelastic–viscoplastic were evaluated, with the latter enabling the best fit to experimental data. Significant changes in material properties were seen in the depth direction of the 3DP sample, which could be linked to the degree of cross-linking within the material, a feature inherent in a UV-cured layer-by-layer construction method. It is proposed that the method is a powerful tool in the analysis of manufacturing processes with potential spatial property variation that will also enable the accurate prediction of final manufactured part performance. PMID:26730216

  5. An inverse method for determining the spatially resolved properties of viscoelastic-viscoplastic three-dimensional printed materials.

    PubMed

    Chen, X; Ashcroft, I A; Wildman, R D; Tuck, C J

    2015-11-08

    A method using experimental nanoindentation and inverse finite-element analysis (FEA) has been developed that enables the spatial variation of material constitutive properties to be accurately determined. The method was used to measure property variation in a three-dimensional printed (3DP) polymeric material. The accuracy of the method is dependent on the applicability of the constitutive model used in the inverse FEA, hence four potential material models: viscoelastic, viscoelastic-viscoplastic, nonlinear viscoelastic and nonlinear viscoelastic-viscoplastic were evaluated, with the latter enabling the best fit to experimental data. Significant changes in material properties were seen in the depth direction of the 3DP sample, which could be linked to the degree of cross-linking within the material, a feature inherent in a UV-cured layer-by-layer construction method. It is proposed that the method is a powerful tool in the analysis of manufacturing processes with potential spatial property variation that will also enable the accurate prediction of final manufactured part performance.

  6. Engineering light emission of two-dimensional materials in both the weak and strong coupling regimes

    NASA Astrophysics Data System (ADS)

    Brotons-Gisbert, Mauro; Martínez-Pastor, Juan P.; Ballesteros, Guillem C.; Gerardot, Brian D.; Sánchez-Royo, Juan F.

    2018-01-01

    Two-dimensional (2D) materials have promising applications in optoelectronics, photonics, and quantum technologies. However, their intrinsically low light absorption limits their performance, and potential devices must be accurately engineered for optimal operation. Here, we apply a transfer matrix-based source-term method to optimize light absorption and emission in 2D materials and related devices in weak and strong coupling regimes. The implemented analytical model accurately accounts for experimental results reported for representative 2D materials such as graphene and MoS2. The model has been extended to propose structures to optimize light emission by exciton recombination in MoS2 single layers, light extraction from arbitrarily oriented dipole monolayers, and single-photon emission in 2D materials. Also, it has been successfully applied to retrieve exciton-cavity interaction parameters from MoS2 microcavity experiments. The present model appears as a powerful and versatile tool for the design of new optoelectronic devices based on 2D semiconductors such as quantum light sources and polariton lasers.

  7. High strain-rate soft material characterization via inertial cavitation

    NASA Astrophysics Data System (ADS)

    Estrada, Jonathan B.; Barajas, Carlos; Henann, David L.; Johnsen, Eric; Franck, Christian

    2018-03-01

    Mechanical characterization of soft materials at high strain-rates is challenging due to their high compliance, slow wave speeds, and non-linear viscoelasticity. Yet, knowledge of their material behavior is paramount across a spectrum of biological and engineering applications from minimizing tissue damage in ultrasound and laser surgeries to diagnosing and mitigating impact injuries. To address this significant experimental hurdle and the need to accurately measure the viscoelastic properties of soft materials at high strain-rates (103-108 s-1), we present a minimally invasive, local 3D microrheology technique based on inertial microcavitation. By combining high-speed time-lapse imaging with an appropriate theoretical cavitation framework, we demonstrate that this technique has the capability to accurately determine the general viscoelastic material properties of soft matter as compliant as a few kilopascals. Similar to commercial characterization algorithms, we provide the user with significant flexibility in evaluating several constitutive laws to determine the most appropriate physical model for the material under investigation. Given its straightforward implementation into most current microscopy setups, we anticipate that this technique can be easily adopted by anyone interested in characterizing soft material properties at high loading rates including hydrogels, tissues and various polymeric specimens.

  8. Numerical modeling of fluid-structure interaction in arteries with anisotropic polyconvex hyperelastic and anisotropic viscoelastic material models at finite strains.

    PubMed

    Balzani, Daniel; Deparis, Simone; Fausten, Simon; Forti, Davide; Heinlein, Alexander; Klawonn, Axel; Quarteroni, Alfio; Rheinbach, Oliver; Schröder, Joerg

    2016-10-01

    The accurate prediction of transmural stresses in arterial walls requires on the one hand robust and efficient numerical schemes for the solution of boundary value problems including fluid-structure interactions and on the other hand the use of a material model for the vessel wall that is able to capture the relevant features of the material behavior. One of the main contributions of this paper is the application of a highly nonlinear, polyconvex anisotropic structural model for the solid in the context of fluid-structure interaction, together with a suitable discretization. Additionally, the influence of viscoelasticity is investigated. The fluid-structure interaction problem is solved using a monolithic approach; that is, the nonlinear system is solved (after time and space discretizations) as a whole without splitting among its components. The linearized block systems are solved iteratively using parallel domain decomposition preconditioners. A simple - but nonsymmetric - curved geometry is proposed that is demonstrated to be suitable as a benchmark testbed for fluid-structure interaction simulations in biomechanics where nonlinear structural models are used. Based on the curved benchmark geometry, the influence of different material models, spatial discretizations, and meshes of varying refinement is investigated. It turns out that often-used standard displacement elements with linear shape functions are not sufficient to provide good approximations of the arterial wall stresses, whereas for standard displacement elements or F-bar formulations with quadratic shape functions, suitable results are obtained. For the time discretization, a second-order backward differentiation formula scheme is used. It is shown that the curved geometry enables the analysis of non-rotationally symmetric distributions of the mechanical fields. For instance, the maximal shear stresses in the fluid-structure interface are found to be higher in the inner curve that corresponds to

  9. 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

  10. Constitutive modeling for isotropic materials (HOST)

    NASA Technical Reports Server (NTRS)

    Lindholm, U. S.; Chan, K. S.; Bodner, S. R.; Weber, R. M.; Walker, K. P.; Cassenti, B. N.

    1985-01-01

    This report presents the results of the second year of work on a problem which is part of the NASA HOST Program. Its goals are: (1) to develop and validate unified constitutive models for isotropic materials, and (2) to demonstrate their usefulness for structural analyses of hot section components of gas turbine engines. The unified models selected for development and evaluation are that of Bodner-Partom and Walker. For model evaluation purposes, a large constitutive data base is generated for a B1900 + Hf alloy by performing uniaxial tensile, creep, cyclic, stress relation, and thermomechanical fatigue (TMF) tests as well as biaxial (tension/torsion) tests under proportional and nonproportional loading over a wide range of strain rates and temperatures. Systematic approaches for evaluating material constants from a small subset of the data base are developed. Correlations of the uniaxial and biaxial tests data with the theories of Bodner-Partom and Walker are performed to establish the accuracy, range of applicability, and integability of the models. Both models are implemented in the MARC finite element computer code and used for TMF analyses. Benchmark notch round experiments are conducted and the results compared with finite-element analyses using the MARC code and the Walker model.

  11. Experimental characterization of the constitutive materials of MgB2 multi-filamentary wires for the development of 3D numerical models

    NASA Astrophysics Data System (ADS)

    Escamez, Guillaume; Sirois, Frédéric; Tousignant, Maxime; Badel, Arnaud; Granger, Capucine; Tixador, Pascal; Bruzek, Christian-Éric

    2017-03-01

    Today MgB2 superconducting wires can be manufactured in long lengths at low cost, which makes this material a good candidate for large scale applications. However, because of its relatively low critical temperature (less than 40 K), it is necessary to operate MgB2 devices in a liquid or gaseous helium environment. In this context, losses in the cryogenic environment must be rigorously minimized, otherwise the use of a superconductor is not worthy. An accurate estimation of the losses at the design stage is therefore mandatory in order to allow determining the device architecture that minimizes the losses. In this paper, we present a complete a 3D finite element model of a 36-filament MgB2 wire based on the architecture of the Italian manufacturer Colombus. In order for the model to be as accurate as possible, we made a substantial effort to characterize all constitutive materials of the wire, namely the E-J characteristics of the MgB2 filaments and the electric and magnetic properties (B-H curves) of nickel and monel, which are the two major non-superconducting components of the wire. All properties were characterized as a function of temperature and magnetic field. Limitations of the characterization and of the model are discussed, in particular the difficulty to extract the maximum relative permeability of nickel and monel from the experimental data, as well as the lack of a thin conductive layer model in the 3D finite element method, which prevents us from taking into account the resistive barriers around the MgB2 filaments in the matrix. Two examples of numerical simulations are provided to illustrate the capabilities of the model in its current state.

  12. System analysis with improved thermo-mechanical fuel rod models for modeling current and advanced LWR materials in accident scenarios

    NASA Astrophysics Data System (ADS)

    Porter, Ian Edward

    A nuclear reactor systems code has the ability to model the system response in an accident scenario based on known initial conditions at the onset of the transient. However, there has been a tendency for these codes to lack the detailed thermo-mechanical fuel rod response models needed for accurate prediction of fuel rod failure. This proposed work will couple today's most widely used steady-state (FRAPCON) and transient (FRAPTRAN) fuel rod models with a systems code TRACE for best-estimate modeling of system response in accident scenarios such as a loss of coolant accident (LOCA). In doing so, code modifications will be made to model gamma heating in LWRs during steady-state and accident conditions and to improve fuel rod thermal/mechanical analysis by allowing axial nodalization of burnup-dependent phenomena such as swelling, cladding creep and oxidation. With the ability to model both burnup-dependent parameters and transient fuel rod response, a fuel dispersal study will be conducted using a hypothetical accident scenario under both PWR and BWR conditions to determine the amount of fuel dispersed under varying conditions. Due to the fuel fragmentation size and internal rod pressure both being dependent on burnup, this analysis will be conducted at beginning, middle and end of cycle to examine the effects that cycle time can play on fuel rod failure and dispersal. Current fuel rod and system codes used by the Nuclear Regulatory Commission (NRC) are compilations of legacy codes with only commonly used light water reactor materials, Uranium Dioxide (UO2), Mixed Oxide (U/PuO 2) and zirconium alloys. However, the events at Fukushima Daiichi and Three Mile Island accident have shown the need for exploration into advanced materials possessing improved accident tolerance. This work looks to further modify the NRC codes to include silicon carbide (SiC), an advanced cladding material proposed by current DOE funded research on accident tolerant fuels (ATF). Several

  13. Analytical Model for Thermal Elastoplastic Stresses of Functionally Graded Materials

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

    Zhai, P. C.; Chen, G.; Liu, L. S.

    2008-02-15

    A modification analytical model is presented for the thermal elastoplastic stresses of functionally graded materials subjected to thermal loading. The presented model follows the analytical scheme presented by Y. L. Shen and S. Suresh [6]. In the present model, the functionally graded materials are considered as multilayered materials. Each layer consists of metal and ceramic with different volume fraction. The ceramic layer and the FGM interlayers are considered as elastic brittle materials. The metal layer is considered as elastic-perfectly plastic ductile materials. Closed-form solutions for different characteristic temperature for thermal loading are presented as a function of the structure geometriesmore » and the thermomechanical properties of the materials. A main advance of the present model is that the possibility of the initial and spread of plasticity from the two sides of the ductile layers taken into account. Comparing the analytical results with the results from the finite element analysis, the thermal stresses and deformation from the present model are in good agreement with the numerical ones.« less

  14. Constraint-Based Routing Models for the Transport of Radioactive Materials

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

    Peterson, Steven K

    2015-01-01

    The Department of Energy (DOE) has a historic programmatic interest in the safe and secure routing, tracking, and transportation risk analysis of radiological materials in the United States. In order to address these program goals, DOE has funded the development of several tools and related systems designed to provide insight to planners and other professionals handling radioactive materials shipments. These systems include the WebTRAGIS (Transportation Routing Analysis Geographic Information System) platform. WebTRAGIS is a browser-based routing application developed at Oak Ridge National Laboratory (ORNL) focused primarily on the safe transport of spent nuclear fuel from US nuclear reactors via railway,more » highway, or waterway. It is also used for the transport planning of low-level radiological waste to depositories such as the Waste Isolation Pilot Plant (WIPP) facility. One particular feature of WebTRAGIS is its coupling with high-resolution population data from ORNL s LandScan project. This allows users to obtain highly accurate population count and density information for use in route planning and risk analysis. To perform the routing and risk analysis WebTRAGIS incorporates a basic routing model methodology, with the additional application of various constraints designed to mimic US Department of Transportation (DOT), DOE, and Nuclear Regulatory Commission (NRC) regulations. Aside from the routing models available in WebTRAGIS, the system relies on detailed or specialized modal networks for the route solutions. These include a highly detailed network model of the US railroad system, the inland and coastal waterways, and a specialized highway network that focuses on the US interstate system and the designated hazardous materials and Highway Route Controlled Quantity (HRCQ) -designated roadways. The route constraints in WebTRAGIS rely upon a series of attributes assigned to the various components of the different modal networks. Routes are determined via

  15. THE EFFECTS OF VIDEO MODELING WITH VOICEOVER INSTRUCTION ON ACCURATE IMPLEMENTATION OF DISCRETE-TRIAL INSTRUCTION

    PubMed Central

    Vladescu, Jason C; Carroll, Regina; Paden, Amber; Kodak, Tiffany M

    2012-01-01

    The present study replicates and extends previous research on the use of video modeling (VM) with voiceover instruction to train staff to implement discrete-trial instruction (DTI). After staff trainees reached the mastery criterion when teaching an adult confederate with VM, they taught a child with a developmental disability using DTI. The results showed that the staff trainees' accurate implementation of DTI remained high, and both child participants acquired new skills. These findings provide additional support that VM may be an effective method to train staff members to conduct DTI. PMID:22844149

  16. The effects of video modeling with voiceover instruction on accurate implementation of discrete-trial instruction.

    PubMed

    Vladescu, Jason C; Carroll, Regina; Paden, Amber; Kodak, Tiffany M

    2012-01-01

    The present study replicates and extends previous research on the use of video modeling (VM) with voiceover instruction to train staff to implement discrete-trial instruction (DTI). After staff trainees reached the mastery criterion when teaching an adult confederate with VM, they taught a child with a developmental disability using DTI. The results showed that the staff trainees' accurate implementation of DTI remained high, and both child participants acquired new skills. These findings provide additional support that VM may be an effective method to train staff members to conduct DTI.

  17. Prediction of porosity of food materials during drying: Current challenges and directions.

    PubMed

    Joardder, Mohammad U H; Kumar, C; Karim, M A

    2017-07-18

    Pore formation in food samples is a common physical phenomenon observed during dehydration processes. The pore evolution during drying significantly affects the physical properties and quality of dried foods. Therefore, it should be taken into consideration when predicting transport processes in the drying sample. Characteristics of pore formation depend on the drying process parameters, product properties and processing time. Understanding the physics of pore formation and evolution during drying will assist in accurately predicting the drying kinetics and quality of food materials. Researchers have been trying to develop mathematical models to describe the pore formation and evolution during drying. In this study, existing porosity models are critically analysed and limitations are identified. Better insight into the factors affecting porosity is provided, and suggestions are proposed to overcome the limitations. These include considerations of process parameters such as glass transition temperature, sample temperature, and variable material properties in the porosity models. Several researchers have proposed models for porosity prediction of food materials during drying. However, these models are either very simplistic or empirical in nature and failed to consider relevant significant factors that influence porosity. In-depth understanding of characteristics of the pore is required for developing a generic model of porosity. A micro-level analysis of pore formation is presented for better understanding, which will help in developing an accurate and generic porosity model.

  18. Computationally-efficient stochastic cluster dynamics method for modeling damage accumulation in irradiated materials

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

    Hoang, Tuan L.; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, CA 94550; Marian, Jaime, E-mail: jmarian@ucla.edu

    2015-11-01

    An improved version of a recently developed stochastic cluster dynamics (SCD) method (Marian and Bulatov, 2012) [6] is introduced as an alternative to rate theory (RT) methods for solving coupled ordinary differential equation (ODE) systems for irradiation damage simulations. SCD circumvents by design the curse of dimensionality of the variable space that renders traditional ODE-based RT approaches inefficient when handling complex defect population comprised of multiple (more than two) defect species. Several improvements introduced here enable efficient and accurate simulations of irradiated materials up to realistic (high) damage doses characteristic of next-generation nuclear systems. The first improvement is a proceduremore » for efficiently updating the defect reaction-network and event selection in the context of a dynamically expanding reaction-network. Next is a novel implementation of the τ-leaping method that speeds up SCD simulations by advancing the state of the reaction network in large time increments when appropriate. Lastly, a volume rescaling procedure is introduced to control the computational complexity of the expanding reaction-network through occasional reductions of the defect population while maintaining accurate statistics. The enhanced SCD method is then applied to model defect cluster accumulation in iron thin films subjected to triple ion-beam (Fe{sup 3+}, He{sup +} and H{sup +}) irradiations, for which standard RT or spatially-resolved kinetic Monte Carlo simulations are prohibitively expensive.« less

  19. Computationally-efficient stochastic cluster dynamics method for modeling damage accumulation in irradiated materials

    NASA Astrophysics Data System (ADS)

    Hoang, Tuan L.; Marian, Jaime; Bulatov, Vasily V.; Hosemann, Peter

    2015-11-01

    An improved version of a recently developed stochastic cluster dynamics (SCD) method (Marian and Bulatov, 2012) [6] is introduced as an alternative to rate theory (RT) methods for solving coupled ordinary differential equation (ODE) systems for irradiation damage simulations. SCD circumvents by design the curse of dimensionality of the variable space that renders traditional ODE-based RT approaches inefficient when handling complex defect population comprised of multiple (more than two) defect species. Several improvements introduced here enable efficient and accurate simulations of irradiated materials up to realistic (high) damage doses characteristic of next-generation nuclear systems. The first improvement is a procedure for efficiently updating the defect reaction-network and event selection in the context of a dynamically expanding reaction-network. Next is a novel implementation of the τ-leaping method that speeds up SCD simulations by advancing the state of the reaction network in large time increments when appropriate. Lastly, a volume rescaling procedure is introduced to control the computational complexity of the expanding reaction-network through occasional reductions of the defect population while maintaining accurate statistics. The enhanced SCD method is then applied to model defect cluster accumulation in iron thin films subjected to triple ion-beam (Fe3+, He+ and H+) irradiations, for which standard RT or spatially-resolved kinetic Monte Carlo simulations are prohibitively expensive.

  20. Accurate Thermal Stresses for Beams: Normal Stress

    NASA Technical Reports Server (NTRS)

    Johnson, Theodore F.; Pilkey, Walter D.

    2002-01-01

    Formulations for a general theory of thermoelasticity to generate accurate thermal stresses for structural members of aeronautical vehicles were developed in 1954 by Boley. The formulation also provides three normal stresses and a shear stress along the entire length of the beam. The Poisson effect of the lateral and transverse normal stresses on a thermally loaded beam is taken into account in this theory by employing an Airy stress function. The Airy stress function enables the reduction of the three-dimensional thermal stress problem to a two-dimensional one. Numerical results from the general theory of thermoelasticity are compared to those obtained from strength of materials. It is concluded that the theory of thermoelasticity for prismatic beams proposed in this paper can be used instead of strength of materials when precise stress results are desired.

  1. Accurate Thermal Stresses for Beams: Normal Stress

    NASA Technical Reports Server (NTRS)

    Johnson, Theodore F.; Pilkey, Walter D.

    2003-01-01

    Formulations for a general theory of thermoelasticity to generate accurate thermal stresses for structural members of aeronautical vehicles were developed in 1954 by Boley. The formulation also provides three normal stresses and a shear stress along the entire length of the beam. The Poisson effect of the lateral and transverse normal stresses on a thermally loaded beam is taken into account in this theory by employing an Airy stress function. The Airy stress function enables the reduction of the three-dimensional thermal stress problem to a two-dimensional one. Numerical results from the general theory of thermoelasticity are compared to those obtained from strength of materials. It is concluded that the theory of thermoelasticity for prismatic beams proposed in this paper can be used instead of strength of materials when precise stress results are desired.

  2. Bidirectional reflectance distribution function measurements and analysis of retroreflective materials.

    PubMed

    Belcour, Laurent; Pacanowski, Romain; Delahaie, Marion; Laville-Geay, Aude; Eupherte, Laure

    2014-12-01

    We compare the performance of various analytical retroreflecting bidirectional reflectance distribution function (BRDF) models to assess how they reproduce accurately measured data of retroreflecting materials. We introduce a new parametrization, the back vector parametrization, to analyze retroreflecting data, and we show that this parametrization better preserves the isotropy of data. Furthermore, we update existing BRDF models to improve the representation of retroreflective data.

  3. A versatile phenomenological model for the S-shaped temperature dependence of photoluminescence energy for an accurate determination of the exciton localization energy in bulk and quantum well structures

    NASA Astrophysics Data System (ADS)

    Dixit, V. K.; Porwal, S.; Singh, S. D.; Sharma, T. K.; Ghosh, Sandip; Oak, S. M.

    2014-02-01

    Temperature dependence of the photoluminescence (PL) peak energy of bulk and quantum well (QW) structures is studied by using a new phenomenological model for including the effect of localized states. In general an anomalous S-shaped temperature dependence of the PL peak energy is observed for many materials which is usually associated with the localization of excitons in band-tail states that are formed due to potential fluctuations. Under such conditions, the conventional models of Varshni, Viña and Passler fail to replicate the S-shaped temperature dependence of the PL peak energy and provide inconsistent and unrealistic values of the fitting parameters. The proposed formalism persuasively reproduces the S-shaped temperature dependence of the PL peak energy and provides an accurate determination of the exciton localization energy in bulk and QW structures along with the appropriate values of material parameters. An example of a strained InAs0.38P0.62/InP QW is presented by performing detailed temperature and excitation intensity dependent PL measurements and subsequent in-depth analysis using the proposed model. Versatility of the new formalism is tested on a few other semiconductor materials, e.g. GaN, nanotextured GaN, AlGaN and InGaN, which are known to have a significant contribution from the localized states. A quantitative evaluation of the fractional contribution of the localized states is essential for understanding the temperature dependence of the PL peak energy of bulk and QW well structures having a large contribution of the band-tail states.

  4. Accurate Theoretical Predictions of the Properties of Energetic Materials

    DTIC Science & Technology

    2008-09-18

    decomposition, Monte Carlo, molecular dynamics, supercritical fluids, solvation and separation, quantum Monte Carlo, potential energy surfaces, RDX , TNAZ...labs, who are contributing to the theoretical efforts, providing data for testing of the models, or aiding in the transition of the methods, models...and results to DoD applications. The major goals of the project are: • Models that describe phase transitions and chemical reactions in

  5. Generalization of the normal-exponential model: exploration of a more accurate parametrisation for the signal distribution on Illumina BeadArrays.

    PubMed

    Plancade, Sandra; Rozenholc, Yves; Lund, Eiliv

    2012-12-11

    Illumina BeadArray technology includes non specific negative control features that allow a precise estimation of the background noise. As an alternative to the background subtraction proposed in BeadStudio which leads to an important loss of information by generating negative values, a background correction method modeling the observed intensities as the sum of the exponentially distributed signal and normally distributed noise has been developed. Nevertheless, Wang and Ye (2012) display a kernel-based estimator of the signal distribution on Illumina BeadArrays and suggest that a gamma distribution would represent a better modeling of the signal density. Hence, the normal-exponential modeling may not be appropriate for Illumina data and background corrections derived from this model may lead to wrong estimation. We propose a more flexible modeling based on a gamma distributed signal and a normal distributed background noise and develop the associated background correction, implemented in the R-package NormalGamma. Our model proves to be markedly more accurate to model Illumina BeadArrays: on the one hand, it is shown on two types of Illumina BeadChips that this model offers a more correct fit of the observed intensities. On the other hand, the comparison of the operating characteristics of several background correction procedures on spike-in and on normal-gamma simulated data shows high similarities, reinforcing the validation of the normal-gamma modeling. The performance of the background corrections based on the normal-gamma and normal-exponential models are compared on two dilution data sets, through testing procedures which represent various experimental designs. Surprisingly, we observe that the implementation of a more accurate parametrisation in the model-based background correction does not increase the sensitivity. These results may be explained by the operating characteristics of the estimators: the normal-gamma background correction offers an improvement

  6. Model of bidirectional reflectance distribution function for metallic materials

    NASA Astrophysics Data System (ADS)

    Wang, Kai; Zhu, Jing-Ping; Liu, Hong; Hou, Xun

    2016-09-01

    Based on the three-component assumption that the reflection is divided into specular reflection, directional diffuse reflection, and ideal diffuse reflection, a bidirectional reflectance distribution function (BRDF) model of metallic materials is presented. Compared with the two-component assumption that the reflection is composed of specular reflection and diffuse reflection, the three-component assumption divides the diffuse reflection into directional diffuse and ideal diffuse reflection. This model effectively resolves the problem that constant diffuse reflection leads to considerable error for metallic materials. Simulation and measurement results validate that this three-component BRDF model can improve the modeling accuracy significantly and describe the reflection properties in the hemisphere space precisely for the metallic materials.

  7. Accurate mass measurement by matrix-assisted laser desorption/ionisation time-of-flight mass spectrometry. I. Measurement of positive radical ions using porphyrin standard reference materials.

    PubMed

    Griffiths, Nia W; Wyatt, Mark F; Kean, Suzanna D; Graham, Andrew E; Stein, Bridget K; Brenton, A Gareth

    2010-06-15

    A method for the accurate mass measurement of positive radical ions by matrix-assisted laser desorption/ionisation time-of-flight mass spectrometry (MALDI-TOFMS) is described. Initial use of a conjugated oligomeric calibration material was rejected in favour of a series of meso-tetraalkyl/tetraalkylaryl-functionalised porphyrins, from which the two calibrants required for a particular accurate mass measurement were chosen. While all measurements of monoisotopic species were within +/-5 ppm, and the method was rigorously validated using chemometrics, mean values of five measurements were used for extra confidence in the generation of potential elemental formulae. Potential difficulties encountered when measuring compounds containing multi-isotopic elements are discussed, where the monoisotopic peak is no longer the lowest mass peak, and a simple mass-correction solution can be applied. The method requires no significant expertise to implement, but care and attention is required to obtain valid measurements. The method is operationally simple and will prove useful to the analytical chemistry community. Copyright (c) 2010 John Wiley & Sons, Ltd.

  8. A Fibre-Reinforced Poroviscoelastic Model Accurately Describes the Biomechanical Behaviour of the Rat Achilles Tendon

    PubMed Central

    Heuijerjans, Ashley; Matikainen, Marko K.; Julkunen, Petro; Eliasson, Pernilla; Aspenberg, Per; Isaksson, Hanna

    2015-01-01

    Background Computational models of Achilles tendons can help understanding how healthy tendons are affected by repetitive loading and how the different tissue constituents contribute to the tendon’s biomechanical response. However, available models of Achilles tendon are limited in their description of the hierarchical multi-structural composition of the tissue. This study hypothesised that a poroviscoelastic fibre-reinforced model, previously successful in capturing cartilage biomechanical behaviour, can depict the biomechanical behaviour of the rat Achilles tendon found experimentally. Materials and Methods We developed a new material model of the Achilles tendon, which considers the tendon’s main constituents namely: water, proteoglycan matrix and collagen fibres. A hyperelastic formulation of the proteoglycan matrix enabled computations of large deformations of the tendon, and collagen fibres were modelled as viscoelastic. Specimen-specific finite element models were created of 9 rat Achilles tendons from an animal experiment and simulations were carried out following a repetitive tensile loading protocol. The material model parameters were calibrated against data from the rats by minimising the root mean squared error (RMS) between experimental force data and model output. Results and Conclusions All specimen models were successfully fitted to experimental data with high accuracy (RMS 0.42-1.02). Additional simulations predicted more compliant and soft tendon behaviour at reduced strain-rates compared to higher strain-rates that produce a stiff and brittle tendon response. Stress-relaxation simulations exhibited strain-dependent stress-relaxation behaviour where larger strains produced slower relaxation rates compared to smaller strain levels. Our simulations showed that the collagen fibres in the Achilles tendon are the main load-bearing component during tensile loading, where the orientation of the collagen fibres plays an important role for the tendon

  9. Accurate Time-Dependent Traveling-Wave Tube Model Developed for Computational Bit-Error-Rate Testing

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    2001-01-01

    The phenomenal growth of the satellite communications industry has created a large demand for traveling-wave tubes (TWT's) operating with unprecedented specifications requiring the design and production of many novel devices in record time. To achieve this, the TWT industry heavily relies on computational modeling. However, the TWT industry's computational modeling capabilities need to be improved because there are often discrepancies between measured TWT data and that predicted by conventional two-dimensional helical TWT interaction codes. This limits the analysis and design of novel devices or TWT's with parameters differing from what is conventionally manufactured. In addition, the inaccuracy of current computational tools limits achievable TWT performance because optimized designs require highly accurate models. To address these concerns, a fully three-dimensional, time-dependent, helical TWT interaction model was developed using the electromagnetic particle-in-cell code MAFIA (Solution of MAxwell's equations by the Finite-Integration-Algorithm). The model includes a short section of helical slow-wave circuit with excitation fed by radiofrequency input/output couplers, and an electron beam contained by periodic permanent magnet focusing. A cutaway view of several turns of the three-dimensional helical slow-wave circuit with input/output couplers is shown. This has been shown to be more accurate than conventionally used two-dimensional models. The growth of the communications industry has also imposed a demand for increased data rates for the transmission of large volumes of data. To achieve increased data rates, complex modulation and multiple access techniques are employed requiring minimum distortion of the signal as it is passed through the TWT. Thus, intersymbol interference (ISI) becomes a major consideration, as well as suspected causes such as reflections within the TWT. To experimentally investigate effects of the physical TWT on ISI would be

  10. Direct observation and modelling of ordered hydrogen adsorption and catalyzed ortho-para conversion on ETS-10 titanosilicate material.

    PubMed

    Ricchiardi, Gabriele; Vitillo, Jenny G; Cocina, Donato; Gribov, Evgueni N; Zecchina, Adriano

    2007-06-07

    Hydrogen physisorption on porous high surface materials is investigated for the purpose of hydrogen storage and hydrogen separation, because of its simplicity and intrinsic reversibility. For these purposes, the understanding of the binding of dihydrogen to materials, of the structure of the adsorbed phase and of the ortho-para conversion during thermal and pressure cycles are crucial for the development of new hydrogen adsorbents. We report the direct observation by IR spectroscopic methods of structured hydrogen adsorption on a porous titanosilicate (ETS-10), with resolution of the kinetics of the ortho-para transition, and an interpretation of the structure of the adsorbed phase based on classical atomistic simulations. Distinct infrared signals of o- and p-H2 in different adsorbed states are measured, and the conversion of o- to p-H2 is monitored over a timescale of hours, indicating the presence of a catalyzed reaction. Hydrogen adsorption occurs in three different regimes characterized by well separated IR manifestations: at low pressures ordered 1:1 adducts with Na and K ions exposed in the channels of the material are formed, which gradually convert into ordered 2:1 adducts. Further addition of H2 occurs only through the formation of a disordered condensed phase. The binding enthalpy of the Na+-H2 1:1 adduct is of -8.7+/-0.1 kJ mol(-1), as measured spectroscopically. Modeling of the weak interaction of H2 with the materials requires an accurate force field with a precise description of both dispersion and electrostatics. A novel three body force field for molecular hydrogen is presented, based on the fitting of an accurate PES for the H2-H2 interaction to the experimental dipole polarizability and quadrupole moment. Molecular mechanics simulations of hydrogen adsorption at different coverages confirm the three regimes of adsorption and the structure of the adsorbed phase.

  11. The Constitutive Modeling of Thin Films with Randon Material Wrinkles

    NASA Technical Reports Server (NTRS)

    Murphey, Thomas W.; Mikulas, Martin M.

    2001-01-01

    Material wrinkles drastically alter the structural constitutive properties of thin films. Normally linear elastic materials, when wrinkled, become highly nonlinear and initially inelastic. Stiffness' reduced by 99% and negative Poisson's ratios are typically observed. This paper presents an effective continuum constitutive model for the elastic effects of material wrinkles in thin films. The model considers general two-dimensional stress and strain states (simultaneous bi-axial and shear stress/strain) and neglects out of plane bending. The constitutive model is derived from a traditional mechanics analysis of an idealized physical model of random material wrinkles. Model parameters are the directly measurable wrinkle characteristics of amplitude and wavelength. For these reasons, the equations are mechanistic and deterministic. The model is compared with bi-axial tensile test data for wrinkled Kaptong(Registered Trademark) HN and is shown to deterministically predict strain as a function of stress with an average RMS error of 22%. On average, fitting the model to test data yields an RMS error of 1.2%

  12. User-defined Material Model for Thermo-mechanical Progressive Failure Analysis

    NASA Technical Reports Server (NTRS)

    Knight, Norman F., Jr.

    2008-01-01

    Previously a user-defined material model for orthotropic bimodulus materials was developed for linear and nonlinear stress analysis of composite structures using either shell or solid finite elements within a nonlinear finite element analysis tool. Extensions of this user-defined material model to thermo-mechanical progressive failure analysis are described, and the required input data are documented. The extensions include providing for temperature-dependent material properties, archival of the elastic strains, and a thermal strain calculation for materials exhibiting a stress-free temperature.

  13. A sophisticated simulation for the fracture behavior of concrete material using XFEM

    NASA Astrophysics Data System (ADS)

    Zhai, Changhai; Wang, Xiaomin; Kong, Jingchang; Li, Shuang; Xie, Lili

    2017-10-01

    The development of a powerful numerical model to simulate the fracture behavior of concrete material has long been one of the dominant research areas in earthquake engineering. A reliable model should be able to adequately represent the discontinuous characteristics of cracks and simulate various failure behaviors under complicated loading conditions. In this paper, a numerical formulation, which incorporates a sophisticated rigid-plastic interface constitutive model coupling cohesion softening, contact, friction and shear dilatation into the XFEM, is proposed to describe various crack behaviors of concrete material. An effective numerical integration scheme for accurately assembling the contribution to the weak form on both sides of the discontinuity is introduced. The effectiveness of the proposed method has been assessed by simulating several well-known experimental tests. It is concluded that the numerical method can successfully capture the crack paths and accurately predict the fracture behavior of concrete structures. The influence of mode-II parameters on the mixed-mode fracture behavior is further investigated to better determine these parameters.

  14. Comparisons of node-based and element-based approaches of assigning bone material properties onto subject-specific finite element models.

    PubMed

    Chen, G; Wu, F Y; Liu, Z C; Yang, K; Cui, F

    2015-08-01

    Subject-specific finite element (FE) models can be generated from computed tomography (CT) datasets of a bone. A key step is assigning material properties automatically onto finite element models, which remains a great challenge. This paper proposes a node-based assignment approach and also compares it with the element-based approach in the literature. Both approaches were implemented using ABAQUS. The assignment procedure is divided into two steps: generating the data file of the image intensity of a bone in a MATLAB program and reading the data file into ABAQUS via user subroutines. The node-based approach assigns the material properties to each node of the finite element mesh, while the element-based approach assigns the material properties directly to each integration point of an element. Both approaches are independent from the type of elements. A number of FE meshes are tested and both give accurate solutions; comparatively the node-based approach involves less programming effort. The node-based approach is also independent from the type of analyses; it has been tested on the nonlinear analysis of a Sawbone femur. The node-based approach substantially improves the level of automation of the assignment procedure of bone material properties. It is the simplest and most powerful approach that is applicable to many types of analyses and elements. Copyright © 2015 IPEM. Published by Elsevier Ltd. All rights reserved.

  15. An accurate real-time model of maglev planar motor based on compound Simpson numerical integration

    NASA Astrophysics Data System (ADS)

    Kou, Baoquan; Xing, Feng; Zhang, Lu; Zhou, Yiheng; Liu, Jiaqi

    2017-05-01

    To realize the high-speed and precise control of the maglev planar motor, a more accurate real-time electromagnetic model, which considers the influence of the coil corners, is proposed in this paper. Three coordinate systems for the stator, mover and corner coil are established. The coil is divided into two segments, the straight coil segment and the corner coil segment, in order to obtain a complete electromagnetic model. When only take the first harmonic of the flux density distribution of a Halbach magnet array into account, the integration method can be carried out towards the two segments according to Lorenz force law. The force and torque analysis formula of the straight coil segment can be derived directly from Newton-Leibniz formula, however, this is not applicable to the corner coil segment. Therefore, Compound Simpson numerical integration method is proposed in this paper to solve the corner segment. With the validation of simulation and experiment, the proposed model has high accuracy and can realize practical application easily.

  16. 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.

  17. 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

  18. Model Stirrer Based on a Multi-Material Turntable for Microwave Processing Materials

    PubMed Central

    Ye, Jinghua; Hong, Tao; Wu, Yuanyuan; Wu, Li; Liao, Yinhong; Zhu, Huacheng; Yang, Yang; Huang, Kama

    2017-01-01

    Microwaves have been widely used in the treatment of materials, such as heating, drying, and sterilization. However, the heating in the commonly used microwave applicators is usually uneven. In this paper, a novel multi-material turntable structure is creatively proposed to improve the temperature uniformity in microwave ovens. Three customized turntables consisting of polyethylene (PE) and alumina, PE and aluminum, and alumina and aluminum are, respectively, utilized in a domestic microwave oven in simulation. During the heating process, the processed material is placed on a fixed Teflon bracket which covers the constantly rotating turntable. Experiments are conducted to measure the surface and point temperatures using an infrared thermal imaging camera and optical fibers. Simulated results are compared qualitatively with the measured ones, which verifies the simulated models. Compared with the turntables consisting of a single material, a 26%–47% increase in temperature uniformity from adapting the multi-material turntable can be observed for the microwave-processed materials. PMID:28772457

  19. Modeling thermoelectric transport in organic materials.

    PubMed

    Wang, Dong; Shi, Wen; Chen, Jianming; Xi, Jinyang; Shuai, Zhigang

    2012-12-28

    Thermoelectric energy converters can directly convert heat to electricity using semiconducting materials via the Seebeck effect and electricity to heat via the Peltier effect. Their efficiency depends on the dimensionless thermoelectric figure of merit of the material, which is defined as zT = S(2)σT/κ with S, σ, κ, and T being the Seebeck coefficient, electrical conductivity, thermal conductivity, and absolute temperature respectively. Organic materials for thermoelectric applications have attracted great attention. In this review, we present our recent progress made in developing theories and computational schemes to predict the thermoelectric figure of merit at the first-principles level. The methods have been applied to model thermoelectric transport in closely-packed molecular crystals and one-dimensional conducting polymer chains. The physical insight gained in these studies will help in the design of efficient organic thermoelectric materials.

  20. The importance of accurate muscle modelling for biomechanical analyses: a case study with a lizard skull

    PubMed Central

    Gröning, Flora; Jones, Marc E. H.; Curtis, Neil; Herrel, Anthony; O'Higgins, Paul; Evans, Susan E.; Fagan, Michael J.

    2013-01-01

    Computer-based simulation techniques such as multi-body dynamics analysis are becoming increasingly popular in the field of skull mechanics. Multi-body models can be used for studying the relationships between skull architecture, muscle morphology and feeding performance. However, to be confident in the modelling results, models need to be validated against experimental data, and the effects of uncertainties or inaccuracies in the chosen model attributes need to be assessed with sensitivity analyses. Here, we compare the bite forces predicted by a multi-body model of a lizard (Tupinambis merianae) with in vivo measurements, using anatomical data collected from the same specimen. This subject-specific model predicts bite forces that are very close to the in vivo measurements and also shows a consistent increase in bite force as the bite position is moved posteriorly on the jaw. However, the model is very sensitive to changes in muscle attributes such as fibre length, intrinsic muscle strength and force orientation, with bite force predictions varying considerably when these three variables are altered. We conclude that accurate muscle measurements are crucial to building realistic multi-body models and that subject-specific data should be used whenever possible. PMID:23614944

  1. Probabilistic fatigue life prediction of metallic and composite materials

    NASA Astrophysics Data System (ADS)

    Xiang, Yibing

    Fatigue is one of the most common failure modes for engineering structures, such as aircrafts, rotorcrafts and aviation transports. Both metallic materials and composite materials are widely used and affected by fatigue damage. Huge uncertainties arise from material properties, measurement noise, imperfect models, future anticipated loads and environmental conditions. These uncertainties are critical issues for accurate remaining useful life (RUL) prediction for engineering structures in service. Probabilistic fatigue prognosis considering various uncertainties is of great importance for structural safety. The objective of this study is to develop probabilistic fatigue life prediction models for metallic materials and composite materials. A fatigue model based on crack growth analysis and equivalent initial flaw size concept is proposed for metallic materials. Following this, the developed model is extended to include structural geometry effects (notch effect), environmental effects (corroded specimens) and manufacturing effects (shot peening effects). Due to the inhomogeneity and anisotropy, the fatigue model suitable for metallic materials cannot be directly applied to composite materials. A composite fatigue model life prediction is proposed based on a mixed-mode delamination growth model and a stiffness degradation law. After the development of deterministic fatigue models of metallic and composite materials, a general probabilistic life prediction methodology is developed. The proposed methodology combines an efficient Inverse First-Order Reliability Method (IFORM) for the uncertainty propogation in fatigue life prediction. An equivalent stresstransformation has been developed to enhance the computational efficiency under realistic random amplitude loading. A systematical reliability-based maintenance optimization framework is proposed for fatigue risk management and mitigation of engineering structures.

  2. Accurate De Novo Prediction of Protein Contact Map by Ultra-Deep Learning Model.

    PubMed

    Wang, Sheng; Sun, Siqi; Li, Zhen; Zhang, Renyu; Xu, Jinbo

    2017-01-01

    Protein contacts contain key information for the understanding of protein structure and function and thus, contact prediction from sequence is an important problem. Recently exciting progress has been made on this problem, but the predicted contacts for proteins without many sequence homologs is still of low quality and not very useful for de novo structure prediction. This paper presents a new deep learning method that predicts contacts by integrating both evolutionary coupling (EC) and sequence conservation information through an ultra-deep neural network formed by two deep residual neural networks. The first residual network conducts a series of 1-dimensional convolutional transformation of sequential features; the second residual network conducts a series of 2-dimensional convolutional transformation of pairwise information including output of the first residual network, EC information and pairwise potential. By using very deep residual networks, we can accurately model contact occurrence patterns and complex sequence-structure relationship and thus, obtain higher-quality contact prediction regardless of how many sequence homologs are available for proteins in question. Our method greatly outperforms existing methods and leads to much more accurate contact-assisted folding. Tested on 105 CASP11 targets, 76 past CAMEO hard targets, and 398 membrane proteins, the average top L long-range prediction accuracy obtained by our method, one representative EC method CCMpred and the CASP11 winner MetaPSICOV is 0.47, 0.21 and 0.30, respectively; the average top L/10 long-range accuracy of our method, CCMpred and MetaPSICOV is 0.77, 0.47 and 0.59, respectively. Ab initio folding using our predicted contacts as restraints but without any force fields can yield correct folds (i.e., TMscore>0.6) for 203 of the 579 test proteins, while that using MetaPSICOV- and CCMpred-predicted contacts can do so for only 79 and 62 of them, respectively. Our contact-assisted models also have

  3. Accurate De Novo Prediction of Protein Contact Map by Ultra-Deep Learning Model

    PubMed Central

    Li, Zhen; Zhang, Renyu

    2017-01-01

    Motivation Protein contacts contain key information for the understanding of protein structure and function and thus, contact prediction from sequence is an important problem. Recently exciting progress has been made on this problem, but the predicted contacts for proteins without many sequence homologs is still of low quality and not very useful for de novo structure prediction. Method This paper presents a new deep learning method that predicts contacts by integrating both evolutionary coupling (EC) and sequence conservation information through an ultra-deep neural network formed by two deep residual neural networks. The first residual network conducts a series of 1-dimensional convolutional transformation of sequential features; the second residual network conducts a series of 2-dimensional convolutional transformation of pairwise information including output of the first residual network, EC information and pairwise potential. By using very deep residual networks, we can accurately model contact occurrence patterns and complex sequence-structure relationship and thus, obtain higher-quality contact prediction regardless of how many sequence homologs are available for proteins in question. Results Our method greatly outperforms existing methods and leads to much more accurate contact-assisted folding. Tested on 105 CASP11 targets, 76 past CAMEO hard targets, and 398 membrane proteins, the average top L long-range prediction accuracy obtained by our method, one representative EC method CCMpred and the CASP11 winner MetaPSICOV is 0.47, 0.21 and 0.30, respectively; the average top L/10 long-range accuracy of our method, CCMpred and MetaPSICOV is 0.77, 0.47 and 0.59, respectively. Ab initio folding using our predicted contacts as restraints but without any force fields can yield correct folds (i.e., TMscore>0.6) for 203 of the 579 test proteins, while that using MetaPSICOV- and CCMpred-predicted contacts can do so for only 79 and 62 of them, respectively. Our contact

  4. De-embedding technique for accurate modeling of compact 3D MMIC CPW transmission lines

    NASA Astrophysics Data System (ADS)

    Pohan, U. H.; KKyabaggu, P. B.; Sinulingga, E. P.

    2018-02-01

    Requirement for high-density and high-functionality microwave and millimeter-wave circuits have led to the innovative circuit architectures such as three-dimensional multilayer MMICs. The major advantage of the multilayer techniques is that one can employ passive and active components based on CPW technology. In this work, MMIC Coplanar Waveguide(CPW)components such as Transmission Line (TL) are modeled in their 3D layouts. Main characteristics of CPWTL suffered from the probe pads’ parasitic and resonant frequency effects have been studied. By understanding the parasitic effects, then the novel de-embedding technique are developed accurately in order to predict high frequency characteristics of the designed MMICs. The novel de-embedding technique has shown to be critical in reducing the probe pad parasitic significantly from the model. As results, high frequency characteristics of the designed MMICs have been presented with minimumparasitic effects of the probe pads. The de-embedding process optimises the determination of main characteristics of Compact 3D MMIC CPW transmission lines.

  5. Mechanical Properties of Nanostructured Materials Determined Through Molecular Modeling Techniques

    NASA Technical Reports Server (NTRS)

    Clancy, Thomas C.; Gates, Thomas S.

    2005-01-01

    The potential for gains in material properties over conventional materials has motivated an effort to develop novel nanostructured materials for aerospace applications. These novel materials typically consist of a polymer matrix reinforced with particles on the nanometer length scale. In this study, molecular modeling is used to construct fully atomistic models of a carbon nanotube embedded in an epoxy polymer matrix. Functionalization of the nanotube which consists of the introduction of direct chemical bonding between the polymer matrix and the nanotube, hence providing a load transfer mechanism, is systematically varied. The relative effectiveness of functionalization in a nanostructured material may depend on a variety of factors related to the details of the chemical bonding and the polymer structure at the nanotube-polymer interface. The objective of this modeling is to determine what influence the details of functionalization of the carbon nanotube with the polymer matrix has on the resulting mechanical properties. By considering a range of degree of functionalization, the structure-property relationships of these materials is examined and mechanical properties of these models are calculated using standard techniques.

  6. Evaluating the Sensitivity of Agricultural Model Performance to Different Climate Inputs: Supplemental Material

    NASA Technical Reports Server (NTRS)

    Glotter, Michael J.; Ruane, Alex C.; Moyer, Elisabeth J.; Elliott, Joshua W.

    2015-01-01

    Projections of future food production necessarily rely on models, which must themselves be validated through historical assessments comparing modeled and observed yields. Reliable historical validation requires both accurate agricultural models and accurate climate inputs. Problems with either may compromise the validation exercise. Previous studies have compared the effects of different climate inputs on agricultural projections but either incompletely or without a ground truth of observed yields that would allow distinguishing errors due to climate inputs from those intrinsic to the crop model. This study is a systematic evaluation of the reliability of a widely used crop model for simulating U.S. maize yields when driven by multiple observational data products. The parallelized Decision Support System for Agrotechnology Transfer (pDSSAT) is driven with climate inputs from multiple sources reanalysis, reanalysis that is bias corrected with observed climate, and a control dataset and compared with observed historical yields. The simulations show that model output is more accurate when driven by any observation-based precipitation product than when driven by non-bias-corrected reanalysis. The simulations also suggest, in contrast to previous studies, that biased precipitation distribution is significant for yields only in arid regions. Some issues persist for all choices of climate inputs: crop yields appear to be oversensitive to precipitation fluctuations but under sensitive to floods and heat waves. These results suggest that the most important issue for agricultural projections may be not climate inputs but structural limitations in the crop models themselves.

  7. Accurate thermoelastic tensor and acoustic velocities of NaCl

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

    Marcondes, Michel L., E-mail: michel@if.usp.br; Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455; Shukla, Gaurav, E-mail: shukla@physics.umn.edu

    Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor bymore » using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.« less

  8. Production of accurate skeletal models of domestic animals using three-dimensional scanning and printing technology.

    PubMed

    Li, Fangzheng; Liu, Chunying; Song, Xuexiong; Huan, Yanjun; Gao, Shansong; Jiang, Zhongling

    2018-01-01

    Access to adequate anatomical specimens can be an important aspect in learning the anatomy of domestic animals. In this study, the authors utilized a structured light scanner and fused deposition modeling (FDM) printer to produce highly accurate animal skeletal models. First, various components of the bovine skeleton, including the femur, the fifth rib, and the sixth cervical (C6) vertebra were used to produce digital models. These were then used to produce 1:1 scale physical models with the FDM printer. The anatomical features of the digital models and three-dimensional (3D) printed models were then compared with those of the original skeletal specimens. The results of this study demonstrated that both digital and physical scale models of animal skeletal components could be rapidly produced using 3D printing technology. In terms of accuracy between models and original specimens, the standard deviations of the femur and the fifth rib measurements were 0.0351 and 0.0572, respectively. All of the features except the nutrient foramina on the original bone specimens could be identified in the digital and 3D printed models. Moreover, the 3D printed models could serve as a viable alternative to original bone specimens when used in anatomy education, as determined from student surveys. This study demonstrated an important example of reproducing bone models to be used in anatomy education and veterinary clinical training. Anat Sci Educ 11: 73-80. © 2017 American Association of Anatomists. © 2017 American Association of Anatomists.

  9. The Importance of the Initial State in Understanding Shocked Porous Materials

    NASA Astrophysics Data System (ADS)

    Mattsson, Thomas R.; Cochrane, Kyle R.; Lane, J. Matthew D.; Weck, Philippe F.; Vogler, Tracy J.; Shulenburger, Luke

    Modeling the response of porous materials to shock loading presents a variety of theoretical challenges, however if done well it can open a whole new area of phase space for probing the equation of state of materials. Shocked porous materials achieve significantly hotter temperatures for the same drive than fully dense ones. By combining ab initio calculations of fully dense material with a model of porosity we show the critical importance of an accurate treatment of the initial state in understanding these experiments. This approach is also directly applicable to present application of tabular equations of state to the modeling of porous material. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  10. Application for managing model-based material properties for simulation-based engineering

    DOEpatents

    Hoffman, Edward L [Alameda, CA

    2009-03-03

    An application for generating a property set associated with a constitutive model of a material includes a first program module adapted to receive test data associated with the material and to extract loading conditions from the test data. A material model driver is adapted to receive the loading conditions and a property set and operable in response to the loading conditions and the property set to generate a model response for the material. A numerical optimization module is adapted to receive the test data and the model response and operable in response to the test data and the model response to generate the property set.

  11. Integrated material state awareness system with self-learning symbiotic diagnostic algorithms and models

    NASA Astrophysics Data System (ADS)

    Banerjee, Sourav; Liu, Lie; Liu, S. T.; Yuan, Fuh-Gwo; Beard, Shawn

    2011-04-01

    Materials State Awareness (MSA) goes beyond traditional NDE and SHM in its challenge to characterize the current state of material damage before the onset of macro-damage such as cracks. A highly reliable, minimally invasive system for MSA of Aerospace Structures, Naval structures as well as next generation space systems is critically needed. Development of such a system will require a reliable SHM system that can detect the onset of damage well before the flaw grows to a critical size. Therefore, it is important to develop an integrated SHM system that not only detects macroscale damages in the structures but also provides an early indication of flaw precursors and microdamages. The early warning for flaw precursors and their evolution provided by an SHM system can then be used to define remedial strategies before the structural damage leads to failure, and significantly improve the safety and reliability of the structures. Thus, in this article a preliminary concept of developing the Hybrid Distributed Sensor Network Integrated with Self-learning Symbiotic Diagnostic Algorithms and Models to accurately and reliably detect the precursors to damages that occur to the structure are discussed. Experiments conducted in a laboratory environment shows potential of the proposed technique.

  12. Ensemble predictive model for more accurate soil organic carbon spectroscopic estimation

    NASA Astrophysics Data System (ADS)

    Vašát, Radim; Kodešová, Radka; Borůvka, Luboš

    2017-07-01

    A myriad of signal pre-processing strategies and multivariate calibration techniques has been explored in attempt to improve the spectroscopic prediction of soil organic carbon (SOC) over the last few decades. Therefore, to come up with a novel, more powerful, and accurate predictive approach to beat the rank becomes a challenging task. However, there may be a way, so that combine several individual predictions into a single final one (according to ensemble learning theory). As this approach performs best when combining in nature different predictive algorithms that are calibrated with structurally different predictor variables, we tested predictors of two different kinds: 1) reflectance values (or transforms) at each wavelength and 2) absorption feature parameters. Consequently we applied four different calibration techniques, two per each type of predictors: a) partial least squares regression and support vector machines for type 1, and b) multiple linear regression and random forest for type 2. The weights to be assigned to individual predictions within the ensemble model (constructed as a weighted average) were determined by an automated procedure that ensured the best solution among all possible was selected. The approach was tested at soil samples taken from surface horizon of four sites differing in the prevailing soil units. By employing the ensemble predictive model the prediction accuracy of SOC improved at all four sites. The coefficient of determination in cross-validation (R2cv) increased from 0.849, 0.611, 0.811 and 0.644 (the best individual predictions) to 0.864, 0.650, 0.824 and 0.698 for Site 1, 2, 3 and 4, respectively. Generally, the ensemble model affected the final prediction so that the maximal deviations of predicted vs. observed values of the individual predictions were reduced, and thus the correlation cloud became thinner as desired.

  13. Meteorite Material Model for Structural Properties

    NASA Astrophysics Data System (ADS)

    Agrawal, P.; Carlozzi, A. A.; Karajeh, Z. S.; Bryson, K. L.

    2017-07-01

    In order to prepare material models for the entire family of asteroids, meteorite units are developed for ordinary chondrites. The meteorite unit is a representative volume that accounts for diverse minerals, porosity, cracks and matrix composition.

  14. Content Validity of Temporal Bone Models Printed Via Inexpensive Methods and Materials.

    PubMed

    Bone, T Michael; Mowry, Sarah E

    2016-09-01

    Computed tomographic (CT) scans of the 3-D printed temporal bone models will be within 15% accuracy of the CT scans of the cadaveric temporal bones. Previous studies have evaluated the face validity of 3-D-printed temporal bone models designed to train otolaryngology residents. The purpose of the study was to determine the content validity of temporal bone models printed using inexpensive printers and materials. Four cadaveric temporal bones were randomly selected and clinical temporal bone CT scans were obtained. Models were generated using previously described methods in acrylonitrile butadiene styrene (ABS) plastic using the Makerbot Replicator 2× and Hyrel printers. Models were radiographically scanned using the same protocol as the cadaveric bones. Four images from each cadaveric CT series and four corresponding images from the model CT series were selected, and voxel values were normalized to black or white. Scan slices were compared using PixelDiff software. Gross anatomic structures were evaluated in the model scans by four board certified otolaryngologists on a 4-point scale. Mean pixel difference between the cadaver and model scans was 14.25 ± 2.30% at the four selected CT slices. Mean cortical bone width difference and mean external auditory canal width difference were 0.58 ± 0.66 mm and 0.55 ± 0.46 mm, respectively. Expert raters felt the mastoid air cells were well represented (2.5 ± 0.5), while middle ear and otic capsule structures were not accurately rendered (all averaged <1.8). These results suggest that these models would be sufficient adjuncts to cadaver temporal bones for training residents in cortical mastoidectomies, but less effective for middle ear procedures.

  15. Accuracy of different impression materials in parallel and nonparallel implants

    PubMed Central

    Vojdani, Mahroo; Torabi, Kianoosh; Ansarifard, Elham

    2015-01-01

    Background: A precise impression is mandatory to obtain passive fit in implant-supported prostheses. The aim of this study was to compare the accuracy of three impression materials in both parallel and nonparallel implant positions. Materials and Methods: In this experimental study, two partial dentate maxillary acrylic models with four implant analogues in canines and lateral incisors areas were used. One model was simulating the parallel condition and the other nonparallel one, in which implants were tilted 30° bucally and 20° in either mesial or distal directions. Thirty stone casts were made from each model using polyether (Impregum), additional silicone (Monopren) and vinyl siloxanether (Identium), with open tray technique. The distortion values in three-dimensions (X, Y and Z-axis) were measured by coordinate measuring machine. Two-way analysis of variance (ANOVA), one-way ANOVA and Tukey tests were used for data analysis (α = 0.05). Results: Under parallel condition, all the materials showed comparable, accurate casts (P = 0.74). In the presence of angulated implants, while Monopren showed more accurate results compared to Impregum (P = 0.01), Identium yielded almost similar results to those produced by Impregum (P = 0.27) and Monopren (P = 0.26). Conclusion: Within the limitations of this study, in parallel conditions, the type of impression material cannot affect the accuracy of the implant impressions; however, in nonparallel conditions, polyvinyl siloxane is shown to be a better choice, followed by vinyl siloxanether and polyether respectively. PMID:26288620

  16. Waste Reduction Model (WARM) Material Descriptions and Data Sources

    EPA Pesticide Factsheets

    This page provides a summary of the materials included in EPA’s Waste Reduction Model (WARM). The page includes a list of materials, a description of the material as defined in the primary data source, and citations for primary data sources.

  17. Uncertainty aggregation and reduction in structure-material performance prediction

    NASA Astrophysics Data System (ADS)

    Hu, Zhen; Mahadevan, Sankaran; Ao, Dan

    2018-02-01

    An uncertainty aggregation and reduction framework is presented for structure-material performance prediction. Different types of uncertainty sources, structural analysis model, and material performance prediction model are connected through a Bayesian network for systematic uncertainty aggregation analysis. To reduce the uncertainty in the computational structure-material performance prediction model, Bayesian updating using experimental observation data is investigated based on the Bayesian network. It is observed that the Bayesian updating results will have large error if the model cannot accurately represent the actual physics, and that this error will be propagated to the predicted performance distribution. To address this issue, this paper proposes a novel uncertainty reduction method by integrating Bayesian calibration with model validation adaptively. The observation domain of the quantity of interest is first discretized into multiple segments. An adaptive algorithm is then developed to perform model validation and Bayesian updating over these observation segments sequentially. Only information from observation segments where the model prediction is highly reliable is used for Bayesian updating; this is found to increase the effectiveness and efficiency of uncertainty reduction. A composite rotorcraft hub component fatigue life prediction model, which combines a finite element structural analysis model and a material damage model, is used to demonstrate the proposed method.

  18. Quantifying the Mechanical Properties of Materials and the Process of Elastic-Plastic Deformation under External Stress on Material

    PubMed Central

    Valíček, Jan; Harničárová, Marta; Öchsner, Andreas; Hutyrová, Zuzana; Kušnerová, Milena; Tozan, Hakan; Michenka, Vít; Šepelák, Vladimír; Mitaľ, Dušan; Zajac, Jozef

    2015-01-01

    The paper solves the problem of the nonexistence of a new method for calculation of dynamics of stress-deformation states of deformation tool-material systems including the construction of stress-strain diagrams. The presented solution focuses on explaining the mechanical behavior of materials after cutting by abrasive waterjet technology (AWJ), especially from the point of view of generated surface topography. AWJ is a flexible tool accurately responding to the mechanical resistance of the material according to the accurately determined shape and roughness of machined surfaces. From the surface topography, it is possible to resolve the transition from ideally elastic to quasi-elastic and plastic stress-strain states. For detecting the surface structure, an optical profilometer was used. Based on the analysis of experimental measurements and the results of analytical studies, a mathematical-physical model was created and an exact method of acquiring the equivalents of mechanical parameters from the topography of surfaces generated by abrasive waterjet cutting and external stress in general was determined. The results of the new approach to the construction of stress-strain diagrams are presented. The calculated values agreed very well with those obtained by a certified laboratory VÚHŽ. PMID:28793645

  19. Quantifying the Mechanical Properties of Materials and the Process of Elastic-Plastic Deformation under External Stress on Material.

    PubMed

    Valíček, Jan; Harničárová, Marta; Öchsner, Andreas; Hutyrová, Zuzana; Kušnerová, Milena; Tozan, Hakan; Michenka, Vít; Šepelák, Vladimír; Mitaľ, Dušan; Zajac, Jozef

    2015-11-03

    The paper solves the problem of the nonexistence of a new method for calculation of dynamics of stress-deformation states of deformation tool-material systems including the construction of stress-strain diagrams. The presented solution focuses on explaining the mechanical behavior of materials after cutting by abrasive waterjet technology (AWJ), especially from the point of view of generated surface topography. AWJ is a flexible tool accurately responding to the mechanical resistance of the material according to the accurately determined shape and roughness of machined surfaces. From the surface topography, it is possible to resolve the transition from ideally elastic to quasi-elastic and plastic stress-strain states. For detecting the surface structure, an optical profilometer was used. Based on the analysis of experimental measurements and the results of analytical studies, a mathematical-physical model was created and an exact method of acquiring the equivalents of mechanical parameters from the topography of surfaces generated by abrasive waterjet cutting and external stress in general was determined. The results of the new approach to the construction of stress-strain diagrams are presented. The calculated values agreed very well with those obtained by a certified laboratory VÚHŽ.

  20. Development of structural and material clavicle response corridors under axial compression and three point bending loading for clavicle finite element model validation.

    PubMed

    Zhang, Qi; Kindig, Matthew; Li, Zuoping; Crandall, Jeff R; Kerrigan, Jason R

    2014-08-22

    Clavicle injuries were frequently observed in automotive side and frontal crashes. Finite element (FE) models have been developed to understand the injury mechanism, although no clavicle loading response corridors yet exist in the literature to ensure the model response biofidelity. Moreover, the typically developed structural level (e.g., force-deflection) response corridors were shown to be insufficient for verifying the injury prediction capacity of FE model, which usually is based on strain related injury criteria. Therefore, the purpose of this study is to develop both the structural (force vs deflection) and material level (strain vs force) clavicle response corridors for validating FE models for injury risk modeling. 20 Clavicles were loaded to failure under loading conditions representative of side and frontal crashes respectively, half of which in axial compression, and the other half in three point bending. Both structural and material response corridors were developed for each loading condition. FE model that can accurately predict structural response and strain level provides a more useful tool in injury risk modeling and prediction. The corridor development method in this study could also be extended to develop corridors for other components of the human body. Copyright © 2014 Elsevier Ltd. All rights reserved.

  1. Fast and Accurate Hybrid Stream PCRTMSOLAR Radiative Transfer Model for Reflected Solar Spectrum Simulation in the Cloudy Atmosphere

    NASA Technical Reports Server (NTRS)

    Yang, Qiguang; Liu, Xu; Wu, Wan; Kizer, Susan; Baize, Rosemary R.

    2016-01-01

    A hybrid stream PCRTM-SOLAR model has been proposed for fast and accurate radiative transfer simulation. It calculates the reflected solar (RS) radiances with a fast coarse way and then, with the help of a pre-saved matrix, transforms the results to obtain the desired high accurate RS spectrum. The methodology has been demonstrated with the hybrid stream discrete ordinate (HSDO) radiative transfer (RT) model. The HSDO method calculates the monochromatic radiances using a 4-stream discrete ordinate method, where only a small number of monochromatic radiances are simulated with both 4-stream and a larger N-stream (N = 16) discrete ordinate RT algorithm. The accuracy of the obtained channel radiance is comparable to the result from N-stream moderate resolution atmospheric transmission version 5 (MODTRAN5). The root-mean-square errors are usually less than 5x10(exp -4) mW/sq cm/sr/cm. The computational speed is three to four-orders of magnitude faster than the medium speed correlated-k option MODTRAN5. This method is very efficient to simulate thousands of RS spectra under multi-layer clouds/aerosols and solar radiation conditions for climate change study and numerical weather prediction applications.

  2. The Model 9977 Radioactive Material Packaging Primer

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

    Abramczyk, G.

    2015-10-09

    The Model 9977 Packaging is a single containment drum style radioactive material (RAM) shipping container designed, tested and analyzed to meet the performance requirements of Title 10 the Code of Federal Regulations Part 71. A radioactive material shipping package, in combination with its contents, must perform three functions (please note that the performance criteria specified in the Code of Federal Regulations have alternate limits for normal operations and after accident conditions): Containment, the package must “contain” the radioactive material within it; Shielding, the packaging must limit its users and the public to radiation doses within specified limits; and Subcriticality, themore » package must maintain its radioactive material as subcritical« less

  3. An improved model to estimate trapping parameters in polymeric materials and its application on normal and aged low-density polyethylenes

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

    Liu, Ning, E-mail: nl4g12@soton.ac.uk; He, Miao; Alghamdi, Hisham

    2015-08-14

    Trapping parameters can be considered as one of the important attributes to describe polymeric materials. In the present paper, a more accurate charge dynamics model has been developed, which takes account of charge dynamics in both volts-on and off stage into simulation. By fitting with measured charge data with the highest R-square value, trapping parameters together with injection barrier of both normal and aged low-density polyethylene samples were estimated using the improved model. The results show that, after long-term ageing process, the injection barriers of both electrons and holes is lowered, overall trap depth is shallower, and trap density becomesmore » much greater. Additionally, the changes in parameters for electrons are more sensitive than those of holes after ageing.« less

  4. An accurate model for the computation of the dose of protons in water.

    PubMed

    Embriaco, A; Bellinzona, V E; Fontana, A; Rotondi, A

    2017-06-01

    The accurate and fast calculation of the dose in proton radiation therapy is an essential ingredient for successful treatments. We propose a novel approach with a minimal number of parameters. The approach is based on the exact calculation of the electromagnetic part of the interaction, namely the Molière theory of the multiple Coulomb scattering for the transversal 1D projection and the Bethe-Bloch formula for the longitudinal stopping power profile, including a gaussian energy straggling. To this e.m. contribution the nuclear proton-nucleus interaction is added with a simple two-parameter model. Then, the non gaussian lateral profile is used to calculate the radial dose distribution with a method that assumes the cylindrical symmetry of the distribution. The results, obtained with a fast C++ based computational code called MONET (MOdel of ioN dosE for Therapy), are in very good agreement with the FLUKA MC code, within a few percent in the worst case. This study provides a new tool for fast dose calculation or verification, possibly for clinical use. Copyright © 2017 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

  5. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

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

    Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo

    2016-06-13

    One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and vanmore » der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.« less

  6. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

    PubMed

    Sun, Jianwei; Remsing, Richard C; Zhang, Yubo; Sun, Zhaoru; Ruzsinszky, Adrienn; Peng, Haowei; Yang, Zenghui; Paul, Arpita; Waghmare, Umesh; Wu, Xifan; Klein, Michael L; Perdew, John P

    2016-09-01

    One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.

  7. Breaking of rod-shaped model material during compression

    NASA Astrophysics Data System (ADS)

    Lukas, Kulaviak; Vera, Penkavova; Marek, Ruzicka; Miroslav, Puncochar; Petr, Zamostny; Zdenek, Grof; Frantisek, Stepanek; Marek, Schongut; Jaromir, Havlica

    2017-06-01

    The breakage of a model anisometric dry granular material caused by uniaxial compression was studied. The bed of uniform rod-like pasta particles (8 mm long, aspect ratio 1:8) was compressed (Gamlen Tablet Press) and their size distribution was measured after each run (Dynamic Image Analysing). The compression dynamics was recorded and the effect of several parameters was tested (rate of compression, volume of granular bed, pressure magnitude and mode of application). Besides the experiments, numerical modelling of the compressed breakable material was performed as well, employing the DEM approach (Discrete Element Method). The comparison between the data and the model looks promising.

  8. Multi-regime transport model for leaching behavior of heterogeneous porous materials.

    PubMed

    Sanchez, F; Massry, I W; Eighmy, T; Kosson, D S

    2003-01-01

    Utilization of secondary materials in civil engineering applications (e.g. as substitutes for natural aggregates or binder constituents) requires assessment of the physical and environment properties of the product. Environmental assessment often necessitates evaluation of the potential for constituent release through leaching. Currently most leaching models used to estimate long-term field performance assume that the species of concern is uniformly dispersed in a homogeneous porous material. However, waste materials are often comprised of distinct components such as coarse or fine aggregates in a cement concrete or waste encapsulated in a stabilized matrix. The specific objectives of the research presented here were to (1) develop a one-dimensional, multi-regime transport model (i.e. MRT model) to describe the release of species from heterogeneous porous materials and, (2) evaluate simple limit cases using the model for species when release is not dependent on pH. Two different idealized model systems were considered: (1) a porous material contaminated with the species of interest and containing inert aggregates and, (2) a porous material containing the contaminant of interest only in the aggregates. The effect of three factors on constituent release were examined: (1) volume fraction of material occupied by the aggregates compared to a homogeneous porous material, (2) aggregate size and, (3) differences in mass transfer rates between the binder and the aggregates. Simulation results confirmed that assuming homogeneous materials to evaluate the release of contaminants from porous waste materials may result in erroneous long-term field performance assessment.

  9. Stochastic isotropic hyperelastic materials: constitutive calibration and model selection

    NASA Astrophysics Data System (ADS)

    Mihai, L. Angela; Woolley, Thomas E.; Goriely, Alain

    2018-03-01

    Biological and synthetic materials often exhibit intrinsic variability in their elastic responses under large strains, owing to microstructural inhomogeneity or when elastic data are extracted from viscoelastic mechanical tests. For these materials, although hyperelastic models calibrated to mean data are useful, stochastic representations accounting also for data dispersion carry extra information about the variability of material properties found in practical applications. We combine finite elasticity and information theories to construct homogeneous isotropic hyperelastic models with random field parameters calibrated to discrete mean values and standard deviations of either the stress-strain function or the nonlinear shear modulus, which is a function of the deformation, estimated from experimental tests. These quantities can take on different values, corresponding to possible outcomes of the experiments. As multiple models can be derived that adequately represent the observed phenomena, we apply Occam's razor by providing an explicit criterion for model selection based on Bayesian statistics. We then employ this criterion to select a model among competing models calibrated to experimental data for rubber and brain tissue under single or multiaxial loads.

  10. Can AERONET data be used to accurately model the monochromatic beam and circumsolar irradiances under cloud-free conditions in desert environment?

    NASA Astrophysics Data System (ADS)

    Eissa, Y.; Blanc, P.; Wald, L.; Ghedira, H.

    2015-07-01

    Routine measurements of the beam irradiance at normal incidence (DNI) include the irradiance originating from within the extent of the solar disc only (DNIS) whose angular extent is 0.266° ± 1.7 %, and that from a larger circumsolar region, called the circumsolar normal irradiance (CSNI). This study investigates if the spectral aerosol optical properties of the AERONET stations are sufficient for an accurate modelling of the monochromatic DNIS and CSNI under cloud-free conditions in a desert environment. The data from an AERONET station in Abu Dhabi, United Arab Emirates, and a collocated Sun and Aureole Measurement (SAM) instrument which offers reference measurements of the monochromatic profile of solar radiance, were exploited. Using the AERONET data both the radiative transfer models libRadtran and SMARTS offer an accurate estimate of the monochromatic DNIS, with a relative root mean square error (RMSE) of 5 %, a relative bias of +1 % and acoefficient of determination greater than 0.97. After testing two configurations in SMARTS and three in libRadtran for modelling the monochromatic CSNI, libRadtran exhibits the most accurate results when the AERONET aerosol phase function is presented as a Two Term Henyey-Greenstein phase function. In this case libRadtran exhibited a relative RMSE and a bias of respectively 22 and -19 % and a coefficient of determination of 0.89. The results are promising and pave the way towards reporting the contribution of the broadband circumsolar irradiance to standard DNI measurements.

  11. Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics

    NASA Astrophysics Data System (ADS)

    Pineda, M.; Stamatakis, M.

    2017-07-01

    Modeling the kinetics of surface catalyzed reactions is essential for the design of reactors and chemical processes. The majority of microkinetic models employ mean-field approximations, which lead to an approximate description of catalytic kinetics by assuming spatially uncorrelated adsorbates. On the other hand, kinetic Monte Carlo (KMC) methods provide a discrete-space continuous-time stochastic formulation that enables an accurate treatment of spatial correlations in the adlayer, but at a significant computation cost. In this work, we use the so-called cluster mean-field approach to develop higher order approximations that systematically increase the accuracy of kinetic models by treating spatial correlations at a progressively higher level of detail. We further demonstrate our approach on a reduced model for NO oxidation incorporating first nearest-neighbor lateral interactions and construct a sequence of approximations of increasingly higher accuracy, which we compare with KMC and mean-field. The latter is found to perform rather poorly, overestimating the turnover frequency by several orders of magnitude for this system. On the other hand, our approximations, while more computationally intense than the traditional mean-field treatment, still achieve tremendous computational savings compared to KMC simulations, thereby opening the way for employing them in multiscale modeling frameworks.

  12. Templated fabrication of hollow nanospheres with 'windows' of accurate size and tunable number.

    PubMed

    Xie, Duan; Hou, Yidong; Su, Yarong; Gao, Fuhua; Du, Jinglei

    2015-01-01

    The 'windows' or 'doors' on the surface of a closed hollow structure can enable the exchange of material and information between the interior and exterior of one hollow sphere or between two hollow spheres, and this information or material exchange can also be controlled through altering the window' size. Thus, it is very interesting and important to achieve the fabrication and adjustment of the 'windows' or 'doors' on the surface of a closed hollow structure. In this paper, we propose a new method based on the temple-assisted deposition method to achieve the fabrication of hollow spheres with windows of accurate size and number. Through precisely controlling of deposition parameters (i.e., deposition angle and number), hollow spheres with windows of total size from 0% to 50% and number from 1 to 6 have been successfully achieved. A geometrical model has been developed for the morphology simulation and size calculation of the windows, and the simulation results meet well with the experiment. This model will greatly improve the convenience and efficiency of this temple-assisted deposition method. In addition, these hollow spheres with desired windows also can be dispersed into liquid or arranged regularly on any desired substrate. These advantages will maximize their applications in many fields, such as drug transport and nano-research container.

  13. Computational Material Processing in Microgravity

    NASA Technical Reports Server (NTRS)

    2005-01-01

    Working with Professor David Matthiesen at Case Western Reserve University (CWRU) a computer model of the DPIMS (Diffusion Processes in Molten Semiconductors) space experiment was developed that is able to predict the thermal field, flow field and concentration profile within a molten germanium capillary under both ground-based and microgravity conditions as illustrated. These models are coupled with a novel nonlinear statistical methodology for estimating the diffusion coefficient from measured concentration values after a given time that yields a more accurate estimate than traditional methods. This code was integrated into a web-based application that has become a standard tool used by engineers in the Materials Science Department at CWRU.

  14. Determination of replicate composite bone material properties using modal analysis.

    PubMed

    Leuridan, Steven; Goossens, Quentin; Pastrav, Leonard; Roosen, Jorg; Mulier, Michiel; Denis, Kathleen; Desmet, Wim; Sloten, Jos Vander

    2017-02-01

    Replicate composite bones are used extensively for in vitro testing of new orthopedic devices. Contrary to tests with cadaveric bone material, which inherently exhibits large variability, they offer a standardized alternative with limited variability. Accurate knowledge of the composite's material properties is important when interpreting in vitro test results and when using them in FE models of biomechanical constructs. The cortical bone analogue material properties of three different fourth-generation composite bone models were determined by updating FE bone models using experimental and numerical modal analyses results. The influence of the cortical bone analogue material model (isotropic or transversely isotropic) and the inter- and intra-specimen variability were assessed. Isotropic cortical bone analogue material models failed to represent the experimental behavior in a satisfactory way even after updating the elastic material constants. When transversely isotropic material models were used, the updating procedure resulted in a reduction of the longitudinal Young's modulus from 16.00GPa before updating to an average of 13.96 GPa after updating. The shear modulus was increased from 3.30GPa to an average value of 3.92GPa. The transverse Young's modulus was lowered from an initial value of 10.00GPa to 9.89GPa. Low inter- and intra-specimen variability was found. Copyright © 2016 Elsevier Ltd. All rights reserved.

  15. Modeling methodology for the accurate and prompt prediction of symptomatic events in chronic diseases.

    PubMed

    Pagán, Josué; Risco-Martín, José L; Moya, José M; Ayala, José L

    2016-08-01

    Prediction of symptomatic crises in chronic diseases allows to take decisions before the symptoms occur, such as the intake of drugs to avoid the symptoms or the activation of medical alarms. The prediction horizon is in this case an important parameter in order to fulfill the pharmacokinetics of medications, or the time response of medical services. This paper presents a study about the prediction limits of a chronic disease with symptomatic crises: the migraine. For that purpose, this work develops a methodology to build predictive migraine models and to improve these predictions beyond the limits of the initial models. The maximum prediction horizon is analyzed, and its dependency on the selected features is studied. A strategy for model selection is proposed to tackle the trade off between conservative but robust predictive models, with respect to less accurate predictions with higher horizons. The obtained results show a prediction horizon close to 40min, which is in the time range of the drug pharmacokinetics. Experiments have been performed in a realistic scenario where input data have been acquired in an ambulatory clinical study by the deployment of a non-intrusive Wireless Body Sensor Network. Our results provide an effective methodology for the selection of the future horizon in the development of prediction algorithms for diseases experiencing symptomatic crises. Copyright © 2016 Elsevier Inc. All rights reserved.

  16. Can AERONET data be used to accurately model the monochromatic beam and circumsolar irradiances under cloud-free conditions in desert environment?

    NASA Astrophysics Data System (ADS)

    Eissa, Y.; Blanc, P.; Wald, L.; Ghedira, H.

    2015-12-01

    Routine measurements of the beam irradiance at normal incidence include the irradiance originating from within the extent of the solar disc only (DNIS), whose angular extent is 0.266° ± 1.7 %, and from a larger circumsolar region, called the circumsolar normal irradiance (CSNI). This study investigates whether the spectral aerosol optical properties of the AERONET stations are sufficient for an accurate modelling of the monochromatic DNIS and CSNI under cloud-free conditions in a desert environment. The data from an AERONET station in Abu Dhabi, United Arab Emirates, and the collocated Sun and Aureole Measurement instrument which offers reference measurements of the monochromatic profile of solar radiance were exploited. Using the AERONET data both the radiative transfer models libRadtran and SMARTS offer an accurate estimate of the monochromatic DNIS, with a relative root mean square error (RMSE) of 6 % and a coefficient of determination greater than 0.96. The observed relative bias obtained with libRadtran is +2 %, while that obtained with SMARTS is -1 %. After testing two configurations in SMARTS and three in libRadtran for modelling the monochromatic CSNI, libRadtran exhibits the most accurate results when the AERONET aerosol phase function is presented as a two-term Henyey-Greenstein phase function. In this case libRadtran exhibited a relative RMSE and a bias of respectively 27 and -24 % and a coefficient of determination of 0.882. Therefore, AERONET data may very well be used to model the monochromatic DNIS and the monochromatic CSNI. The results are promising and pave the way towards reporting the contribution of the broadband circumsolar irradiance to standard measurements of the beam irradiance.

  17. Mathematical modeling of the infrastructure of attosecond actuators and femtosecond sensors of nonequilibrium physical media in smart materials

    NASA Astrophysics Data System (ADS)

    Beznosyuk, Sergey A.; Maslova, Olga A.; Zhukovsky, Mark S.; Valeryeva, Ekaterina V.; Terentyeva, Yulia V.

    2017-12-01

    The task of modeling the multiscale infrastructure of quantum attosecond actuators and femtosecond sensors of nonequilibrium physical media in smart materials is considered. Computer design and calculation of supra-atomic femtosecond sensors of nonequilibrium physical media in materials based on layered graphene-transition metal nanosystems are carried out by vdW-DF and B3LYP methods. It is shown that the molybdenum substrate provides fixation of graphene nanosheets by Van der Waals forces at a considerable distance (5.3 Å) from the metal surface. This minimizes the effect of the electronic and nuclear subsystem of the substrate metal on the sensory properties of "pure" graphene. The conclusion is substantiated that graphene-molybdenum nanosensors are able to accurately orient and position one molecule of carbon monoxide. It is shown that graphene selectively adsorbs CO and fixes the oxygen atom of the molecule at the position of the center of the graphene ring C6.

  18. 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

  19. Calibrating the Abaqus Crushable Foam Material Model using UNM Data

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

    Schembri, Philip E.; Lewis, Matthew W.

    Triaxial test data from the University of New Mexico and uniaxial test data from W-14 is used to calibrate the Abaqus crushable foam material model to represent the syntactic foam comprised of APO-BMI matrix and carbon microballoons used in the W76. The material model is an elasto-plasticity model in which the yield strength depends on pressure. Both the elastic properties and the yield stress are estimated by fitting a line to the elastic region of each test response. The model parameters are fit to the data (in a non-rigorous way) to provide both a conservative and not-conservative material model. Themore » model is verified to perform as intended by comparing the values of pressure and shear stress at yield, as well as the shear and volumetric stress-strain response, to the test data.« less

  20. The KFM, A Homemade Yet Accurate and Dependable Fallout Meter

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

    Kearny, C.H.

    The KFM is a homemade fallout meter that can be made using only materials, tools, and skills found in millions of American homes. It is an accurate and dependable electroscope-capacitor. The KFM, in conjunction with its attached table and a watch, is designed for use as a rate meter. Its attached table relates observed differences in the separations of its two leaves (before and after exposures at the listed time intervals) to the dose rates during exposures of these time intervals. In this manner dose rates from 30 mR/hr up to 43 R/hr can be determined with an accuracy ofmore » {+-}25%. A KFM can be charged with any one of the three expedient electrostatic charging devices described. Due to the use of anhydrite (made by heating gypsum from wallboard) inside a KFM and the expedient ''dry-bucket'' in which it can be charged when the air is very humid, this instrument always can be charged and used to obtain accurate measurements of gamma radiation no matter how high the relative humidity. The heart of this report is the step-by-step illustrated instructions for making and using a KFM. These instructions have been improved after each successive field test. The majority of the untrained test families, adequately motivated by cash bonuses offered for success and guided only by these written instructions, have succeeded in making and using a KFM. NOTE: ''The KFM, A Homemade Yet Accurate and Dependable Fallout Meter'', was published by Oak Ridge National Laboratory report in1979. Some of the materials originally suggested for suspending the leaves of the Kearny Fallout Meter (KFM) are no longer available. Because of changes in the manufacturing process, other materials (e.g., sewing thread, unwaxed dental floss) may not have the insulating capability to work properly. Oak Ridge National Laboratory has not tested any of the suggestions provided in the preface of the report, but they have been used by other groups. When using these instructions, the builder can verify

  1. The ability of different materials to reproduce accurate records of interocclusal relationships in the vertical dimension.

    PubMed

    Ghazal, M; Albashaireh, Z S; Kern, M

    2008-11-01

    Restorations made on incorrectly mounted casts might require considerable intra-oral adjustments to correct the occlusion or might even necessitate a remake of the restoration. The aim of this study was to evaluate interocclusal recording materials for their ability to reproduce accurate vertical interocclusal relationships after a storage time of 1 and 48 h, respectively. A custom-made apparatus was used to simulate the maxilla and mandible. Eight interocclusal records were made in each of the following groups: G1: Aluwax (aluminium wax), G2: Beauty Pink wax (hydrocarbon wax compound), G3: Futar D, G4: Futar D Fast, G5: Futar Scan (G3-G5: vinyl polysiloxane), G6: Ramitec (polyether). The vertical discrepancies were measured by an inductive displacement transducer connected to a carrier frequency amplifier after storage of the records for two periods of 1 and 48 h. Two-way anova was used for statistical analysis. The mean vertical discrepancies in mum (1/48 h) for G1 (31/35) and G2 (35/38) were statistically significantly higher than for the other groups G3 (8/10), G4 (11/12), G5 (6/8) and G6 (5/8) (P < or = 0.05). There were no statistically significant differences between the elastomers tested. The effect of storage on the vertical discrepancies was statistically significant (P < 0.001). Vinyl polysiloxane and polyether interocclusal records can be used to relate working casts during mounting procedures without significant vertical displacement of the casts.

  2. Computer-Aided Process Model For Carbon/Phenolic Materials

    NASA Technical Reports Server (NTRS)

    Letson, Mischell A.; Bunker, Robert C.

    1996-01-01

    Computer program implements thermochemical model of processing of carbon-fiber/phenolic-matrix composite materials into molded parts of various sizes and shapes. Directed toward improving fabrication of rocket-engine-nozzle parts, also used to optimize fabrication of other structural components, and material-property parameters changed to apply to other materials. Reduces costs by reducing amount of laboratory trial and error needed to optimize curing processes and to predict properties of cured parts.

  3. Non-integer viscoelastic constitutive law to model soft biological tissues to in-vivo indentation.

    PubMed

    Demirci, Nagehan; Tönük, Ergin

    2014-01-01

    During the last decades, derivatives and integrals of non-integer orders are being more commonly used for the description of constitutive behavior of various viscoelastic materials including soft biological tissues. Compared to integer order constitutive relations, non-integer order viscoelastic material models of soft biological tissues are capable of capturing a wider range of viscoelastic behavior obtained from experiments. Although integer order models may yield comparably accurate results, non-integer order material models have less number of parameters to be identified in addition to description of an intermediate material that can monotonically and continuously be adjusted in between an ideal elastic solid and an ideal viscous fluid. In this work, starting with some preliminaries on non-integer (fractional) calculus, the "spring-pot", (intermediate mechanical element between a solid and a fluid), non-integer order three element (Zener) solid model, finally a user-defined large strain non-integer order viscoelastic constitutive model was constructed to be used in finite element simulations. Using the constitutive equation developed, by utilizing inverse finite element method and in vivo indentation experiments, soft tissue material identification was performed. The results indicate that material coefficients obtained from relaxation experiments, when optimized with creep experimental data could simulate relaxation, creep and cyclic loading and unloading experiments accurately. Non-integer calculus viscoelastic constitutive models, having physical interpretation and modeling experimental data accurately is a good alternative to classical phenomenological viscoelastic constitutive equations.

  4. Nonadiabatic excited-state molecular dynamics: modeling photophysics in organic conjugated materials.

    PubMed

    Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E; Tretiak, Sergei

    2014-04-15

    To design functional photoactive materials for a variety of technological applications, researchers need to understand their electronic properties in detail and have ways to control their photoinduced pathways. When excited by photons of light, organic conjugated materials (OCMs) show dynamics that are often characterized by large nonadiabatic (NA) couplings between multiple excited states through a breakdown of the Born-Oppenheimer (BO) approximation. Following photoexcitation, various nonradiative intraband relaxation pathways can lead to a number of complex processes. Therefore, computational simulation of nonadiabatic molecular dynamics is an indispensable tool for understanding complex photoinduced processes such as internal conversion, energy transfer, charge separation, and spatial localization of excitons. Over the years, we have developed a nonadiabatic excited-state molecular dynamics (NA-ESMD) framework that efficiently and accurately describes photoinduced phenomena in extended conjugated molecular systems. We use the fewest-switches surface hopping (FSSH) algorithm to treat quantum transitions among multiple adiabatic excited state potential energy surfaces (PESs). Extended molecular systems often contain hundreds of atoms and involve large densities of excited states that participate in the photoinduced dynamics. We can achieve an accurate description of the multiple excited states using the configuration interaction single (CIS) formalism with a semiempirical model Hamiltonian. Analytical techniques allow the trajectory to be propagated "on the fly" using the complete set of NA coupling terms and remove computational bottlenecks in the evaluation of excited-state gradients and NA couplings. Furthermore, the use of state-specific gradients for propagation of nuclei on the native excited-state PES eliminates the need for simplifications such as the classical path approximation (CPA), which only uses ground-state gradients. Thus, the NA-ESMD methodology

  5. The development of a model to predict the effects of worker and task factors on foot placements in manual material handling tasks.

    PubMed

    Wagner, David W; Reed, Matthew P; Chaffin, Don B

    2010-11-01

    Accurate prediction of foot placements in relation to hand locations during manual materials handling tasks is critical for prospective biomechanical analysis. To address this need, the effects of lifting task conditions and anthropometric variables on foot placements were studied in a laboratory experiment. In total, 20 men and women performed two-handed object transfers that required them to walk to a shelf, lift an object from the shelf at waist height and carry the object to a variety of locations. Five different changes in the direction of progression following the object pickup were used, ranging from 45° to 180° relative to the approach direction. Object weights of 1.0 kg, 4.5 kg, 13.6 kg were used. Whole-body motions were recorded using a 3-D optical retro-reflective marker-based camera system. A new parametric system for describing foot placements, the Quantitative Transition Classification System, was developed to facilitate the parameterisation of foot placement data. Foot placements chosen by the subjects during the transfer tasks appeared to facilitate a change in the whole-body direction of progression, in addition to aiding in performing the lift. Further analysis revealed that five different stepping behaviours accounted for 71% of the stepping patterns observed. More specifically, the most frequently observed behaviour revealed that the orientation of the lead foot during the actual lifting task was primarily affected by the amount of turn angle required after the lift (R(2) = 0.53). One surprising result was that the object mass (scaled by participant body mass) was not found to significantly affect any of the individual step placement parameters. Regression models were developed to predict the most prevalent step placements and are included in this paper to facilitate more accurate human motion simulations and ergonomics analyses of manual material lifting tasks. STATEMENT OF RELEVANCE: This study proposes a method for parameterising the steps

  6. Evaluation of advanced materials through experimental mechanics and modelling

    NASA Technical Reports Server (NTRS)

    Yang, Yii-Ching

    1993-01-01

    Composite materials have been frequently used in aerospace vehicles. Very often defects are inherited during the manufacture and damages are inherited during the construction and services. It becomes critical to understand the mechanical behavior of such composite structure before it can be further used. One good example of these composite structures is the cylindrical bottle of solid rocket motor case with accidental impact damages. Since the replacement of this cylindrical bottle is expensive, it is valuable to know how the damages affects the material, and how it can be repaired. To reach this goal, the damage must be characterized and the stress/strain field must be carefully analyzed. First the damage area, due to impact, is surveyed and identified with a shearography technique which uses the principle of speckle shearing interferometry to measure displacement gradient. Within the damage area of a composite laminate, such as the bottle of solid rocket motor case, all layers are considered to be degraded. Once a lamina being degraded the stiffness as well as strength will be drastically decreased. It becomes a critical area of failure to the whole bottle. And hence the stress/strain field within and around a damage should be accurately evaluated for failure prediction. To investigate the stress/strain field around damages a Hybrid-Numerical method which combines experimental measurement and finite element analysis is used. It is known the stress or strain at the singular point can not be accurately measured by an experimental technique. Nevertheless, if the location is far away from the singular spot, the displacement can be found accurately. Since it reflects the true displacement field locally regardless of the boundary conditions, it is an excellent input data for a finite element analysis to replace the usually assumed boundary conditions. Therefore, the Hybrid-Numerical method is chosen to avoid the difficulty and to take advantage of both experimental

  7. Modeling Framework for Fracture in Multiscale Cement-Based Material Structures

    PubMed Central

    Qian, Zhiwei; Schlangen, Erik; Ye, Guang; van Breugel, Klaas

    2017-01-01

    Multiscale modeling for cement-based materials, such as concrete, is a relatively young subject, but there are already a number of different approaches to study different aspects of these classical materials. In this paper, the parameter-passing multiscale modeling scheme is established and applied to address the multiscale modeling problem for the integrated system of cement paste, mortar, and concrete. The block-by-block technique is employed to solve the length scale overlap challenge between the mortar level (0.1–10 mm) and the concrete level (1–40 mm). The microstructures of cement paste are simulated by the HYMOSTRUC3D model, and the material structures of mortar and concrete are simulated by the Anm material model. Afterwards the 3D lattice fracture model is used to evaluate their mechanical performance by simulating a uniaxial tensile test. The simulated output properties at a lower scale are passed to the next higher scale to serve as input local properties. A three-level multiscale lattice fracture analysis is demonstrated, including cement paste at the micrometer scale, mortar at the millimeter scale, and concrete at centimeter scale. PMID:28772948

  8. Diagnostics of Dielectric Materials with Several Relaxation Times

    NASA Astrophysics Data System (ADS)

    Karpov, A. G.; Klemeshev, V. A.

    2018-04-01

    A set of means for detection and preprocessing of dielectrometric information has been suggested for studying the polarization/depolarization of dielectrics. Special attention has been paid to the processing of dielectrometric data for inhomogeneous materials using dielectric diagrams. Rapid analysis has been carried out the results of which can be used as initial approximations in more accurate (more complicated and time-consuming) iterative algorithms for model fitting.

  9. Computational materials design of crystalline solids.

    PubMed

    Butler, Keith T; Frost, Jarvist M; Skelton, Jonathan M; Svane, Katrine L; Walsh, Aron

    2016-11-07

    The modelling of materials properties and processes from first principles is becoming sufficiently accurate as to facilitate the design and testing of new systems in silico. Computational materials science is both valuable and increasingly necessary for developing novel functional materials and composites that meet the requirements of next-generation technology. A range of simulation techniques are being developed and applied to problems related to materials for energy generation, storage and conversion including solar cells, nuclear reactors, batteries, fuel cells, and catalytic systems. Such techniques may combine crystal-structure prediction (global optimisation), data mining (materials informatics) and high-throughput screening with elements of machine learning. We explore the development process associated with computational materials design, from setting the requirements and descriptors to the development and testing of new materials. As a case study, we critically review progress in the fields of thermoelectrics and photovoltaics, including the simulation of lattice thermal conductivity and the search for Pb-free hybrid halide perovskites. Finally, a number of universal chemical-design principles are advanced.

  10. Hencky's model for elastomer forming process

    NASA Astrophysics Data System (ADS)

    Oleinikov, A. A.; Oleinikov, A. I.

    2016-08-01

    In the numerical simulation of elastomer forming process, Henckys isotropic hyperelastic material model can guarantee relatively accurate prediction of strain range in terms of large deformations. It is shown, that this material model prolongate Hooke's law from the area of infinitesimal strains to the area of moderate ones. New representation of the fourth-order elasticity tensor for Hencky's hyperelastic isotropic material is obtained, it possesses both minor symmetries, and the major symmetry. Constitutive relations of considered model is implemented into MSC.Marc code. By calculating and fitting curves, the polyurethane elastomer material constants are selected. Simulation of equipment for elastomer sheet forming are considered.

  11. Multiscale Modeling and Simulation of Material Processing

    DTIC Science & Technology

    2006-07-01

    As a re- GIMP simulations . Fig. 2 illustrates the contact algo- suit, MPM using a single mesh tends to induce early con- rithm for the contact pair ...21-07-2006 Final Performance Report 05-01-2003 - 04-30-2006 4. TITLE AND SUBTITLE 5a. CONTRACT NUMBER Multiscale Modeling and Simulation of Material...development of scaling laws for multiscale simulations from atomistic to continuum using material testing techniques, such as tension and indentation

  12. Generating Accurate 3d Models of Architectural Heritage Structures Using Low-Cost Camera and Open Source Algorithms

    NASA Astrophysics Data System (ADS)

    Zacharek, M.; Delis, P.; Kedzierski, M.; Fryskowska, A.

    2017-05-01

    These studies have been conductedusing non-metric digital camera and dense image matching algorithms, as non-contact methods of creating monuments documentation.In order toprocess the imagery, few open-source software and algorithms of generating adense point cloud from images have been executed. In the research, the OSM Bundler, VisualSFM software, and web application ARC3D were used. Images obtained for each of the investigated objects were processed using those applications, and then dense point clouds and textured 3D models were created. As a result of post-processing, obtained models were filtered and scaled.The research showedthat even using the open-source software it is possible toobtain accurate 3D models of structures (with an accuracy of a few centimeters), but for the purpose of documentation and conservation of cultural and historical heritage, such accuracy can be insufficient.

  13. A promising new thermoelectric material - Ruthenium silicide

    NASA Technical Reports Server (NTRS)

    Vining, Cronin B.; Mccormack, Joseph A.; Zoltan, Andrew; Zoltan, Leslie D.

    1991-01-01

    Experimental and theoretical efforts directed toward increasing thermoelectric figure of merit values by a factor of 2 or 3 have been encouraging in several respects. An accurate and detailed theoretical model developed for n-type silicon-germanium (SiGe) indicates that ZT values several times higher than currently available are expected under certain conditions. These new, high ZT materials are expected to be significantly different from SiGe, but not unreasonably so. Several promising candidate materials have been identified which may meet the conditions required by theory. One such candidate, ruthenium silicide, currently under development at JPL, has been estimated to have the potential to exhibit figure of merit values 4 times higher than conventional SiGe materials. Recent results are summarized.

  14. Micromechanics and constitutive models for soft active materials with phase evolution

    NASA Astrophysics Data System (ADS)

    Wang, Binglian

    Soft active materials, such as shape memory polymers, liquid crystal elastomers, soft tissues, gels etc., are materials that can deform largely in response to external stimuli. Micromechanics analysis of heterogeneous materials based on finite element method is a typically numerical way to study the thermal-mechanical behaviors of soft active materials with phase evolution. While the constitutive models that can precisely describe the stress and strain fields of materials in the process of phase evolution can not be found in the databases of some commercial finite element analysis (FEA) tools such as ANSYS or Abaqus, even the specific constitutive behavior for each individual phase either the new formed one or the original one has already been well-known. So developing a computationally efficient and general three dimensional (3D) thermal-mechanical constitutive model for soft active materials with phase evolution which can be implemented into FEA is eagerly demanded. This paper first solved this problem theoretically by recording the deformation history of each individual phase in the phase evolution process, and adopted the idea of effectiveness by regarding all the new formed phase as an effective phase with an effective deformation to make this theory computationally efficient. A user material subroutine (UMAT) code based on this theoretical constitutive model has been finished in this work which can be added into the material database in Abaqus or ANSYS and can be easily used for most soft active materials with phase evolution. Model validation also has been done through comparison between micromechanical FEA and experiments on a particular composite material, shape memory elastomeric composite (SMEC) which consisted of an elastomeric matrix and the crystallizable fibre. Results show that the micromechanics and the constitutive models developed in this paper for soft active materials with phase evolution are completely relied on.

  15. Accurate upwind methods for the Euler equations

    NASA Technical Reports Server (NTRS)

    Huynh, Hung T.

    1993-01-01

    A new class of piecewise linear methods for the numerical solution of the one-dimensional Euler equations of gas dynamics is presented. These methods are uniformly second-order accurate, and can be considered as extensions of Godunov's scheme. With an appropriate definition of monotonicity preservation for the case of linear convection, it can be shown that they preserve monotonicity. Similar to Van Leer's MUSCL scheme, they consist of two key steps: a reconstruction step followed by an upwind step. For the reconstruction step, a monotonicity constraint that preserves uniform second-order accuracy is introduced. Computational efficiency is enhanced by devising a criterion that detects the 'smooth' part of the data where the constraint is redundant. The concept and coding of the constraint are simplified by the use of the median function. A slope steepening technique, which has no effect at smooth regions and can resolve a contact discontinuity in four cells, is described. As for the upwind step, existing and new methods are applied in a manner slightly different from those in the literature. These methods are derived by approximating the Euler equations via linearization and diagonalization. At a 'smooth' interface, Harten, Lax, and Van Leer's one intermediate state model is employed. A modification for this model that can resolve contact discontinuities is presented. Near a discontinuity, either this modified model or a more accurate one, namely, Roe's flux-difference splitting. is used. The current presentation of Roe's method, via the conceptually simple flux-vector splitting, not only establishes a connection between the two splittings, but also leads to an admissibility correction with no conditional statement, and an efficient approximation to Osher's approximate Riemann solver. These reconstruction and upwind steps result in schemes that are uniformly second-order accurate and economical at smooth regions, and yield high resolution at discontinuities.

  16. Quality Assurance Model for Digital Adult Education Materials

    ERIC Educational Resources Information Center

    Dimou, Helen; Kameas, Achilles

    2016-01-01

    Purpose: This paper aims to present a model for the quality assurance of digital educational material that is appropriate for adult education. The proposed model adopts the software quality standard ISO/IEC 9126 and takes into account adult learning theories, Bloom's taxonomy of learning objectives and two instructional design models: Kolb's model…

  17. Modeling of Abrasion and Crushing of Unbound Granular Materials During Compaction

    NASA Astrophysics Data System (ADS)

    Ocampo, Manuel S.; Caicedo, Bernardo

    2009-06-01

    Unbound compacted granular materials are commonly used in engineering structures as layers in road pavements, railroad beds, highway embankments, and foundations. These structures are generally subjected to dynamic loading by construction operations, traffic and wheel loads. These repeated or cyclic loads cause abrasion and crushing of the granular materials. Abrasion changes a particle's shape, and crushing divides the particle into a mixture of many small particles of varying sizes. Particle breakage is important because the mechanical and hydraulic properties of these materials depend upon their grain size distribution. Therefore, it is important to evaluate the evolution of the grain size distribution of these materials. In this paper an analytical model for unbound granular materials is proposed in order to evaluate particle crushing of gravels and soils subjected to cyclic loads. The model is based on a Markov chain which describes the development of grading changes in the material as a function of stress levels. In the model proposed, each particle size is a state in the system, and the evolution of the material is the movement of particles from one state to another in n steps. Each step is a load cycle, and movement between states is possible with a transition probability. The crushing of particles depends on the mechanical properties of each grain and the packing density of the granular material. The transition probability was calculated using both the survival probability defined by Weibull and the compressible packing model developed by De Larrard. Material mechanical properties are considered using the Weibull probability theory. The size and shape of the grains, as well as the method of processing the packing density are considered using De Larrard's model. Results of the proposed analytical model show a good agreement with the experimental tests carried out using the gyratory compaction test.

  18. Accurate diode behavioral model with reverse recovery

    NASA Astrophysics Data System (ADS)

    Banáš, Stanislav; Divín, Jan; Dobeš, Josef; Paňko, Václav

    2018-01-01

    This paper deals with the comprehensive behavioral model of p-n junction diode containing reverse recovery effect, applicable to all standard SPICE simulators supporting Verilog-A language. The model has been successfully used in several production designs, which require its full complexity, robustness and set of tuning parameters comparable with standard compact SPICE diode model. The model is like standard compact model scalable with area and temperature and can be used as a stand-alone diode or as a part of more complex device macro-model, e.g. LDMOS, JFET, bipolar transistor. The paper briefly presents the state of the art followed by the chapter describing the model development and achieved solutions. During precise model verification some of them were found non-robust or poorly converging and replaced by more robust solutions, demonstrated in the paper. The measurement results of different technologies and different devices compared with a simulation using the new behavioral model are presented as the model validation. The comparison of model validation in time and frequency domains demonstrates that the implemented reverse recovery effect with correctly extracted parameters improves the model simulation results not only in switching from ON to OFF state, which is often published, but also its impedance/admittance frequency dependency in GHz range. Finally the model parameter extraction and the comparison with SPICE compact models containing reverse recovery effect is presented.

  19. Sadder and less accurate? False memory for negative material in depression.

    PubMed

    Joormann, Jutta; Teachman, Bethany A; Gotlib, Ian H

    2009-05-01

    Previous research has demonstrated that induced sad mood is associated with increased accuracy of recall in certain memory tasks; the effects of clinical depression, however, are likely to be quite different. The authors used the Deese-Roediger-McDermott paradigm to examine the impact of clinical depression on erroneous recall of neutral and/or emotional stimuli. Specifically, they presented Deese-Roediger-McDermott lists that were highly associated with negative, neutral, or positive lures and compared participants diagnosed with major depressive disorder and nondepressed control participants on the accuracy of their recall of presented material and their false recall of never-presented lures. Compared with control participants, major depressive disorder participants recalled fewer words that had been previously presented but were more likely to falsely recall negative lures; there were no differences between major depressive disorder and control participants in false recall of positive or neutral lures. These findings indicate that depression is associated with false memories of negative material.

  20. Computer modeling of lithium phosphate and thiophosphate electrolyte materials

    NASA Astrophysics Data System (ADS)

    Holzwarth, N. A. W.; Lepley, N. D.; Du, Yaojun A.

    In this work, several lithium phosphate and thiophosphate materials are modeled to determine their optimized lattice structures, their total energies, and their electronic structures. Included in this study are materials characterized by isolated phosphate and thiophosphate groups - Li 3PS 4 and Li 3PO 4 and materials characterized by phosphate and thiophosphate dimers - Li 4P 2S 6 and Li 4P 2O 6 and Li 4P 2S 7 and Li 4P 2O 7. In addition, the superionic conducting material Li 7P 3S 11 is also modeled as are recently discovered crystalline argyrodite materials Li 7PS 6 and Li 6PS 5Cl. A comparison of Li ion vacancy migration in Li 4P 2S 7 and Li 4P 2O 7 shows the migration energy barriers in the thiophosphate to be smaller (less than one-half) than in the phosphate.

  1. Manual for LS-DYNA Wood Material Model 143

    DOT National Transportation Integrated Search

    2007-08-01

    An elastoplastic damage model with rate effects was developed for wood and was implemented into LS-DYNA, a commercially available finite element code. This manual documents the theory of the wood material model, describes the LS-DYNA input and output...

  2. An Accurate Fire-Spread Algorithm in the Weather Research and Forecasting Model Using the Level-Set Method

    NASA Astrophysics Data System (ADS)

    Muñoz-Esparza, Domingo; Kosović, Branko; Jiménez, Pedro A.; Coen, Janice L.

    2018-04-01

    The level-set method is typically used to track and propagate the fire perimeter in wildland fire models. Herein, a high-order level-set method using fifth-order WENO scheme for the discretization of spatial derivatives and third-order explicit Runge-Kutta temporal integration is implemented within the Weather Research and Forecasting model wildland fire physics package, WRF-Fire. The algorithm includes solution of an additional partial differential equation for level-set reinitialization. The accuracy of the fire-front shape and rate of spread in uncoupled simulations is systematically analyzed. It is demonstrated that the common implementation used by level-set-based wildfire models yields to rate-of-spread errors in the range 10-35% for typical grid sizes (Δ = 12.5-100 m) and considerably underestimates fire area. Moreover, the amplitude of fire-front gradients in the presence of explicitly resolved turbulence features is systematically underestimated. In contrast, the new WRF-Fire algorithm results in rate-of-spread errors that are lower than 1% and that become nearly grid independent. Also, the underestimation of fire area at the sharp transition between the fire front and the lateral flanks is found to be reduced by a factor of ≈7. A hybrid-order level-set method with locally reduced artificial viscosity is proposed, which substantially alleviates the computational cost associated with high-order discretizations while preserving accuracy. Simulations of the Last Chance wildfire demonstrate additional benefits of high-order accurate level-set algorithms when dealing with complex fuel heterogeneities, enabling propagation across narrow fuel gaps and more accurate fire backing over the lee side of no fuel clusters.

  3. A bio-optical model for integration into ecosystem models for the Ligurian Sea

    NASA Astrophysics Data System (ADS)

    Bengil, Fethi; McKee, David; Beşiktepe, Sükrü T.; Sanjuan Calzado, Violeta; Trees, Charles

    2016-12-01

    A bio-optical model has been developed for the Ligurian Sea which encompasses both deep, oceanic Case 1 waters and shallow, coastal Case 2 waters. The model builds on earlier Case 1 models for the region and uses field data collected on the BP09 research cruise to establish new relationships for non-biogenic particles and CDOM. The bio-optical model reproduces in situ IOPs accurately and is used to parameterize radiative transfer simulations which demonstrate its utility for modeling underwater light levels and above surface remote sensing reflectance. Prediction of euphotic depth is found to be accurate to within ∼3.2 m (RMSE). Previously published light field models work well for deep oceanic parts of the Ligurian Sea that fit the Case 1 classification. However, they are found to significantly over-estimate euphotic depth in optically complex coastal waters where the influence of non-biogenic materials is strongest. For these coastal waters, the combination of the bio-optical model proposed here and full radiative transfer simulations provides significantly more accurate predictions of euphotic depth.

  4. Accurate quantification of fluorescent targets within turbid media based on a decoupled fluorescence Monte Carlo model.

    PubMed

    Deng, Yong; Luo, Zhaoyang; Jiang, Xu; Xie, Wenhao; Luo, Qingming

    2015-07-01

    We propose a method based on a decoupled fluorescence Monte Carlo model for constructing fluorescence Jacobians to enable accurate quantification of fluorescence targets within turbid media. The effectiveness of the proposed method is validated using two cylindrical phantoms enclosing fluorescent targets within homogeneous and heterogeneous background media. The results demonstrate that our method can recover relative concentrations of the fluorescent targets with higher accuracy than the perturbation fluorescence Monte Carlo method. This suggests that our method is suitable for quantitative fluorescence diffuse optical tomography, especially for in vivo imaging of fluorophore targets for diagnosis of different diseases and abnormalities.

  5. Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics

    PubMed Central

    Xue, Yi; Skrynnikov, Nikolai R

    2014-01-01

    Currently, the best existing molecular dynamics (MD) force fields cannot accurately reproduce the global free-energy minimum which realizes the experimental protein structure. As a result, long MD trajectories tend to drift away from the starting coordinates (e.g., crystallographic structures). To address this problem, we have devised a new simulation strategy aimed at protein crystals. An MD simulation of protein crystal is essentially an ensemble simulation involving multiple protein molecules in a crystal unit cell (or a block of unit cells). To ensure that average protein coordinates remain correct during the simulation, we introduced crystallography-based restraints into the MD protocol. Because these restraints are aimed at the ensemble-average structure, they have only minimal impact on conformational dynamics of the individual protein molecules. So long as the average structure remains reasonable, the proteins move in a native-like fashion as dictated by the original force field. To validate this approach, we have used the data from solid-state NMR spectroscopy, which is the orthogonal experimental technique uniquely sensitive to protein local dynamics. The new method has been tested on the well-established model protein, ubiquitin. The ensemble-restrained MD simulations produced lower crystallographic R factors than conventional simulations; they also led to more accurate predictions for crystallographic temperature factors, solid-state chemical shifts, and backbone order parameters. The predictions for 15N R1 relaxation rates are at least as accurate as those obtained from conventional simulations. Taken together, these results suggest that the presented trajectories may be among the most realistic protein MD simulations ever reported. In this context, the ensemble restraints based on high-resolution crystallographic data can be viewed as protein-specific empirical corrections to the standard force fields. PMID:24452989

  6. Atomistic simulations of materials: Methods for accurate potentials and realistic time scales

    NASA Astrophysics Data System (ADS)

    Tiwary, Pratyush

    This thesis deals with achieving more realistic atomistic simulations of materials, by developing accurate and robust force-fields, and algorithms for practical time scales. I develop a formalism for generating interatomic potentials for simulating atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high-energy collisions. This is done by fitting against an extensive database of ab initio results, as well as to experimental measurements for mixed oxide nuclear fuels. The applicability of these interactions to a variety of mixed environments beyond the fitting domain is also assessed. The employed formalism makes these potentials applicable across all interatomic distances without the need for any ambiguous splining to the well-established short-range Ziegler-Biersack-Littmark universal pair potential. We expect these to be reliable potentials for carrying out damage simulations (and molecular dynamics simulations in general) in nuclear fuels of varying compositions for all relevant atomic collision energies. A hybrid stochastic and deterministic algorithm is proposed that while maintaining fully atomistic resolution, allows one to achieve milliseconds and longer time scales for several thousands of atoms. The method exploits the rare event nature of the dynamics like other such methods, but goes beyond them by (i) not having to pick a scheme for biasing the energy landscape, (ii) providing control on the accuracy of the boosted time scale, (iii) not assuming any harmonic transition state theory (HTST), and (iv) not having to identify collective coordinates or interesting degrees of freedom. The method is validated by calculating diffusion constants for vacancy-mediated diffusion in iron metal at low temperatures, and comparing against brute-force high temperature molecular dynamics. We also calculate diffusion constants for vacancy diffusion in tantalum metal, where we compare against low-temperature HTST as well

  7. Material Modeling of Space Shuttle Leading Edge and External Tank Materials For Use in the Columbia Accident Investigation

    NASA Technical Reports Server (NTRS)

    Carney, Kelly; Melis, Matthew; Fasanella, Edwin L.; Lyle, Karen H.; Gabrys, Jonathan

    2004-01-01

    Upon the commencement of the analytical effort to characterize the impact dynamics and damage of the Space Shuttle Columbia leading edge due to External Tank insulating foam, the necessity of creating analytical descriptions of these materials became evident. To that end, material models were developed of the leading edge thermal protection system, Reinforced Carbon Carbon (RCC), and a low density polyurethane foam, BX-250. Challenges in modeling the RCC include its extreme brittleness, the differing behavior in compression and tension, and the anisotropic fabric layup. These effects were successfully included in LS-DYNA Material Model 58, *MAT_LAMINATED_ COMPOSITE_ FABRIC. The differing compression and tension behavior was modeled using the available damage parameters. Each fabric layer was given an integration point in the shell element, and was allowed to fail independently. Comparisons were made to static test data and coupon ballistic impact tests before being utilized in the full scale analysis. The foam's properties were typical of elastic automotive foams; and LS-DYNA Material Model 83, *MAT_FU_CHANG_FOAM, was successfully used to model its behavior. Material parameters defined included strain rate dependent stress-strain curves for both loading and un-loading, and for both compression and tension. This model was formulated with static test data and strain rate dependent test data, and was compared to ballistic impact tests on load-cell instrumented aluminum plates. These models were subsequently utilized in analysis of the Shuttle leading edge full scale ballistic impact tests, and are currently being used in the Return to Flight Space Shuttle re-certification effort.

  8. Geant4 Modifications for Accurate Fission Simulations

    NASA Astrophysics Data System (ADS)

    Tan, Jiawei; Bendahan, Joseph

    Monte Carlo is one of the methods to simulate the generation and transport of radiation through matter. The most widely used radiation simulation codes are MCNP and Geant4. The simulation of fission production and transport by MCNP has been thoroughly benchmarked. There is an increasing number of users that prefer using Geant4 due to the flexibility of adding features. However, it has been found that Geant4 does not have the proper fission-production cross sections and does not produce the correct fission products. To achieve accurate results for studies in fissionable material applications, Geant4 was modified to correct these inaccuracies and to add new capabilities. The fission model developed by the Lawrence Livermore National Laboratory was integrated into the neutron-fission modeling package. The photofission simulation capability was enabled using the same neutron-fission library under the assumption that nuclei fission in the same way, independent of the excitation source. The modified fission code provides the correct multiplicity of prompt neutrons and gamma rays, and produces delayed gamma rays and neutrons with time and energy dependencies that are consistent with ENDF/B-VII. The delayed neutrons are now directly produced by a custom package that bypasses the fragment cascade model. The modifications were made for U-235, U-238 and Pu-239 isotopes; however, the new framework allows adding new isotopes easily. The SLAC nuclear data library is used for simulation of isotopes with an atomic number above 92 because it is not available in Geant4. Results of the modified Geant4.10.1 package of neutron-fission and photofission for prompt and delayed radiation are compared with ENDFB-VII and with results produced with the original package.

  9. A Short Review of Ablative-Material Response Models and Simulation Tools

    NASA Technical Reports Server (NTRS)

    Lachaud, Jean; Magin, Thierry E.; Cozmuta, Ioana; Mansour, Nagi N.

    2011-01-01

    A review of the governing equations and boundary conditions used to model the response of ablative materials submitted to a high-enthalpy flow is proposed. The heritage of model-development efforts undertaken in the 1960s is extremely clear: the bases of the models used in the community are mathematically equivalent. Most of the material-response codes implement a single model in which the equation parameters may be modified to model different materials or conditions. The level of fidelity of the models implemented in design tools only slightly varies. Research and development codes are generally more advanced but often not as robust. The capabilities of each of these codes are summarized in a color-coded table along with research and development efforts currently in progress.

  10. Application of thin plate splines for accurate regional ionosphere modeling with multi-GNSS data

    NASA Astrophysics Data System (ADS)

    Krypiak-Gregorczyk, Anna; Wielgosz, Pawel; Borkowski, Andrzej

    2016-04-01

    GNSS-derived regional ionosphere models are widely used in both precise positioning, ionosphere and space weather studies. However, their accuracy is often not sufficient to support precise positioning, RTK in particular. In this paper, we presented new approach that uses solely carrier phase multi-GNSS observables and thin plate splines (TPS) for accurate ionospheric TEC modeling. TPS is a closed solution of a variational problem minimizing both the sum of squared second derivatives of a smoothing function and the deviation between data points and this function. This approach is used in UWM-rt1 regional ionosphere model developed at UWM in Olsztyn. The model allows for providing ionospheric TEC maps with high spatial and temporal resolutions - 0.2x0.2 degrees and 2.5 minutes, respectively. For TEC estimation, EPN and EUPOS reference station data is used. The maps are available with delay of 15-60 minutes. In this paper we compare the performance of UWM-rt1 model with IGS global and CODE regional ionosphere maps during ionospheric storm that took place on March 17th, 2015. During this storm, the TEC level over Europe doubled comparing to earlier quiet days. The performance of the UWM-rt1 model was validated by (a) comparison to reference double-differenced ionospheric corrections over selected baselines, and (b) analysis of post-fit residuals to calibrated carrier phase geometry-free observational arcs at selected test stations. The results show a very good performance of UWM-rt1 model. The obtained post-fit residuals in case of UWM maps are lower by one order of magnitude comparing to IGS maps. The accuracy of UWM-rt1 -derived TEC maps is estimated at 0.5 TECU. This may be directly translated to the user positioning domain.

  11. Thermal Ablation Modeling for Silicate Materials

    NASA Technical Reports Server (NTRS)

    Chen, Yih-Kanq

    2016-01-01

    A general thermal ablation model for silicates is proposed. The model includes the mass losses through the balance between evaporation and condensation, and through the moving molten layer driven by surface shear force and pressure gradient. This model can be applied in the ablation simulation of the meteoroid and the glassy ablator for spacecraft Thermal Protection Systems. Time-dependent axisymmetric computations are performed by coupling the fluid dynamics code, Data-Parallel Line Relaxation program, with the material response code, Two-dimensional Implicit Thermal Ablation simulation program, to predict the mass lost rates and shape change. The predicted mass loss rates will be compared with available data for model validation, and parametric studies will also be performed for meteoroid earth entry conditions.

  12. Severe accident modeling of a PWR core with different cladding materials

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

    Johnson, S. C.; Henry, R. E.; Paik, C. Y.

    2012-07-01

    The MAAP v.4 software has been used to model two severe accident scenarios in nuclear power reactors with three different materials as fuel cladding. The TMI-2 severe accident was modeled with Zircaloy-2 and SiC as clad material and a SBO accident in a Zion-like, 4-loop, Westinghouse PWR was modeled with Zircaloy-2, SiC, and 304 stainless steel as clad material. TMI-2 modeling results indicate that lower peak core temperatures, less H 2 (g) produced, and a smaller mass of molten material would result if SiC was substituted for Zircaloy-2 as cladding. SBO modeling results indicate that the calculated time to RCSmore » rupture would increase by approximately 20 minutes if SiC was substituted for Zircaloy-2. Additionally, when an extended SBO accident (RCS creep rupture failure disabled) was modeled, significantly lower peak core temperatures, less H 2 (g) produced, and a smaller mass of molten material would be generated by substituting SiC for Zircaloy-2 or stainless steel cladding. Because the rate of SiC oxidation reaction with elevated temperature H{sub 2}O (g) was set to 0 for this work, these results should be considered preliminary. However, the benefits of SiC as a more accident tolerant clad material have been shown and additional investigation of SiC as an LWR core material are warranted, specifically investigations of the oxidation kinetics of SiC in H{sub 2}O (g) over the range of temperatures and pressures relevant to severe accidents in LWR 's. (authors)« less

  13. First-Principles Integrated Adsorption Modeling for Selective Capture of Uranium from Seawater by Polyamidoxime Sorbent Materials.

    PubMed

    Ladshaw, Austin P; Ivanov, Alexander S; Das, Sadananda; Bryantsev, Vyacheslav S; Tsouris, Costas; Yiacoumi, Sotira

    2018-04-18

    Nuclear power is a relatively carbon-free energy source that has the capacity to be utilized today in an effort to stem the tides of global warming. The growing demand for nuclear energy, however, could put significant strain on our uranium ore resources, and the mining activities utilized to extract that ore can leave behind long-term environmental damage. A potential solution to enhance the supply of uranium fuel is to recover uranium from seawater using amidoximated adsorbent fibers. This technology has been studied for decades but is currently plagued by the material's relatively poor selectivity of uranium over its main competitor vanadium. In this work, we investigate the binding schemes between uranium, vanadium, and the amidoxime functional groups on the adsorbent surface. Using quantum chemical methods, binding strengths are approximated for a set of complexation reactions between uranium and vanadium with amidoxime functionalities. Those approximations are then coupled with a comprehensive aqueous adsorption model developed in this work to simulate the adsorption of uranium and vanadium under laboratory conditions. Experimental adsorption studies with uranium and vanadium over a wide pH range are performed, and the data collected are compared against simulation results to validate the model. It was found that coupling ab initio calculations with process level adsorption modeling provides accurate predictions of the adsorption capacity and selectivity of the sorbent materials. Furthermore, this work demonstrates that this multiscale modeling paradigm could be utilized to aid in the selection of superior ligands or ligand compositions for the selective capture of metal ions. Therefore, this first-principles integrated modeling approach opens the door to the in silico design of next-generation adsorbents with potentially superior efficiency and selectivity for uranium over vanadium in seawater.

  14. How effective are traditional methods of compositional analysis in providing an accurate material balance for a range of softwood derived residues?

    PubMed Central

    2013-01-01

    Background Forest residues represent an abundant and sustainable source of biomass which could be used as a biorefinery feedstock. Due to the heterogeneity of forest residues, such as hog fuel and bark, one of the expected challenges is to obtain an accurate material balance of these feedstocks. Current compositional analytical methods have been standardised for more homogenous feedstocks such as white wood and agricultural residues. The described work assessed the accuracy of existing and modified methods on a variety of forest residues both before and after a typical pretreatment process. Results When “traditional” pulp and paper methods were used, the total amount of material that could be quantified in each of the six softwood-derived residues ranged from 88% to 96%. It was apparent that the extractives present in the substrate were most influential in limiting the accuracy of a more representative material balance. This was particularly evident when trying to determine the lignin content, due to the incomplete removal of the extractives, even after a two stage water-ethanol extraction. Residual extractives likely precipitated with the acid insoluble lignin during analysis, contributing to an overestimation of the lignin content. Despite the minor dissolution of hemicellulosic sugars, extraction with mild alkali removed most of the extractives from the bark and improved the raw material mass closure to 95% in comparison to the 88% value obtained after water-ethanol extraction. After pretreatment, the extent of extractive removal and their reaction/precipitation with lignin was heavily dependent on the pretreatment conditions used. The selective removal of extractives and their quantification after a pretreatment proved to be even more challenging. Regardless of the amount of extractives that were originally present, the analytical methods could be refined to provide reproducible quantification of the carbohydrates present in both the starting material and

  15. Quantitative property-structural relation modeling on polymeric dielectric materials

    NASA Astrophysics Data System (ADS)

    Wu, Ke

    Nowadays, polymeric materials have attracted more and more attention in dielectric applications. But searching for a material with desired properties is still largely based on trial and error. To facilitate the development of new polymeric materials, heuristic models built using the Quantitative Structure Property Relationships (QSPR) techniques can provide reliable "working solutions". In this thesis, the application of QSPR on polymeric materials is studied from two angles: descriptors and algorithms. A novel set of descriptors, called infinite chain descriptors (ICD), are developed to encode the chemical features of pure polymers. ICD is designed to eliminate the uncertainty of polymer conformations and inconsistency of molecular representation of polymers. Models for the dielectric constant, band gap, dielectric loss tangent and glass transition temperatures of organic polymers are built with high prediction accuracy. Two new algorithms, the physics-enlightened learning method (PELM) and multi-mechanism detection, are designed to deal with two typical challenges in material QSPR. PELM is a meta-algorithm that utilizes the classic physical theory as guidance to construct the candidate learning function. It shows better out-of-domain prediction accuracy compared to the classic machine learning algorithm (support vector machine). Multi-mechanism detection is built based on a cluster-weighted mixing model similar to a Gaussian mixture model. The idea is to separate the data into subsets where each subset can be modeled by a much simpler model. The case study on glass transition temperature shows that this method can provide better overall prediction accuracy even though less data is available for each subset model. In addition, the techniques developed in this work are also applied to polymer nanocomposites (PNC). PNC are new materials with outstanding dielectric properties. As a key factor in determining the dispersion state of nanoparticles in the polymer matrix

  16. 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.

  17. Development of anatomically and dielectrically accurate breast phantoms for microwave imaging applications

    NASA Astrophysics Data System (ADS)

    O'Halloran, M.; Lohfeld, S.; Ruvio, G.; Browne, J.; Krewer, F.; Ribeiro, C. O.; Inacio Pita, V. C.; Conceicao, R. C.; Jones, E.; Glavin, M.

    2014-05-01

    Breast cancer is one of the most common cancers in women. In the United States alone, it accounts for 31% of new cancer cases, and is second only to lung cancer as the leading cause of deaths in American women. More than 184,000 new cases of breast cancer are diagnosed each year resulting in approximately 41,000 deaths. Early detection and intervention is one of the most significant factors in improving the survival rates and quality of life experienced by breast cancer sufferers, since this is the time when treatment is most effective. One of the most promising breast imaging modalities is microwave imaging. The physical basis of active microwave imaging is the dielectric contrast between normal and malignant breast tissue that exists at microwave frequencies. The dielectric contrast is mainly due to the increased water content present in the cancerous tissue. Microwave imaging is non-ionizing, does not require breast compression, is less invasive than X-ray mammography, and is potentially low cost. While several prototype microwave breast imaging systems are currently in various stages of development, the design and fabrication of anatomically and dielectrically representative breast phantoms to evaluate these systems is often problematic. While some existing phantoms are composed of dielectrically representative materials, they rarely accurately represent the shape and size of a typical breast. Conversely, several phantoms have been developed to accurately model the shape of the human breast, but have inappropriate dielectric properties. This study will brie y review existing phantoms before describing the development of a more accurate and practical breast phantom for the evaluation of microwave breast imaging systems.

  18. A Simple Ballistic Material Model for Soda-Lime Glass

    DTIC Science & Technology

    2009-01-01

    Author’s personal copy A simple ballistic material model for soda-lime glass M. Grujicic a,*, B. Pandurangan a, N. Coutris a, B.A. Cheeseman b, C...Transparent armor Material modeling Ballistic performance Soda-lime glass a b s t r a c t Various open-literature experimental findings pertaining...notwithstanding any other provision of law, no person shall be subject to a penalty for failing to comply with a collection of information if it does not

  19. A Biomechanical Model of the Scapulothoracic Joint to Accurately Capture Scapular Kinematics during Shoulder Movements

    PubMed Central

    Seth, Ajay; Matias, Ricardo; Veloso, António P.; Delp, Scott L.

    2016-01-01

    The complexity of shoulder mechanics combined with the movement of skin relative to the scapula makes it difficult to measure shoulder kinematics with sufficient accuracy to distinguish between symptomatic and asymptomatic individuals. Multibody skeletal models can improve motion capture accuracy by reducing the space of possible joint movements, and models are used widely to improve measurement of lower limb kinematics. In this study, we developed a rigid-body model of a scapulothoracic joint to describe the kinematics of the scapula relative to the thorax. This model describes scapular kinematics with four degrees of freedom: 1) elevation and 2) abduction of the scapula on an ellipsoidal thoracic surface, 3) upward rotation of the scapula normal to the thoracic surface, and 4) internal rotation of the scapula to lift the medial border of the scapula off the surface of the thorax. The surface dimensions and joint axes can be customized to match an individual’s anthropometry. We compared the model to “gold standard” bone-pin kinematics collected during three shoulder tasks and found modeled scapular kinematics to be accurate to within 2mm root-mean-squared error for individual bone-pin markers across all markers and movement tasks. As an additional test, we added random and systematic noise to the bone-pin marker data and found that the model reduced kinematic variability due to noise by 65% compared to Euler angles computed without the model. Our scapulothoracic joint model can be used for inverse and forward dynamics analyses and to compute joint reaction loads. The computational performance of the scapulothoracic joint model is well suited for real-time applications; it is freely available for use with OpenSim 3.2, and is customizable and usable with other OpenSim models. PMID:26734761

  20. A Biomechanical Model of the Scapulothoracic Joint to Accurately Capture Scapular Kinematics during Shoulder Movements.

    PubMed

    Seth, Ajay; Matias, Ricardo; Veloso, António P; Delp, Scott L

    2016-01-01

    The complexity of shoulder mechanics combined with the movement of skin relative to the scapula makes it difficult to measure shoulder kinematics with sufficient accuracy to distinguish between symptomatic and asymptomatic individuals. Multibody skeletal models can improve motion capture accuracy by reducing the space of possible joint movements, and models are used widely to improve measurement of lower limb kinematics. In this study, we developed a rigid-body model of a scapulothoracic joint to describe the kinematics of the scapula relative to the thorax. This model describes scapular kinematics with four degrees of freedom: 1) elevation and 2) abduction of the scapula on an ellipsoidal thoracic surface, 3) upward rotation of the scapula normal to the thoracic surface, and 4) internal rotation of the scapula to lift the medial border of the scapula off the surface of the thorax. The surface dimensions and joint axes can be customized to match an individual's anthropometry. We compared the model to "gold standard" bone-pin kinematics collected during three shoulder tasks and found modeled scapular kinematics to be accurate to within 2 mm root-mean-squared error for individual bone-pin markers across all markers and movement tasks. As an additional test, we added random and systematic noise to the bone-pin marker data and found that the model reduced kinematic variability due to noise by 65% compared to Euler angles computed without the model. Our scapulothoracic joint model can be used for inverse and forward dynamics analyses and to compute joint reaction loads. The computational performance of the scapulothoracic joint model is well suited for real-time applications; it is freely available for use with OpenSim 3.2, and is customizable and usable with other OpenSim models.

  1. Antenna modeling considerations for accurate SAR calculations in human phantoms in close proximity to GSM cellular base station antennas.

    PubMed

    van Wyk, Marnus J; Bingle, Marianne; Meyer, Frans J C

    2005-09-01

    International bodies such as International Commission on Non-Ionizing Radiation Protection (ICNIRP) and the Institute for Electrical and Electronic Engineering (IEEE) make provision for human exposure assessment based on SAR calculations (or measurements) and basic restrictions. In the case of base station exposure this is mostly applicable to occupational exposure scenarios in the very near field of these antennas where the conservative reference level criteria could be unnecessarily restrictive. This study presents a variety of critical aspects that need to be considered when calculating SAR in a human body close to a mobile phone base station antenna. A hybrid FEM/MoM technique is proposed as a suitable numerical method to obtain accurate results. The verification of the FEM/MoM implementation has been presented in a previous publication; the focus of this study is an investigation into the detail that must be included in a numerical model of the antenna, to accurately represent the real-world scenario. This is accomplished by comparing numerical results to measurements for a generic GSM base station antenna and appropriate, representative canonical and human phantoms. The results show that it is critical to take the disturbance effect of the human phantom (a large conductive body) on the base station antenna into account when the antenna-phantom spacing is less than 300 mm. For these small spacings, the antenna structure must be modeled in detail. The conclusion is that it is feasible to calculate, using the proposed techniques and methodology, accurate occupational compliance zones around base station antennas based on a SAR profile and basic restriction guidelines. (c) 2005 Wiley-Liss, Inc.

  2. Optimization-Based Inverse Identification of the Parameters of a Concrete Cap Material Model

    NASA Astrophysics Data System (ADS)

    Král, Petr; Hokeš, Filip; Hušek, Martin; Kala, Jiří; Hradil, Petr

    2017-10-01

    Issues concerning the advanced numerical analysis of concrete building structures in sophisticated computing systems currently require the involvement of nonlinear mechanics tools. The efforts to design safer, more durable and mainly more economically efficient concrete structures are supported via the use of advanced nonlinear concrete material models and the geometrically nonlinear approach. The application of nonlinear mechanics tools undoubtedly presents another step towards the approximation of the real behaviour of concrete building structures within the framework of computer numerical simulations. However, the success rate of this application depends on having a perfect understanding of the behaviour of the concrete material models used and having a perfect understanding of the used material model parameters meaning. The effective application of nonlinear concrete material models within computer simulations often becomes very problematic because these material models very often contain parameters (material constants) whose values are difficult to obtain. However, getting of the correct values of material parameters is very important to ensure proper function of a concrete material model used. Today, one possibility, which permits successful solution of the mentioned problem, is the use of optimization algorithms for the purpose of the optimization-based inverse material parameter identification. Parameter identification goes hand in hand with experimental investigation while it trying to find parameter values of the used material model so that the resulting data obtained from the computer simulation will best approximate the experimental data. This paper is focused on the optimization-based inverse identification of the parameters of a concrete cap material model which is known under the name the Continuous Surface Cap Model. Within this paper, material parameters of the model are identified on the basis of interaction between nonlinear computer simulations

  3. Multi-Material Closure Model for High-Order Finite Element Lagrangian Hydrodynamics

    DOE PAGES

    Dobrev, V. A.; Kolev, T. V.; Rieben, R. N.; ...

    2016-04-27

    We present a new closure model for single fluid, multi-material Lagrangian hydrodynamics and its application to high-order finite element discretizations of these equations [1]. The model is general with respect to the number of materials, dimension and space and time discretizations. Knowledge about exact material interfaces is not required. Material indicator functions are evolved by a closure computation at each quadrature point of mixed cells, which can be viewed as a high-order variational generalization of the method of Tipton [2]. This computation is defined by the notion of partial non-instantaneous pressure equilibration, while the full pressure equilibration is achieved bymore » both the closure model and the hydrodynamic motion. Exchange of internal energy between materials is derived through entropy considerations, that is, every material produces positive entropy, and the total entropy production is maximized in compression and minimized in expansion. Results are presented for standard one-dimensional two-material problems, followed by two-dimensional and three-dimensional multi-material high-velocity impact arbitrary Lagrangian–Eulerian calculations. Published 2016. This article is a U.S. Government work and is in the public domain in the USA.« less

  4. Multi-Material Closure Model for High-Order Finite Element Lagrangian Hydrodynamics

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

    Dobrev, V. A.; Kolev, T. V.; Rieben, R. N.

    We present a new closure model for single fluid, multi-material Lagrangian hydrodynamics and its application to high-order finite element discretizations of these equations [1]. The model is general with respect to the number of materials, dimension and space and time discretizations. Knowledge about exact material interfaces is not required. Material indicator functions are evolved by a closure computation at each quadrature point of mixed cells, which can be viewed as a high-order variational generalization of the method of Tipton [2]. This computation is defined by the notion of partial non-instantaneous pressure equilibration, while the full pressure equilibration is achieved bymore » both the closure model and the hydrodynamic motion. Exchange of internal energy between materials is derived through entropy considerations, that is, every material produces positive entropy, and the total entropy production is maximized in compression and minimized in expansion. Results are presented for standard one-dimensional two-material problems, followed by two-dimensional and three-dimensional multi-material high-velocity impact arbitrary Lagrangian–Eulerian calculations. Published 2016. This article is a U.S. Government work and is in the public domain in the USA.« less

  5. Microscale Modeling of Porous Thermal Protection System Materials

    NASA Astrophysics Data System (ADS)

    Stern, Eric C.

    Ablative thermal protection system (TPS) materials play a vital role in the design of entry vehicles. Most simulation tools for ablative TPS in use today take a macroscopic approach to modeling, which involves heavy empiricism. Recent work has suggested improving the fidelity of the simulations by taking a multi-scale approach to the physics of ablation. In this work, a new approach for modeling ablative TPS at the microscale is proposed, and its feasibility and utility is assessed. This approach uses the Direct Simulation Monte Carlo (DSMC) method to simulate the gas flow through the microstructure, as well as the gas-surface interaction. Application of the DSMC method to this problem allows the gas phase dynamics---which are often rarefied---to be modeled to a high degree of fidelity. Furthermore this method allows for sophisticated gas-surface interaction models to be implemented. In order to test this approach for realistic materials, a method for generating artificial microstructures which emulate those found in spacecraft TPS is developed. Additionally, a novel approach for allowing the surface to move under the influence of chemical reactions at the surface is developed. This approach is shown to be efficient and robust for performing coupled simulation of the oxidation of carbon fibers. The microscale modeling approach is first applied to simulating the steady flow of gas through the porous medium. Predictions of Darcy permeability for an idealized microstructure agree with empirical correlations from the literature, as well as with predictions from computational fluid dynamics (CFD) when the continuum assumption is valid. Expected departures are observed for conditions at which the continuum assumption no longer holds. Comparisons of simulations using a fabricated microstructure to experimental data for a real spacecraft TPS material show good agreement when similar microstructural parameters are used to build the geometry. The approach is then applied to

  6. Using the split Hopkinson pressure bar to validate material models.

    PubMed

    Church, Philip; Cornish, Rory; Cullis, Ian; Gould, Peter; Lewtas, Ian

    2014-08-28

    This paper gives a discussion of the use of the split-Hopkinson bar with particular reference to the requirements of materials modelling at QinetiQ. This is to deploy validated material models for numerical simulations that are physically based and have as little characterization overhead as possible. In order to have confidence that the models have a wide range of applicability, this means, at most, characterizing the models at low rate and then validating them at high rate. The split Hopkinson pressure bar (SHPB) is ideal for this purpose. It is also a very useful tool for analysing material behaviour under non-shock wave loading. This means understanding the output of the test and developing techniques for reliable comparison of simulations with SHPB data. For materials other than metals comparison with an output stress v strain curve is not sufficient as the assumptions built into the classical analysis are generally violated. The method described in this paper compares the simulations with as much validation data as can be derived from deployed instrumentation including the raw strain gauge data on the input and output bars, which avoids any assumptions about stress equilibrium. One has to take into account Pochhammer-Chree oscillations and their effect on the specimen and recognize that this is itself also a valuable validation test of the material model. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

  7. Modeling and validation of spectral BRDF on material surface of space target

    NASA Astrophysics Data System (ADS)

    Hou, Qingyu; Zhi, Xiyang; Zhang, Huili; Zhang, Wei

    2014-11-01

    The modeling and the validation methods of the spectral BRDF on the material surface of space target were presented. First, the microscopic characteristics of the space targets' material surface were analyzed based on fiber-optic spectrometer using to measure the direction reflectivity of the typical materials surface. To determine the material surface of space target is isotropic, atomic force microscopy was used to measure the material surface structure of space target and obtain Gaussian distribution model of microscopic surface element height. Then, the spectral BRDF model based on that the characteristics of the material surface were isotropic and the surface micro-facet with the Gaussian distribution which we obtained was constructed. The model characterizes smooth and rough surface well for describing the material surface of the space target appropriately. Finally, a spectral BRDF measurement platform in a laboratory was set up, which contains tungsten halogen lamp lighting system, fiber optic spectrometer detection system and measuring mechanical systems with controlling the entire experimental measurement and collecting measurement data by computers automatically. Yellow thermal control material and solar cell were measured with the spectral BRDF, which showed the relationship between the reflection angle and BRDF values at three wavelengths in 380nm, 550nm, 780nm, and the difference between theoretical model values and the measured data was evaluated by relative RMS error. Data analysis shows that the relative RMS error is less than 6%, which verified the correctness of the spectral BRDF model.

  8. 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.

  9. Diffusion in energy materials: Governing dynamics from atomistic modelling

    NASA Astrophysics Data System (ADS)

    Parfitt, D.; Kordatos, A.; Filippatos, P. P.; Chroneos, A.

    2017-09-01

    Understanding diffusion in energy materials is critical to optimising the performance of solid oxide fuel cells (SOFCs) and batteries both of which are of great technological interest as they offer high efficiency for cleaner energy conversion and storage. In the present review, we highlight the insights offered by atomistic modelling of the ionic diffusion mechanisms in SOFCs and batteries and how the growing predictive capability of high-throughput modelling, together with our new ability to control compositions and microstructures, will produce advanced materials that are designed rather than chosen for a given application. The first part of the review focuses on the oxygen diffusion mechanisms in cathode and electrolyte materials for SOFCs and in particular, doped ceria and perovskite-related phases with anisotropic structures. The second part focuses on disordered oxides and two-dimensional materials as these are very promising systems for battery applications.

  10. Nonconvex Model of Material Growth: Mathematical Theory

    NASA Astrophysics Data System (ADS)

    Ganghoffer, J. F.; Plotnikov, P. I.; Sokolowski, J.

    2018-06-01

    The model of volumetric material growth is introduced in the framework of finite elasticity. The new results obtained for the model are presented with complete proofs. The state variables include the deformations, temperature and the growth factor matrix function. The existence of global in time solutions for the quasistatic deformations boundary value problem coupled with the energy balance and the evolution of the growth factor is shown. The mathematical results can be applied to a wide class of growth models in mechanics and biology.

  11. A review of predictive nonlinear theories for multiscale modeling of heterogeneous materials

    NASA Astrophysics Data System (ADS)

    Matouš, Karel; Geers, Marc G. D.; Kouznetsova, Varvara G.; Gillman, Andrew

    2017-02-01

    Since the beginning of the industrial age, material performance and design have been in the midst of innovation of many disruptive technologies. Today's electronics, space, medical, transportation, and other industries are enriched by development, design and deployment of composite, heterogeneous and multifunctional materials. As a result, materials innovation is now considerably outpaced by other aspects from component design to product cycle. In this article, we review predictive nonlinear theories for multiscale modeling of heterogeneous materials. Deeper attention is given to multiscale modeling in space and to computational homogenization in addressing challenging materials science questions. Moreover, we discuss a state-of-the-art platform in predictive image-based, multiscale modeling with co-designed simulations and experiments that executes on the world's largest supercomputers. Such a modeling framework consists of experimental tools, computational methods, and digital data strategies. Once fully completed, this collaborative and interdisciplinary framework can be the basis of Virtual Materials Testing standards and aids in the development of new material formulations. Moreover, it will decrease the time to market of innovative products.

  12. A review of predictive nonlinear theories for multiscale modeling of heterogeneous materials

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

    Matouš, Karel, E-mail: kmatous@nd.edu; Geers, Marc G.D.; Kouznetsova, Varvara G.

    2017-02-01

    Since the beginning of the industrial age, material performance and design have been in the midst of innovation of many disruptive technologies. Today's electronics, space, medical, transportation, and other industries are enriched by development, design and deployment of composite, heterogeneous and multifunctional materials. As a result, materials innovation is now considerably outpaced by other aspects from component design to product cycle. In this article, we review predictive nonlinear theories for multiscale modeling of heterogeneous materials. Deeper attention is given to multiscale modeling in space and to computational homogenization in addressing challenging materials science questions. Moreover, we discuss a state-of-the-art platformmore » in predictive image-based, multiscale modeling with co-designed simulations and experiments that executes on the world's largest supercomputers. Such a modeling framework consists of experimental tools, computational methods, and digital data strategies. Once fully completed, this collaborative and interdisciplinary framework can be the basis of Virtual Materials Testing standards and aids in the development of new material formulations. Moreover, it will decrease the time to market of innovative products.« less

  13. Structural Acoustic Physics Based Modeling of Curved Composite Shells

    DTIC Science & Technology

    2017-09-19

    Results show that the finite element computational models accurately match analytical calculations, and that the composite material studied in this...products. 15. SUBJECT TERMS Finite Element Analysis, Structural Acoustics, Fiber-Reinforced Composites, Physics-Based Modeling 16. SECURITY...2 4 FINITE ELEMENT MODEL DESCRIPTION

  14. Funnel metadynamics as accurate binding free-energy method

    PubMed Central

    Limongelli, Vittorio; Bonomi, Massimiliano; Parrinello, Michele

    2013-01-01

    A detailed description of the events ruling ligand/protein interaction and an accurate estimation of the drug affinity to its target is of great help in speeding drug discovery strategies. We have developed a metadynamics-based approach, named funnel metadynamics, that allows the ligand to enhance the sampling of the target binding sites and its solvated states. This method leads to an efficient characterization of the binding free-energy surface and an accurate calculation of the absolute protein–ligand binding free energy. We illustrate our protocol in two systems, benzamidine/trypsin and SC-558/cyclooxygenase 2. In both cases, the X-ray conformation has been found as the lowest free-energy pose, and the computed protein–ligand binding free energy in good agreement with experiments. Furthermore, funnel metadynamics unveils important information about the binding process, such as the presence of alternative binding modes and the role of waters. The results achieved at an affordable computational cost make funnel metadynamics a valuable method for drug discovery and for dealing with a variety of problems in chemistry, physics, and material science. PMID:23553839

  15. Discrete Model for the Structure and Strength of Cementitious Materials

    NASA Astrophysics Data System (ADS)

    Balopoulos, Victor D.; Archontas, Nikolaos; Pantazopoulou, Stavroula J.

    2017-12-01

    Cementitious materials are characterized by brittle behavior in direct tension and by transverse dilatation (due to microcracking) under compression. Microcracking causes increasingly larger transverse strains and a phenomenological Poisson's ratio that gradually increases to about ν =0.5 and beyond, at the limit point in compression. This behavior is due to the underlying structure of cementitious pastes which is simulated here with a discrete physical model. The computational model is generic, assembled from a statistically generated, continuous network of flaky dendrites consisting of cement hydrates that emanate from partially hydrated cement grains. In the actual amorphous material, the dendrites constitute the solid phase of the cement gel and interconnect to provide the strength and stiffness against load. The idealized dendrite solid is loaded in compression and tension to compute values for strength and Poisson's effects. Parametric studies are conducted, to calibrate the statistical parameters of the discrete model with the physical and mechanical characteristics of the material, so that the familiar experimental trends may be reproduced. The model provides a framework for the study of the mechanical behavior of the material under various states of stress and strain and can be used to model the effects of additives (e.g., fibers) that may be explicitly simulated in the discrete structure.

  16. Test model designs for advanced refractory ceramic materials

    NASA Technical Reports Server (NTRS)

    Tran, Huy Kim

    1993-01-01

    The next generation of space vehicles will be subjected to severe aerothermal loads and will require an improved thermal protection system (TPS) and other advanced vehicle components. In order to ensure the satisfactory performance system (TPS) and other advanced vehicle materials and components, testing is to be performed in environments similar to space flight. The design and fabrication of the test models should be fairly simple but still accomplish test objectives. In the Advanced Refractory Ceramic Materials test series, the models and model holders will need to withstand the required heat fluxes of 340 to 817 W/sq cm or surface temperatures in the range of 2700 K to 3000 K. The model holders should provide one dimensional (1-D) heat transfer to the samples and the appropriate flow field without compromising the primary test objectives. The optical properties such as the effective emissivity, catalytic efficiency coefficients, thermal properties, and mass loss measurements are also taken into consideration in the design process. Therefore, it is the intent of this paper to demonstrate the design schemes for different models and model holders that would accommodate these test requirements and ensure the safe operation in a typical arc jet facility.

  17. A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina

    PubMed Central

    Maturana, Matias I.; Apollo, Nicholas V.; Hadjinicolaou, Alex E.; Garrett, David J.; Cloherty, Shaun L.; Kameneva, Tatiana; Grayden, David B.; Ibbotson, Michael R.; Meffin, Hamish

    2016-01-01

    Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants). Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time) despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs) stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron’s electrical receptive field (ERF), i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy. PMID:27035143

  18. Finite Element Modeling of the Thermographic Inspection for Composite Materials

    NASA Technical Reports Server (NTRS)

    Bucinell, Ronald B.

    1996-01-01

    The performance of composite materials is dependent on the constituent materials selected, material structural geometry, and the fabrication process. Flaws can form in composite materials as a result of the fabrication process, handling in the manufacturing environment, and exposure in the service environment to anomalous activity. Often these flaws show no indication on the surface of the material while having the potential of substantially degrading the integrity of the composite structure. For this reason it is important to have available inspection techniques that can reliably detect sub-surface defects such as inter-ply disbonds, inter-ply cracks, porosity, and density changes caused by variations in fiber volume content. Many non-destructive evaluation techniques (NDE) are capable of detecting sub-surface flaws in composite materials. These include shearography, video image correlation, ultrasonic, acoustic emissions, and X-ray. The difficulty with most of these techniques is that they are time consuming and often difficult to apply to full scale structures. An NDE technique that appears to have the capability to quickly and easily detect flaws in composite structure is thermography. This technique uses heat to detect flaws. Heat is applied to the surface of a structure with the use of a heat lamp or heat gun. A thermographic camera is then pointed at the surface and records the surface temperature as the composite structure cools. Flaws in the material will cause the thermal-mechanical material response to change. Thus, the surface over an area where a flaw is present will cool differently than regions where flaws do not exist. This paper discusses the effort made to thermo-mechanically model the thermography process. First the material properties and physical parameters used in the model will be explained. This will be followed by a detailed discussion of the finite element model used. Finally, the result of the model will be summarized along with

  19. Models and materials for generalized Kitaev magnetism

    NASA Astrophysics Data System (ADS)

    Winter, Stephen M.; Tsirlin, Alexander A.; Daghofer, Maria; van den Brink, Jeroen; Singh, Yogesh; Gegenwart, Philipp; Valentí, Roser

    2017-12-01

    The exactly solvable Kitaev model on the honeycomb lattice has recently received enormous attention linked to the hope of achieving novel spin-liquid states with fractionalized Majorana-like excitations. In this review, we analyze the mechanism proposed by Jackeli and Khaliullin to identify Kitaev materials based on spin-orbital dependent bond interactions and provide a comprehensive overview of its implications in real materials. We set the focus on experimental results and current theoretical understanding of planar honeycomb systems (Na2IrO3, α-Li2IrO3, and α-RuCl3), three-dimensional Kitaev materials (β- and γ-Li2IrO3), and other potential candidates, completing the review with the list of open questions awaiting new insights.

  20. Modeling and simulation framework for dynamic strain localization in elasto-viscoplastic metallic materials subject to large deformations

    DOE PAGES

    Mourad, Hashem Mourad; Bronkhorst, Curt Allan; Livescu, Veronica; ...

    2016-09-23

    This study describes a theoretical and computational framework for the treatment of adiabatic shear band formation in rate-sensitive polycrystalline metallic materials. From a computational perspective, accurate representation of strain localization behavior has been a long-standing challenge. In addition, the underlying physical mechanisms leading to the localization of plastic deformation are still not fully understood. The proposed framework is built around an enhanced-strain finite element formulation, designed to alleviate numerical pathologies known to arise in localization problems, by allowing a localization band of given finite width (weak discontinuity) to be embedded within individual elements. The mechanical threshold strength (MTS) model ismore » used to represent the temperature and strain rate-dependent viscoplastic response of the material. This classical flow stress model employs an internal state variable to quantify the effect of dislocation structure evolution (work hardening and recovery). In light of growing evidence suggesting that the softening effect of dynamic recrystallization may play a significant role, alongside thermal softening, in the process of shear band formation and growth, a simple dynamic recrystallization model is proposed and cast within the context of the MTS model with the aid of the aforementioned internal state variable. An initiation criterion for shear localization in rate and temperature-sensitive materials is introduced and used in the present context of high-rate loading, where material rate-dependence is pronounced and substantial temperature increases are achieved due to the dissipative nature of viscoplastic processes. In addition, explicit time integration is adopted to facilitate treatment of the dynamic problems under consideration, where strain rates in excess of 10 4 s –1 are typically attained. Two series of experiments are conducted on AISI 316L stainless steel, employing the commonly used top

  1. Development of a New Model for Accurate Prediction of Cloud Water Deposition on Vegetation

    NASA Astrophysics Data System (ADS)

    Katata, G.; Nagai, H.; Wrzesinsky, T.; Klemm, O.; Eugster, W.; Burkard, R.

    2006-12-01

    Scarcity of water resources in arid and semi-arid areas is of great concern in the light of population growth and food shortages. Several experiments focusing on cloud (fog) water deposition on the land surface suggest that cloud water plays an important role in water resource in such regions. A one-dimensional vegetation model including the process of cloud water deposition on vegetation has been developed to better predict cloud water deposition on the vegetation. New schemes to calculate capture efficiency of leaf, cloud droplet size distribution, and gravitational flux of cloud water were incorporated in the model. Model calculations were compared with the data acquired at the Norway spruce forest at the Waldstein site, Germany. High performance of the model was confirmed by comparisons of calculated net radiation, sensible and latent heat, and cloud water fluxes over the forest with measurements. The present model provided a better prediction of measured turbulent and gravitational fluxes of cloud water over the canopy than the Lovett model, which is a commonly used cloud water deposition model. Detailed calculations of evapotranspiration and of turbulent exchange of heat and water vapor within the canopy and the modifications are necessary for accurate prediction of cloud water deposition. Numerical experiments to examine the dependence of cloud water deposition on the vegetation species (coniferous and broad-leaved trees, flat and cylindrical grasses) and structures (Leaf Area Index (LAI) and canopy height) are performed using the presented model. The results indicate that the differences of leaf shape and size have a large impact on cloud water deposition. Cloud water deposition also varies with the growth of vegetation and seasonal change of LAI. We found that the coniferous trees whose height and LAI are 24 m and 2.0 m2m-2, respectively, produce the largest amount of cloud water deposition in all combinations of vegetation species and structures in the

  2. Estimating Gravity Biases with Wavelets in Support of a 1-cm Accurate Geoid Model

    NASA Astrophysics Data System (ADS)

    Ahlgren, K.; Li, X.

    2017-12-01

    Systematic errors that reside in surface gravity datasets are one of the major hurdles in constructing a high-accuracy geoid model at high resolutions. The National Oceanic and Atmospheric Administration's (NOAA) National Geodetic Survey (NGS) has an extensive historical surface gravity dataset consisting of approximately 10 million gravity points that are known to have systematic biases at the mGal level (Saleh et al. 2013). As most relevant metadata is absent, estimating and removing these errors to be consistent with a global geopotential model and airborne data in the corresponding wavelength is quite a difficult endeavor. However, this is crucial to support a 1-cm accurate geoid model for the United States. With recently available independent gravity information from GRACE/GOCE and airborne gravity from the NGS Gravity for the Redefinition of the American Vertical Datum (GRAV-D) project, several different methods of bias estimation are investigated which utilize radial basis functions and wavelet decomposition. We estimate a surface gravity value by incorporating a satellite gravity model, airborne gravity data, and forward-modeled topography at wavelet levels according to each dataset's spatial wavelength. Considering the estimated gravity values over an entire gravity survey, an estimate of the bias and/or correction for the entire survey can be found and applied. In order to assess the accuracy of each bias estimation method, two techniques are used. First, each bias estimation method is used to predict the bias for two high-quality (unbiased and high accuracy) geoid slope validation surveys (GSVS) (Smith et al. 2013 & Wang et al. 2017). Since these surveys are unbiased, the various bias estimation methods should reflect that and provide an absolute accuracy metric for each of the bias estimation methods. Secondly, the corrected gravity datasets from each of the bias estimation methods are used to build a geoid model. The accuracy of each geoid model

  3. The use of supercomputer modelling of high-temperature failure in pipe weldments to optimize weld and heat affected zone materials property selection

    NASA Astrophysics Data System (ADS)

    Wang, Z. P.; Hayhurst, D. R.

    1994-07-01

    The creep deformation and damage evolution in a pipe weldment has been modeled by using the finite-element continuum damage mechanics (CDM) method. The finite-element CDM computer program DAMAGE XX has been adapted to run with increased speed on a Cray XMP/416 supercomputer. Run times are sufficiently short (20 min) to permit many parametric studies to be carried out on vessel lifetimes for different weld and heat affected zone (HAZ) materials. Finite-element mesh sensitivity was studied first in order to select a mesh capable of correctly predicting experimentally observed results using at least possible computer time. A study was then made of the effect on the lifetime of a butt welded vessel of each of the commomly measured material parameters for the weld and HAZ materials. Forty different ferritic steel welded vessels were analyzed for a constant internal pressure of 45.5 MPa at a temperature of 565 C; each vessel having the same parent pipe material but different weld and HAZ materials. A lifetime improvement has been demonstrated of 30% over that obtained for the initial materials property data. A methodology for weldment design has been established which uses supercomputer-based CDM analysis techniques; it is quick to use, provides accurate results, and is a viable design tool.

  4. Total Scattering Analysis of Disordered Nanosheet Materials

    NASA Astrophysics Data System (ADS)

    Metz, Peter C.

    Two dimensional materials are of increasing interest as building blocks for functional coatings, catalysts, and electrochemical devices. While increasingly sophisticated processing routes have been designed to obtain high-quality exfoliated nanosheets and controlled, self-assembled mesostructures, structural characterization of these materials remains challenging. This work presents a novel method of analyzing pair distribution function (PDF) data for disordered nanosheet ensembles, where supercell stacking models are used to infer atom correlations over as much as 50 A. Hierarchical models are used to reduce the parameter space of the refined model and help eliminate strongly correlated parameters. Three data sets for restacked nanosheet assemblies with stacking disorder are analyzed using these methods: simulated data for graphene-like layers, experimental data for 1 nm thick perovskite layers, and experimental data for highly defective delta-MnO2 layers. In each case, the sensitivity of the PDF to the real-space distribution of layer positions is demonstrated by exploring the fit residual as a function of stacking vectors. The refined models demonstrate that nanosheets tend towards local interlayer ordering, which is hypothesized to be driven by the electrostatic potential of the layer surfaces. Correctly accounting for interlayer atom correlations permits more accurate refinement of local structural details including local structure perturbations and defect site occupancies. In the delta-MnO2 nanosheet material, the new modeling approach identified 14% Mn vacancies while application of 3D periodic crystalline models to the < 7 A PDF region suggests a 25% vacancy concentration. In contrast, the perovskite nanosheet material is demonstrated to exhibit almost negligible structural relaxation in contrast with the bulk crystalline material from which it is derived.

  5. 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

  6. 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

  7. 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

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

    Solares, Santiago D.

    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 surfacemore » 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. As a result, a multifrequency AFM simulation tool based on the above sample model is provided as supporting information.« less

  8. 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.

  9. 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

    DOE PAGES

    Solares, Santiago D.

    2016-04-15

    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 surfacemore » 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. As a result, a multifrequency AFM simulation tool based on the above sample model is provided as supporting information.« less

  10. Refractive-index-matched hydrogel materials for measuring flow-structure interactions

    NASA Astrophysics Data System (ADS)

    Byron, Margaret L.; Variano, Evan A.

    2013-02-01

    In imaging-based studies of flow around solid objects, it is useful to have materials that are refractive-index-matched to the surrounding fluid. However, materials currently in use are usually rigid and matched to liquids that are either expensive or highly viscous. This does not allow for measurements at high Reynolds number, nor accurate modeling of flexible structures. This work explores the use of two hydrogels (agarose and polyacrylamide) as refractive-index-matched models in water. These hydrogels are inexpensive, can be cast into desired shapes, and have flexibility that can be tuned to match biological materials. The use of water as the fluid phase allows this method to be implemented immediately in many experimental facilities and permits investigation of high-Reynolds-number phenomena. We explain fabrication methods and present a summary of the physical and optical properties of both gels, and then show measurements demonstrating the use of hydrogel models in quantitative imaging.

  11. Validation of a Thermo-Ablative Model of Elastomeric Internal Insulation Materials

    NASA Technical Reports Server (NTRS)

    Martin, Heath T.

    2017-01-01

    In thermo-ablative material modeling, as in many fields of analysis, the quality of the existing models significantly exceeds that of the experimental data required for their validation. In an effort to narrow this gap, a laboratory-scale internal insulation test bed was developed that exposes insulation samples to realistic solid rocket motor (SRM) internal environments while being instrumented to record real-time rates of both model inputs (i.e., chamber pressure, total surface heat flux, and radiative heat flux) as well as model outputs (i.e., material decomposition depths (MDDs) and in-depth material temperatures). In this work, the measured SRM internal environment parameters were used in conjunction with equilibrium thermochemistry codes as inputs to one-dimensional thermo-ablative models of the PBINBR and CFEPDM insulation samples used in the lab-scale test firings. The computed MDD histories were then compared with those deduced from real-time X-ray radiography of the insulation samples, and the calculated in-depth temperatures were compared with those measured by embedded thermocouples. The results of this exercise emphasize the challenges of modeling and testing elastomeric materials in SRM environments while illuminating the path forward to improved fidelity.

  12. Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model.

    PubMed

    Kroonblawd, Matthew P; Pietrucci, Fabio; Saitta, Antonino Marco; Goldman, Nir

    2018-04-10

    We demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTB model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol -1 .

  13. Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

    DOE PAGES

    Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco; ...

    2018-03-15

    Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

  14. Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

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

    Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco

    Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

  15. 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.

  16. Deformation, Failure, and Fatigue Life of SiC/Ti-15-3 Laminates Accurately Predicted by MAC/GMC

    NASA Technical Reports Server (NTRS)

    Bednarcyk, Brett A.; Arnold, Steven M.

    2002-01-01

    NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) (ref.1) has been extended to enable fully coupled macro-micro deformation, failure, and fatigue life predictions for advanced metal matrix, ceramic matrix, and polymer matrix composites. Because of the multiaxial nature of the code's underlying micromechanics model, GMC--which allows the incorporation of complex local inelastic constitutive models--MAC/GMC finds its most important application in metal matrix composites, like the SiC/Ti-15-3 composite examined here. Furthermore, since GMC predicts the microscale fields within each constituent of the composite material, submodels for local effects such as fiber breakage, interfacial debonding, and matrix fatigue damage can and have been built into MAC/GMC. The present application of MAC/GMC highlights the combination of these features, which has enabled the accurate modeling of the deformation, failure, and life of titanium matrix composites.

  17. PREFACE: 1st International Conference on Rheology and Modeling of Materials

    NASA Astrophysics Data System (ADS)

    Gömze, László A.

    2015-04-01

    Understanding the rheological properties of materials and their rheological behaviors during their manufacturing processes and in their applications in many cases can help to increase the efficiency and competitiveness not only of the finished goods and products but the organizations and societies also. The more scientific supported and prepared organizations develop more competitive products with better thermal, mechanical, physical, chemical and biological properties and the leading companies apply more competitive knowledge, materials, equipment and technology processes. The idea to organize in Hungary the 1st International Conference on Rheology and Modeling of Materials we have received from prospective scientists, physicists, chemists, mathematicians and engineers from Asia, Europe, North and South America including India, Korea, Russia, Turkey, Estonia, France, Italy, United Kingdom, Chile, Mexico and USA. The goals of ic-rmm1 the 1st International Conference on Rheology and Modeling of Materials are the following: • Promote new methods and results of scientific research in the fields of modeling and measurements of rheological properties and behavior of materials under processing and applications. • Change information between the theoretical and applied sciences as well as technical and technological implantations. • Promote the communication between the scientists of different disciplines, nations, countries and continents. The international conference ic-rmm1 provides a platform among the leading international scientists, researchers, PhD students and engineers for discussing recent achievements in measurement, modeling and application of rheology in materials technology and materials science of liquids, melts, solids, crystals and amorphous structures. Among the major fields of interest are the influences of material structures, mechanical stresses temperature and deformation speeds on rheological and physical properties, phase transformation of

  18. Multilevel model of polycrystalline materials: grain boundary sliding description

    NASA Astrophysics Data System (ADS)

    Sharifullina, E.; Shveykin, A.; Trusov, P.

    2017-12-01

    Material behavior description in a wide range of thermomechanical effects is one of the topical areas in mathematical modeling. Inclusion of grain boundary sliding as an important mechanism of polycrystalline material deformation at elevated temperatures and predominant deformation mechanism of metals and alloys in structural superplasticity allows to simulate various deformation regimes and their transitions (including superplasticity regime with switch-on and switch-off regimes). The paper is devoted to description of grain boundary sliding in structure of two-level model, based on crystal plasticity, and relations for determination the contribution of this mechanism to inelastic deformation. Some results are presented concerning computational experiments of polycrystalline representative volume deformation using developed model.

  19. Numerical analysis and experimental verification of elastomer bending process with different material models

    NASA Astrophysics Data System (ADS)

    Kut, Stanislaw; Ryzinska, Grazyna; Niedzialek, Bernadetta

    2016-01-01

    The article presents the results of tests in order to verifying the effectiveness of the nine selected elastomeric material models (Neo-Hookean, Mooney with two and three constants, Signorini, Yeoh, Ogden, Arruda-Boyce, Gent and Marlow), which the material constants were determined in one material test - the uniaxial tension testing. The convergence assessment of nine analyzed models were made on the basis of their performance from an experimental bending test of the elastomer samples from the results of numerical calculations FEM for each material models. To calculate the material constants for the analyzed materials, a model has been generated by the stressstrain characteristics created as a result of experimental uniaxial tensile test with elastomeric dumbbell samples, taking into account the parameters received in its 18th cycle. Using such a calculated material constants numerical simulation of the bending process of a elastomeric, parallelepipedic sampleswere carried out using MARC / Mentat program.

  20. Accurate prediction of interfacial residues in two-domain proteins using evolutionary information: implications for three-dimensional modeling.

    PubMed

    Bhaskara, Ramachandra M; Padhi, Amrita; Srinivasan, Narayanaswamy

    2014-07-01

    With the preponderance of multidomain proteins in eukaryotic genomes, it is essential to recognize the constituent domains and their functions. Often function involves communications across the domain interfaces, and the knowledge of the interacting sites is essential to our understanding of the structure-function relationship. Using evolutionary information extracted from homologous domains in at least two diverse domain architectures (single and multidomain), we predict the interface residues corresponding to domains from the two-domain proteins. We also use information from the three-dimensional structures of individual domains of two-domain proteins to train naïve Bayes classifier model to predict the interfacial residues. Our predictions are highly accurate (∼85%) and specific (∼95%) to the domain-domain interfaces. This method is specific to multidomain proteins which contain domains in at least more than one protein architectural context. Using predicted residues to constrain domain-domain interaction, rigid-body docking was able to provide us with accurate full-length protein structures with correct orientation of domains. We believe that these results can be of considerable interest toward rational protein and interaction design, apart from providing us with valuable information on the nature of interactions. © 2013 Wiley Periodicals, Inc.

  1. Predictive modeling of infrared detectors and material systems

    NASA Astrophysics Data System (ADS)

    Pinkie, Benjamin

    Detectors sensitive to thermal and reflected infrared radiation are widely used for night-vision, communications, thermography, and object tracking among other military, industrial, and commercial applications. System requirements for the next generation of ultra-high-performance infrared detectors call for increased functionality such as large formats (> 4K HD) with wide field-of-view, multispectral sensitivity, and on-chip processing. Due to the low yield of infrared material processing, the development of these next-generation technologies has become prohibitively costly and time consuming. In this work, it will be shown that physics-based numerical models can be applied to predictively simulate infrared detector arrays of current technological interest. The models can be used to a priori estimate detector characteristics, intelligently design detector architectures, and assist in the analysis and interpretation of existing systems. This dissertation develops a multi-scale simulation model which evaluates the physics of infrared systems from the atomic (material properties and electronic structure) to systems level (modulation transfer function, dense array effects). The framework is used to determine the electronic structure of several infrared materials, optimize the design of a two-color back-to-back HgCdTe photodiode, investigate a predicted failure mechanism for next-generation arrays, and predict the systems-level measurables of a number of detector architectures.

  2. Mesoscale modeling of strain induced solid state amorphization in crystalline materials

    NASA Astrophysics Data System (ADS)

    Lei, Lei

    Solid state amorphization, and in particular crystalline to amorphous transformation, can be observed in metallic alloys, semiconductors, intermetallics, minerals, and also molecular crystals when they undergo irradiation, hydrogen gas dissolution, thermal interdiffusion, mechanical alloying, or mechanical milling. Although the amorphization mechanisms may be different, the transformation occurs due to the high level of disorder introduced into the material. Milling induced solid state amorphization is proposed to be the result of accumulation of crystal defects, specifically dislocations, as the material is subjected to large deformations during the high energy process. Thus, understanding the deformation mechanisms of crystalline materials will be the first step in studying solid state amorphization in crystalline materials, which not only has scientific contributions, but also technical consequences. A phase field dislocation dynamics (PFDD) approach is employed in this work to simulate plastic deformation of molecular crystals. This PFDD model has the advantage of tracking all of the dislocations in a material simultaneously. The model takes into account the elastic interaction between dislocations, the lattice resistance to dislocation motion, and the elastic interaction of dislocations with an external stress field. The PFDD model is employed to describe the deformation of molecular crystals with pharmaceutical applications, namely, single crystal sucrose, acetaminophen, gamma-indomethacin, and aspirin. Stress-strain curves are produced that result in expected anisotropic material response due to the activation of different slip systems and yield stresses that agree well with those from experiments. The PFDD model is coupled to a phase transformation model to study the relation between plastic deformation and the solid state amorphization of crystals that undergo milling. This model predicts the amorphous volume fraction in excellent agreement with

  3. A rapid and accurate method, ventilated chamber C-history method, of measuring the emission characteristic parameters of formaldehyde/VOCs in building materials.

    PubMed

    Huang, Shaodan; Xiong, Jianyin; Zhang, Yinping

    2013-10-15

    The indoor pollution caused by formaldehyde and volatile organic compounds (VOCs) emitted from building materials poses an adverse effect on people's health. It is necessary to understand and control the behaviors of the emission sources. Based on detailed mass transfer analysis on the emission process in a ventilated chamber, this paper proposes a novel method of measuring the three emission characteristic parameters, i.e., the initial emittable concentration, the diffusion coefficient and the partition coefficient. A linear correlation between the logarithm of dimensionless concentration and time is derived. The three parameters can then be calculated from the intercept and slope of the correlation. Compared with the closed chamber C-history method, the test is performed under ventilated condition thus some commonly-used measurement instruments (e.g., GC/MS, HPLC) can be applied. While compared with other methods, the present method can rapidly and accurately measure the three parameters, with experimental time less than 12h and R(2) ranging from 0.96 to 0.99 for the cases studied. Independent experiment was carried out to validate the developed method, and good agreement was observed between the simulations based on the determined parameters and experiments. The present method should prove useful for quick characterization of formaldehyde/VOC emissions from indoor materials. Copyright © 2013 Elsevier B.V. All rights reserved.

  4. Memory conformity affects inaccurate memories more than accurate memories.

    PubMed

    Wright, Daniel B; Villalba, Daniella K

    2012-01-01

    After controlling for initial confidence, inaccurate memories were shown to be more easily distorted than accurate memories. In two experiments groups of participants viewed 50 stimuli and were then presented with these stimuli plus 50 fillers. During this test phase participants reported their confidence that each stimulus was originally shown. This was followed by computer-generated responses from a bogus participant. After being exposed to this response participants again rated the confidence of their memory. The computer-generated responses systematically distorted participants' responses. Memory distortion depended on initial memory confidence, with uncertain memories being more malleable than confident memories. This effect was moderated by whether the participant's memory was initially accurate or inaccurate. Inaccurate memories were more malleable than accurate memories. The data were consistent with a model describing two types of memory (i.e., recollective and non-recollective memories), which differ in how susceptible these memories are to memory distortion.

  5. Phonon bottleneck identification in disordered nanoporous materials

    NASA Astrophysics Data System (ADS)

    Romano, Giuseppe; Grossman, Jeffrey C.

    2017-09-01

    Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high-efficiency thermal energy conversion. Understanding the impact of the pore arrangement on thermal transport is pivotal to engineering realistic materials, where pore disorder is unavoidable. Although there has been considerable progress in modeling thermal size effects in nanostructures, it has remained a challenge to screen such materials over a large phase space due to the slow simulation time required for accurate results. We use density functional theory in connection with the Boltzmann transport equation to perform calculations of thermal conductivity in disordered porous materials. By leveraging graph theory and regressive analysis, we identify the set of pores representing the phonon bottleneck and obtain a descriptor for thermal transport, based on the sum of the pore-pore distances between such pores. This approach provide a simple tool to estimate phonon suppression in realistic porous materials for thermoelectric applications and enhance our understanding of heat transport in disordered materials.

  6. Fixed-Wing Micro Aerial Vehicle for Accurate Corridor Mapping

    NASA Astrophysics Data System (ADS)

    Rehak, M.; Skaloud, J.

    2015-08-01

    In this study we present a Micro Aerial Vehicle (MAV) equipped with precise position and attitude sensors that together with a pre-calibrated camera enables accurate corridor mapping. The design of the platform is based on widely available model components to which we integrate an open-source autopilot, customized mass-market camera and navigation sensors. We adapt the concepts of system calibration from larger mapping platforms to MAV and evaluate them practically for their achievable accuracy. We present case studies for accurate mapping without ground control points: first for a block configuration, later for a narrow corridor. We evaluate the mapping accuracy with respect to checkpoints and digital terrain model. We show that while it is possible to achieve pixel (3-5 cm) mapping accuracy in both cases, precise aerial position control is sufficient for block configuration, the precise position and attitude control is required for corridor mapping.

  7. The Materials Genome Project

    NASA Astrophysics Data System (ADS)

    Aourag, H.

    2008-09-01

    In the past, the search for new and improved materials was characterized mostly by the use of empirical, trial- and-error methods. This picture of materials science has been changing as the knowledge and understanding of fundamental processes governing a material's properties and performance (namely, composition, structure, history, and environment) have increased. In a number of cases, it is now possible to predict a material's properties before it has even been manufactured thus greatly reducing the time spent on testing and development. The objective of modern materials science is to tailor a material (starting with its chemical composition, constituent phases, and microstructure) in order to obtain a desired set of properties suitable for a given application. In the short term, the traditional "empirical" methods for developing new materials will be complemented to a greater degree by theoretical predictions. In some areas, computer simulation is already used by industry to weed out costly or improbable synthesis routes. Can novel materials with optimized properties be designed by computers? Advances in modelling methods at the atomic level coupled with rapid increases in computer capabilities over the last decade have led scientists to answer this question with a resounding "yes'. The ability to design new materials from quantum mechanical principles with computers is currently one of the fastest growing and most exciting areas of theoretical research in the world. The methods allow scientists to evaluate and prescreen new materials "in silico" (in vitro), rather than through time consuming experimentation. The Materials Genome Project is to pursue the theory of large scale modeling as well as powerful methods to construct new materials, with optimized properties. Indeed, it is the intimate synergy between our ability to predict accurately from quantum theory how atoms can be assembled to form new materials and our capacity to synthesize novel materials atom

  8. SnowyOwl: accurate prediction of fungal genes by using RNA-Seq and homology information to select among ab initio models

    PubMed Central

    2014-01-01

    Background Locating the protein-coding genes in novel genomes is essential to understanding and exploiting the genomic information but it is still difficult to accurately predict all the genes. The recent availability of detailed information about transcript structure from high-throughput sequencing of messenger RNA (RNA-Seq) delineates many expressed genes and promises increased accuracy in gene prediction. Computational gene predictors have been intensively developed for and tested in well-studied animal genomes. Hundreds of fungal genomes are now or will soon be sequenced. The differences of fungal genomes from animal genomes and the phylogenetic sparsity of well-studied fungi call for gene-prediction tools tailored to them. Results SnowyOwl is a new gene prediction pipeline that uses RNA-Seq data to train and provide hints for the generation of Hidden Markov Model (HMM)-based gene predictions and to evaluate the resulting models. The pipeline has been developed and streamlined by comparing its predictions to manually curated gene models in three fungal genomes and validated against the high-quality gene annotation of Neurospora crassa; SnowyOwl predicted N. crassa genes with 83% sensitivity and 65% specificity. SnowyOwl gains sensitivity by repeatedly running the HMM gene predictor Augustus with varied input parameters and selectivity by choosing the models with best homology to known proteins and best agreement with the RNA-Seq data. Conclusions SnowyOwl efficiently uses RNA-Seq data to produce accurate gene models in both well-studied and novel fungal genomes. The source code for the SnowyOwl pipeline (in Python) and a web interface (in PHP) is freely available from http://sourceforge.net/projects/snowyowl/. PMID:24980894

  9. UMAT Implementation of Coupled, Multilevel, Structural Deformation and Damage Analysis of General Hereditary Materials

    NASA Technical Reports Server (NTRS)

    Arnold, S. M.; Saleeb, A. F.; Wilt, T. E.; Trowbridge, D.

    2000-01-01

    Extensive research efforts have been made over the years on the phenomenological representations of constitutive material behavior in the inelastic analysis and life assessment of structures composed of advanced monolithic and composite (CMC, MMC, and PMC) materials. Recently, emphasis has been placed on concurrently addressing three important and related areas of constitutive and degradation modeling; i.e. (i) mathematical formulation, (ii) algorithmic developments for the updating (integrating) of external (e.g. stress) and internal state variable, as well as (iii) parameter estimation for the characterization of the specific model. This concurrent perspective has resulted in; i) the formulation of a fully-associative viscoelastoplastic model (GVIPS), (ii) development of an efficient implicit integration and it's associative, symmetric, consistent tangent stiffness matrix algorithm for integration of the underlying rate flow/evolutionary equations, and iii) a robust, stand-alone, Constitutive Material Parameter Estimator (COMPARE) for automatically characterizing the various time-dependent, nonlinear, material models. Furthermore, to provide a robust multi-scale framework for the deformation and life analysis of structures composed of composite materials, NASA Glenn has aggressively pursued the development of a sufficiently general, accurate, and efficient micromechanics approach known as the generalized method of cells (GMC). This work has resulted in the development of MAC/GMC, a stand-alone micromechanics analysis tool that can easily and accurately design/analyze multiphase (composite) materials subjected to complex histories. MAC/GMC admits generalized, physically based, deformation and damage models for each constituent and provides "closed-form" expressions for the macroscopic composite response in terms of the properties, size, shape, distribution, and response of the individual constituents or phases that comprise the material. Consequently, MAC/GMC can

  10. 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

  11. Material failure modelling in metals at high strain rates

    NASA Astrophysics Data System (ADS)

    Panov, Vili

    2005-07-01

    Plate impact tests have been conducted on the OFHC Cu using single-stage gas gun. Using stress gauges, which were supported with PMMA blocks on the back of the target plates, stress-time histories have been recorded. After testing, micro structural observations of the softly recovered OFHC Cu spalled specimen were carried out and evolution of damage has been examined. To account for the physical mechanisms of failure, the concept that thermal activation in material separation during fracture processes has been adopted as basic mechanism for this material failure model development. With this basic assumption, the proposed model is compatible with the Mechanical Threshold Stress model and therefore in this development it was incorporated into the MTS material model in DYNA3D. In order to analyse proposed criterion a series of FE simulations have been performed for OFHC Cu. The numerical analysis results clearly demonstrate the ability of the model to predict the spall process and experimentally observed tensile damage and failure. It is possible to simulate high strain rate deformation processes and dynamic failure in tension for wide range of temperature. The proposed cumulative criterion, introduced in the DYNA3D code, is able to reproduce the ``pull-back'' stresses of the free surface caused by creation of the internal spalling, and enables one to analyse numerically the spalling over a wide range of impact velocities.

  12. Measurements of Electrical and Electron Emission Properties of Highly Insulating Materials

    NASA Technical Reports Server (NTRS)

    Dennison, J. R.; Brunson, Jerilyn; Hoffman, Ryan; Abbott, Jonathon; Thomson, Clint; Sim, Alec

    2005-01-01

    Highly insulating materials often acquire significant charges when subjected to fluxes of electrons, ions, or photons. This charge can significantly modify the materials properties of the materials and have profound effects on the functionality of the materials in a variety of applications. These include charging of spacecraft materials due to interactions with the severe space environment, enhanced contamination due to charging in Lunar of Martian environments, high power arching of cables and sources, modification of tethers and ion thrusters for propulsion, and scanning electron microscopy, to name but a few examples. This paper describes new techniques and measurements of the electron emission properties and resistivity of highly insulating materials. Electron yields are a measure of the number of electrons emitted from a material per incident particle (electron, ion or photon). Electron yields depend on incident species, energy and angle, and on the material. They determine the net charge acquired by a material subject to a give incident flu. New pulsed-beam techniques will be described that allow accurate measurement of the yields for uncharged insulators and measurements of how the yields are modified as charge builds up in the insulator. A key parameter in modeling charge dissipation is the resistivity of insulating materials. This determines how charge will accumulate and redistribute across an insulator, as well as the time scale for charge transport and dissipation. Comparison of new long term constant-voltage methods and charge storage methods for measuring resistivity of highly insulating materials will be compared to more commonly used, but less accurate methods.

  13. Thermal Ablation Modeling for Silicate Materials

    NASA Technical Reports Server (NTRS)

    Chen, Yih-Kanq

    2016-01-01

    A thermal ablation model for silicates is proposed. The model includes the mass losses through the balance between evaporation and condensation, and through the moving molten layer driven by surface shear force and pressure gradient. This model can be applied in ablation simulations of the meteoroid or glassy Thermal Protection Systems for spacecraft. Time-dependent axi-symmetric computations are performed by coupling the fluid dynamics code, Data-Parallel Line Relaxation program, with the material response code, Two-dimensional Implicit Thermal Ablation simulation program, to predict the mass lost rates and shape change. For model validation, the surface recession of fused amorphous quartz rod is computed, and the recession predictions reasonably agree with available data. The present parametric studies for two groups of meteoroid earth entry conditions indicate that the mass loss through moving molten layer is negligibly small for heat-flux conditions at around 1 MW/cm(exp. 2).

  14. Accurate Structural Correlations from Maximum Likelihood Superpositions

    PubMed Central

    Theobald, Douglas L; Wuttke, Deborah S

    2008-01-01

    The cores of globular proteins are densely packed, resulting in complicated networks of structural interactions. These interactions in turn give rise to dynamic structural correlations over a wide range of time scales. Accurate analysis of these complex correlations is crucial for understanding biomolecular mechanisms and for relating structure to function. Here we report a highly accurate technique for inferring the major modes of structural correlation in macromolecules using likelihood-based statistical analysis of sets of structures. This method is generally applicable to any ensemble of related molecules, including families of nuclear magnetic resonance (NMR) models, different crystal forms of a protein, and structural alignments of homologous proteins, as well as molecular dynamics trajectories. Dominant modes of structural correlation are determined using principal components analysis (PCA) of the maximum likelihood estimate of the correlation matrix. The correlations we identify are inherently independent of the statistical uncertainty and dynamic heterogeneity associated with the structural coordinates. We additionally present an easily interpretable method (“PCA plots”) for displaying these positional correlations by color-coding them onto a macromolecular structure. Maximum likelihood PCA of structural superpositions, and the structural PCA plots that illustrate the results, will facilitate the accurate determination of dynamic structural correlations analyzed in diverse fields of structural biology. PMID:18282091

  15. An accurate front capturing scheme for tumor growth models with a free boundary limit

    NASA Astrophysics Data System (ADS)

    Liu, Jian-Guo; Tang, Min; Wang, Li; Zhou, Zhennan

    2018-07-01

    We consider a class of tumor growth models under the combined effects of density-dependent pressure and cell multiplication, with a free boundary model as its singular limit when the pressure-density relationship becomes highly nonlinear. In particular, the constitutive law connecting pressure p and density ρ is p (ρ) = m/m-1 ρ m - 1, and when m ≫ 1, the cell density ρ may evolve its support according to a pressure-driven geometric motion with sharp interface along its boundary. The nonlinearity and degeneracy in the diffusion bring great challenges in numerical simulations. Prior to the present paper, there is lack of standard mechanism to numerically capture the front propagation speed as m ≫ 1. In this paper, we develop a numerical scheme based on a novel prediction-correction reformulation that can accurately approximate the front propagation even when the nonlinearity is extremely strong. We show that the semi-discrete scheme naturally connects to the free boundary limit equation as m → ∞. With proper spatial discretization, the fully discrete scheme has improved stability, preserves positivity, and can be implemented without nonlinear solvers. Finally, extensive numerical examples in both one and two dimensions are provided to verify the claimed properties in various applications.

  16. Material Properties from Air Puff Corneal Deformation by Numerical Simulations on Model Corneas

    PubMed Central

    Dorronsoro, Carlos; de la Hoz, Andrés; Marcos, Susana

    2016-01-01

    Objective To validate a new method for reconstructing corneal biomechanical properties from air puff corneal deformation images using hydrogel polymer model corneas and porcine corneas. Methods Air puff deformation imaging was performed on model eyes with artificial corneas made out of three different hydrogel materials with three different thicknesses and on porcine eyes, at constant intraocular pressure of 15 mmHg. The cornea air puff deformation was modeled using finite elements, and hyperelastic material parameters were determined through inverse modeling, minimizing the difference between the simulated and the measured central deformation amplitude and central-peripheral deformation ratio parameters. Uniaxial tensile tests were performed on the model cornea materials as well as on corneal strips, and the results were compared to stress-strain simulations assuming the reconstructed material parameters. Results The measured and simulated spatial and temporal profiles of the air puff deformation tests were in good agreement (< 7% average discrepancy). The simulated stress-strain curves of the studied hydrogel corneal materials fitted well the experimental stress-strain curves from uniaxial extensiometry, particularly in the 0–0.4 range. Equivalent Young´s moduli of the reconstructed material properties from air-puff were 0.31, 0.58 and 0.48 MPa for the three polymer materials respectively which differed < 1% from those obtained from extensiometry. The simulations of the same material but different thickness resulted in similar reconstructed material properties. The air-puff reconstructed average equivalent Young´s modulus of the porcine corneas was 1.3 MPa, within 18% of that obtained from extensiometry. Conclusions Air puff corneal deformation imaging with inverse finite element modeling can retrieve material properties of model hydrogel polymer corneas and real corneas, which are in good correspondence with those obtained from uniaxial extensiometry

  17. Material Properties from Air Puff Corneal Deformation by Numerical Simulations on Model Corneas.

    PubMed

    Bekesi, Nandor; Dorronsoro, Carlos; de la Hoz, Andrés; Marcos, Susana

    2016-01-01

    To validate a new method for reconstructing corneal biomechanical properties from air puff corneal deformation images using hydrogel polymer model corneas and porcine corneas. Air puff deformation imaging was performed on model eyes with artificial corneas made out of three different hydrogel materials with three different thicknesses and on porcine eyes, at constant intraocular pressure of 15 mmHg. The cornea air puff deformation was modeled using finite elements, and hyperelastic material parameters were determined through inverse modeling, minimizing the difference between the simulated and the measured central deformation amplitude and central-peripheral deformation ratio parameters. Uniaxial tensile tests were performed on the model cornea materials as well as on corneal strips, and the results were compared to stress-strain simulations assuming the reconstructed material parameters. The measured and simulated spatial and temporal profiles of the air puff deformation tests were in good agreement (< 7% average discrepancy). The simulated stress-strain curves of the studied hydrogel corneal materials fitted well the experimental stress-strain curves from uniaxial extensiometry, particularly in the 0-0.4 range. Equivalent Young´s moduli of the reconstructed material properties from air-puff were 0.31, 0.58 and 0.48 MPa for the three polymer materials respectively which differed < 1% from those obtained from extensiometry. The simulations of the same material but different thickness resulted in similar reconstructed material properties. The air-puff reconstructed average equivalent Young´s modulus of the porcine corneas was 1.3 MPa, within 18% of that obtained from extensiometry. Air puff corneal deformation imaging with inverse finite element modeling can retrieve material properties of model hydrogel polymer corneas and real corneas, which are in good correspondence with those obtained from uniaxial extensiometry, suggesting that this is a promising technique

  18. Advances In High Temperature (Viscoelastoplastic) Material Modeling for Thermal Structural Analysis

    NASA Technical Reports Server (NTRS)

    Arnold, Steven M.; Saleeb, Atef F.

    2005-01-01

    Typical High Temperature Applications High Temperature Applications Demand High Performance Materials: 1) Complex Thermomechanical Loading; 2) Complex Material response requires Time-Dependent/Hereditary Models: Viscoelastic/Viscoplastic; and 3) Comprehensive Characterization (Tensile, Creep, Relaxation) for a variety of material systems.

  19. Physics and Process Modeling (PPM) and Other Propulsion R and T. Volume 1; Materials Processing, Characterization, and Modeling; Lifting Models

    NASA Technical Reports Server (NTRS)

    1997-01-01

    This CP contains the extended abstracts and presentation figures of 36 papers presented at the PPM and Other Propulsion R&T Conference. The focus of the research described in these presentations is on materials and structures technologies that are parts of the various projects within the NASA Aeronautics Propulsion Systems Research and Technology Base Program. These projects include Physics and Process Modeling; Smart, Green Engine; Fast, Quiet Engine; High Temperature Engine Materials Program; and Hybrid Hyperspeed Propulsion. Also presented were research results from the Rotorcraft Systems Program and work supported by the NASA Lewis Director's Discretionary Fund. Authors from NASA Lewis Research Center, industry, and universities conducted research in the following areas: material processing, material characterization, modeling, life, applied life models, design techniques, vibration control, mechanical components, and tribology. Key issues, research accomplishments, and future directions are summarized in this publication.

  20. Accurate calculation and modeling of the adiabatic connection in density functional theory

    NASA Astrophysics Data System (ADS)

    Teale, A. M.; Coriani, S.; Helgaker, T.

    2010-04-01

    AC. When parametrized in terms of the same input data, the AC-CI model offers improved performance over the corresponding AC-D model, which is shown to be the lowest-order contribution to the AC-CI model. The utility of the accurately calculated AC curves for the analysis of standard density functionals is demonstrated for the BLYP exchange-correlation functional and the interaction-strength-interpolation (ISI) model AC integrand. From the results of this analysis, we investigate the performance of our proposed two-parameter AC-D and AC-CI models when a simple density functional for the AC at infinite interaction strength is employed in place of information at the fully interacting point. The resulting two-parameter correlation functionals offer a qualitatively correct behavior of the AC integrand with much improved accuracy over previous attempts. The AC integrands in the present work are recommended as a basis for further work, generating functionals that avoid spurious error cancellations between exchange and correlation energies and give good accuracy for the range of densities and types of correlation contained in the systems studied here.