Fabrication of simulated DUPIC fuel

NASA Astrophysics Data System (ADS)

Kang, Kweon Ho; Song, Ki Chan; Park, Hee Sung; Moon, Je Sun; Yang, Myung Seung

2000-12-01

Simulated DUPIC fuel provides a convenient way to investigate the DUPIC fuel properties and behavior such as thermal conductivity, thermal expansion, fission gas release, leaching, and so on without the complications of handling radioactive materials. Several pellets simulating the composition and microstructure of DUPIC fuel are fabricated by resintering the powder, which was treated through OREOX process of simulated spent PWR fuel pellets, which had been prepared from a mixture of UO2 and stable forms of constituent nuclides. The key issues for producing simulated pellets that replicate the phases and microstructure of irradiated fuel are to achieve a submicrometre dispersion during mixing and diffusional homogeneity during sintering. This study describes the powder treatment, OREOX, compaction and sintering to fabricate simulated DUPIC fuel using the simulated spent PWR fuel. The homogeneity of additives in the powder was observed after attrition milling. The microstructure of the simulated spent PWR fuel agrees well with the other studies. The leading structural features observed are as follows: rare earth and other oxides dissolved in the UO2 matrix, small metallic precipitates distributed throughout the matrix, and a perovskite phase finely dispersed on grain boundaries.

Mueller matrix polarimetry for characterizing microstructural variation of nude mouse skin during tissue optical clearing.

PubMed

Chen, Dongsheng; Zeng, Nan; Xie, Qiaolin; He, Honghui; Tuchin, Valery V; Ma, Hui

2017-08-01

We investigate the polarization features corresponding to changes in the microstructure of nude mouse skin during immersion in a glycerol solution. By comparing the Mueller matrix imaging experiments and Monte Carlo simulations, we examine in detail how the Mueller matrix elements vary with the immersion time. The results indicate that the polarization features represented by Mueller matrix elements m22&m33&m44 and the absolute values of m34&m43 are sensitive to the immersion time. To gain a deeper insight on how the microstructures of the skin vary during the tissue optical clearing (TOC), we set up a sphere-cylinder birefringence model (SCBM) of the skin and carry on simulations corresponding to different TOC mechanisms. The good agreement between the experimental and simulated results confirm that Mueller matrix imaging combined with Monte Carlo simulation is potentially a powerful tool for revealing microscopic features of biological tissues.

Combined bending and thermal fatigue of high-temperature metal-matrix composites - Computational simulation

NASA Technical Reports Server (NTRS)

Gotsis, Pascal K.; Chamis, Christos C.

1992-01-01

The nonlinear behavior of a high-temperature metal-matrix composite (HT-MMC) was simulated by using the metal matrix composite analyzer (METCAN) computer code. The simulation started with the fabrication process, proceeded to thermomechanical cyclic loading, and ended with the application of a monotonic load. Classical laminate theory and composite micromechanics and macromechanics are used in METCAN, along with a multifactor interaction model for the constituents behavior. The simulation of the stress-strain behavior from the macromechanical and the micromechanical points of view, as well as the initiation and final failure of the constituents and the plies in the composite, were examined in detail. It was shown that, when the fibers and the matrix were perfectly bonded, the fracture started in the matrix and then propagated with increasing load to the fibers. After the fibers fractured, the composite lost its capacity to carry additional load and fractured.

Combined thermal and bending fatigue of high-temperature metal-matrix composites: Computational simulation

NASA Technical Reports Server (NTRS)

Gotsis, Pascal K.

1991-01-01

The nonlinear behavior of a high-temperature metal-matrix composite (HT-MMC) was simulated by using the metal matrix composite analyzer (METCAN) computer code. The simulation started with the fabrication process, proceeded to thermomechanical cyclic loading, and ended with the application of a monotonic load. Classical laminate theory and composite micromechanics and macromechanics are used in METCAN, along with a multifactor interaction model for the constituents behavior. The simulation of the stress-strain behavior from the macromechanical and the micromechanical points of view, as well as the initiation and final failure of the constituents and the plies in the composite, were examined in detail. It was shown that, when the fibers and the matrix were perfectly bonded, the fracture started in the matrix and then propagated with increasing load to the fibers. After the fibers fractured, the composite lost its capacity to carry additional load and fractured.

Guidance for ePortfolio Researchers: A Case Study with Implications for the ePortfolio Domain

ERIC Educational Resources Information Center

Kennelly, Emily; Osborn, Debra; Reardon, Robert; Shetty, Becka

2016-01-01

This study examined whether or not students using a career ePortfolio, including a matrix for identifying and reflecting on transferrable skills, enabled them to rate their skills more confidently and positively after a simulated (mock) job interview. Three groups were studied: those completing the skills matrix in the ePortfolio; those using the…

Simulating Matrix Crack and Delamination Interaction in a Clamped Tapered Beam

NASA Technical Reports Server (NTRS)

De Carvalho, N. V.; Seshadri, B. R.; Ratcliffe, J. G.; Mabson, G. E.; Deobald, L. R.

2017-01-01

Blind predictions were conducted to validate a discrete crack methodology based on the Floating Node Method to simulate matrix-crack/delamination interaction. The main novel aspects of the approach are: (1) the implementation of the floating node method via an 'extended interface element' to represent delaminations, matrix-cracks and their interaction, (2) application of directional cohesive elements to infer overall delamination direction, and (3) use of delamination direction and stress state at the delamination front to determine migration onset. Overall, good agreement was obtained between simulations and experiments. However, the validation exercise revealed the strong dependence of the simulation of matrix-crack/delamination interaction on the strength data (in this case transverse interlaminar strength, YT) used within the cohesive zone approach applied in this work. This strength value, YT, is itself dependent on the test geometry from which the strength measurement is taken. Thus, choosing an appropriate strength value becomes an ad-hoc step. As a consequence, further work is needed to adequately characterize and assess the accuracy and adequacy of cohesive zone approaches to model small crack growth and crack onset. Additionally, often when simulating damage progression with cohesive zone elements, the strength is lowered while keeping the fracture toughness constant to enable the use of coarser meshes. Results from the present study suggest that this approach is not recommended for any problem involving crack initiation, small crack growth or multiple crack interaction.

Power and sample-size estimation for microbiome studies using pairwise distances and PERMANOVA

PubMed Central

Kelly, Brendan J.; Gross, Robert; Bittinger, Kyle; Sherrill-Mix, Scott; Lewis, James D.; Collman, Ronald G.; Bushman, Frederic D.; Li, Hongzhe

2015-01-01

Motivation: The variation in community composition between microbiome samples, termed beta diversity, can be measured by pairwise distance based on either presence–absence or quantitative species abundance data. PERMANOVA, a permutation-based extension of multivariate analysis of variance to a matrix of pairwise distances, partitions within-group and between-group distances to permit assessment of the effect of an exposure or intervention (grouping factor) upon the sampled microbiome. Within-group distance and exposure/intervention effect size must be accurately modeled to estimate statistical power for a microbiome study that will be analyzed with pairwise distances and PERMANOVA. Results: We present a framework for PERMANOVA power estimation tailored to marker-gene microbiome studies that will be analyzed by pairwise distances, which includes: (i) a novel method for distance matrix simulation that permits modeling of within-group pairwise distances according to pre-specified population parameters; (ii) a method to incorporate effects of different sizes within the simulated distance matrix; (iii) a simulation-based method for estimating PERMANOVA power from simulated distance matrices; and (iv) an R statistical software package that implements the above. Matrices of pairwise distances can be efficiently simulated to satisfy the triangle inequality and incorporate group-level effects, which are quantified by the adjusted coefficient of determination, omega-squared (ω2). From simulated distance matrices, available PERMANOVA power or necessary sample size can be estimated for a planned microbiome study. Availability and implementation: http://github.com/brendankelly/micropower. Contact: brendank@mail.med.upenn.edu or hongzhe@upenn.edu PMID:25819674

Tensile strength of Fe-Ni and Mg-Al nanocomposites: Molecular dynamic simulations

NASA Astrophysics Data System (ADS)

Pogorelko, V. V.; Mayer, A. E.

2018-01-01

In this work, molecular dynamic simulations of the tensile strength of Fe-Ni and Mg-Al nanocomposites in the conditions of high-rate uniaxial tension were carried out. Two different mechanisms of fracture were identified. In the case of nickel inclusion in iron matrix, the fracture begins on the interface between the inclusion and the matrix, a formed void penetrates both into the inclusion and into the matrix; presence of inclusion reduces the tensile strength. In the case of aluminum inclusion in magnesium matrix, fracture takes place into magnesium matrix and does not touch the inclusion; presence of inclusion has practically no effect on the tensile strength. Molecular dynamic simulations were carried out in a wide range of strain rates and temperatures.

Perturbative approach to covariance matrix of the matter power spectrum

NASA Astrophysics Data System (ADS)

Mohammed, Irshad; Seljak, Uroš; Vlah, Zvonimir

2017-04-01

We evaluate the covariance matrix of the matter power spectrum using perturbation theory up to dominant terms at 1-loop order and compare it to numerical simulations. We decompose the covariance matrix into the disconnected (Gaussian) part, trispectrum from the modes outside the survey (supersample variance) and trispectrum from the modes inside the survey, and show how the different components contribute to the overall covariance matrix. We find the agreement with the simulations is at a 10 per cent level up to k ˜ 1 h Mpc-1. We show that all the connected components are dominated by the large-scale modes (k < 0.1 h Mpc-1), regardless of the value of the wave vectors k, k΄ of the covariance matrix, suggesting that one must be careful in applying the jackknife or bootstrap methods to the covariance matrix. We perform an eigenmode decomposition of the connected part of the covariance matrix, showing that at higher k, it is dominated by a single eigenmode. The full covariance matrix can be approximated as the disconnected part only, with the connected part being treated as an external nuisance parameter with a known scale dependence, and a known prior on its variance for a given survey volume. Finally, we provide a prescription for how to evaluate the covariance matrix from small box simulations without the need to simulate large volumes.

Molecular dynamics studies on the interaction and encapsulation processes of the nucleotide and peptide chains inside of a carbon nanotube matrix with inclusion of gold nanoparticles

NASA Astrophysics Data System (ADS)

Kholmurodov, Kholmirzo; Dushanov, Eric; Khusenov, Mirzoaziz; Rahmonov, Khaiyom; Zelenyak, Tatyana; Doroshkevich, Alexander; Majumder, Subrata

2017-05-01

Studying of molecular systems as single nucleotides, nucleotide and peptide chains, RNA and DNA interacting with metallic nanoparticles within a carbon nanotube matrix represents a great interest in modern research. In this respect it is worth mentioning the development of the electronics diagnostic apparatus, the biochemical and biotechnological application tools (nanorobotic design, facilities of drug delivery in a living cell), so on. In the present work using molecular dynamics (MD) simulation method the interaction process of small nucleotide chains (NCs) and elongated peptide chains with different sets of metallic nanoparticles (NPs) on a matrix from carbon nanotube (CNT) were simulated to study their mechanisms of encapsulation and folding processes. We have performed a series of the MD calculations with different NC,peptides-NP-CNT models that were aimed on the investigation of the peculiarities of NC,peptide-NP interactions, the formation of bonds and structures in the system, as well as the dynamical behavior in an environment confined by the CNT matrix.

Modeling the formation of cell-matrix adhesions on a single 3D matrix fiber.

PubMed

Escribano, J; Sánchez, M T; García-Aznar, J M

2015-11-07

Cell-matrix adhesions are crucial in different biological processes like tissue morphogenesis, cell motility, and extracellular matrix remodeling. These interactions that link cell cytoskeleton and matrix fibers are built through protein clutches, generally known as adhesion complexes. The adhesion formation process has been deeply studied in two-dimensional (2D) cases; however, the knowledge is limited for three-dimensional (3D) cases. In this work, we simulate different local extracellular matrix properties in order to unravel the fundamental mechanisms that regulate the formation of cell-matrix adhesions in 3D. We aim to study the mechanical interaction of these biological structures through a three dimensional discrete approach, reproducing the transmission pattern force between the cytoskeleton and a single extracellular matrix fiber. This numerical model provides a discrete analysis of the proteins involved including spatial distribution, interaction between them, and study of the different phenomena, such as protein clutches unbinding or protein unfolding. Copyright © 2015 Elsevier Ltd. All rights reserved.

PCEMCAN - Probabilistic Ceramic Matrix Composites Analyzer: User's Guide, Version 1.0

NASA Technical Reports Server (NTRS)

Shah, Ashwin R.; Mital, Subodh K.; Murthy, Pappu L. N.

1998-01-01

PCEMCAN (Probabalistic CEramic Matrix Composites ANalyzer) is an integrated computer code developed at NASA Lewis Research Center that simulates uncertainties associated with the constituent properties, manufacturing process, and geometric parameters of fiber reinforced ceramic matrix composites and quantifies their random thermomechanical behavior. The PCEMCAN code can perform the deterministic as well as probabilistic analyses to predict thermomechanical properties. This User's guide details the step-by-step procedure to create input file and update/modify the material properties database required to run PCEMCAN computer code. An overview of the geometric conventions, micromechanical unit cell, nonlinear constitutive relationship and probabilistic simulation methodology is also provided in the manual. Fast probability integration as well as Monte-Carlo simulation methods are available for the uncertainty simulation. Various options available in the code to simulate probabilistic material properties and quantify sensitivity of the primitive random variables have been described. The description of deterministic as well as probabilistic results have been described using demonstration problems. For detailed theoretical description of deterministic and probabilistic analyses, the user is referred to the companion documents "Computational Simulation of Continuous Fiber-Reinforced Ceramic Matrix Composite Behavior," NASA TP-3602, 1996 and "Probabilistic Micromechanics and Macromechanics for Ceramic Matrix Composites", NASA TM 4766, June 1997.

A new model for simulating spring discharge recession and estimating effective porosity of karst aquifers

NASA Astrophysics Data System (ADS)

Xu, Bin; Ye, Ming; Dong, Shuning; Dai, Zhenxue; Pei, Yongzhen

2018-07-01

Quantitative analysis of recession curves of karst spring hydrographs is a vital tool for understanding karst hydrology and inferring hydraulic properties of karst aquifers. This paper presents a new model for simulating karst spring recession curves. The new model has the following characteristics: (1) the model considers two separate but hydraulically connected reservoirs: matrix reservoir and conduit reservoir; (2) the model separates karst spring hydrograph recession into three stages: conduit-drainage stage, mixed-drainage stage (with both conduit drainage and matrix drainage), and matrix-drainage stage; and (3) in the mixed-drainage stage, the model uses multiple conduit layers to present different levels of conduit development. The new model outperforms the classical Mangin model and the recently developed Fiorillo model for simulating observed discharge at the Madison Blue Spring located in northern Florida. This is attributed to the latter two characteristics of the new model. Based on the new model, a method is developed for estimating effective porosity of the matrix and conduit reservoirs for the three drainage stages. The estimated porosity values are consistent with measured matrix porosity at the study site and with estimated conduit porosity reported in literature. The new model for simulating karst spring hydrograph recession is mathematically general, and can be applied to a wide range of karst spring hydrographs to understand groundwater flow in karst aquifers. The limitations of the model are discussed at the end of this paper.

Polymer-mediated nanorod self-assembly predicted by dissipative particle dynamics simulations.

PubMed

Khani, Shaghayegh; Jamali, Safa; Boromand, Arman; Hore, Michael J A; Maia, Joao

2015-09-14

Self-assembly of nanoparticles in polymer matrices is an interesting and growing subject in the field of nanoscience and technology. We report herein on modelling studies of the self-assembly and phase behavior of nanorods in a homopolymer matrix, with the specific goal of evaluating the role of deterministic entropic and enthalpic factors that control the aggregation/dispersion in such systems. Grafting polymer brushes from the nanorods is one approach to control/impact their self-assembly capabilities within a polymer matrix. From an energetic point of view, miscible interactions between the brush and the matrix are required for achieving a better dispersibility; however, grafting density and brush length are the two important parameters in dictating the morphology. Unlike in previous computational studies, the present Dissipative Particle Dynamics (DPD) simulation framework is able to both predict dispersion or aggregation of nanorods and determine the self-assembled structure, allowing for the determination of a phase diagram, which takes all of these factors into account. Three types of morphologies are predicted: dispersion, aggregation and partial aggregation. Moreover, favorable enthalpic interactions between the brush and the matrix are found to be essential for expanding the window for achieving a well-dispersed morphology. A three-dimensional phase diagram is mapped on which all the afore-mentioned parameters are taken into account. Additionally, in the case of immiscibility between brushes and the matrix, simulations predict the formation of some new and tunable structures.

Element analysis and calculation of the attenuation coefficients for gold, bronze and water matrixes using MCNP, WinXCom and experimental data

NASA Astrophysics Data System (ADS)

Esfandiari, M.; Shirmardi, S. P.; Medhat, M. E.

2014-06-01

In this study, element analysis and the mass attenuation coefficient for matrixes of gold, bronze and water with various impurities and the concentrations of heavy metals (Cu, Mn, Pb and Zn) are evaluated and calculated by the MCNP simulation code for photons emitted from Barium-133, Americium-241 and sources with energies between 1 and 100 keV. The MCNP data are compared with the experimental data and WinXCom code simulated results by Medhat. The results showed that the obtained results of bronze and gold matrix are in good agreement with the other methods for energies above 40 and 60 keV, respectively. However for water matrixes with various impurities, there is a good agreement between the three methods MCNP, WinXCom and the experimental one in low and high energies.

Parametric studies to determine the effect of compliant layers on metal matrix composite systems

NASA Technical Reports Server (NTRS)

Caruso, J. J.; Chamis, C. C.; Brown, H. C.

1990-01-01

Computational simulation studies are conducted to identify compliant layers to reduce matrix stresses which result from the coefficient of thermal expansion mismatch and the large temperature range over which the current metal matrix composites will be used. The present study includes variations of compliant layers and their properties to determine their influence on unidirectional composite and constituent response. Two simulation methods are used for these studies. The first approach is based on a three-dimensional linear finite element analysis of a 9 fiber unidirectional composite system. The second approach is a micromechanics based nonlinear computer code developed to determine the behavior of metal matrix composite system for thermal and mechanical loads. The results show that an effective compliant layer for the SCS 6 (SiC)/Ti-24Al-11Nb (Ti3Al + Nb) and SCS 6 (SiC)/Ti-15V-3Cr-3Sn-3Al (Ti-15-3) composite systems should have modulus 15 percent that of the matrix and a coefficient of thermal expansion of the compliant layer roughly equal to that of the composite system without the CL. The matrix stress in the longitudinal and the transverse tangent (loop) direction are tensile for the Ti3Al + Nb and Ti-15-3 composite systems upon cool down from fabrication. The fiber longitudinal stress is compressive from fabrication cool down. Addition of a recommended compliant layer will result in a reduction in the composite modulus.

Galaxy two-point covariance matrix estimation for next generation surveys

NASA Astrophysics Data System (ADS)

Howlett, Cullan; Percival, Will J.

2017-12-01

We perform a detailed analysis of the covariance matrix of the spherically averaged galaxy power spectrum and present a new, practical method for estimating this within an arbitrary survey without the need for running mock galaxy simulations that cover the full survey volume. The method uses theoretical arguments to modify the covariance matrix measured from a set of small-volume cubic galaxy simulations, which are computationally cheap to produce compared to larger simulations and match the measured small-scale galaxy clustering more accurately than is possible using theoretical modelling. We include prescriptions to analytically account for the window function of the survey, which convolves the measured covariance matrix in a non-trivial way. We also present a new method to include the effects of super-sample covariance and modes outside the small simulation volume which requires no additional simulations and still allows us to scale the covariance matrix. As validation, we compare the covariance matrix estimated using our new method to that from a brute-force calculation using 500 simulations originally created for analysis of the Sloan Digital Sky Survey Main Galaxy Sample. We find excellent agreement on all scales of interest for large-scale structure analysis, including those dominated by the effects of the survey window, and on scales where theoretical models of the clustering normally break down, but the new method produces a covariance matrix with significantly better signal-to-noise ratio. Although only formally correct in real space, we also discuss how our method can be extended to incorporate the effects of redshift space distortions.

Efficient system modeling for a small animal PET scanner with tapered DOI detectors.

PubMed

Zhang, Mengxi; Zhou, Jian; Yang, Yongfeng; Rodríguez-Villafuerte, Mercedes; Qi, Jinyi

2016-01-21

A prototype small animal positron emission tomography (PET) scanner for mouse brain imaging has been developed at UC Davis. The new scanner uses tapered detector arrays with depth of interaction (DOI) measurement. In this paper, we present an efficient system model for the tapered PET scanner using matrix factorization and a virtual scanner geometry. The factored system matrix mainly consists of two components: a sinogram blurring matrix and a geometrical matrix. The geometric matrix is based on a virtual scanner geometry. The sinogram blurring matrix is estimated by matrix factorization. We investigate the performance of different virtual scanner geometries. Both simulation study and real data experiments are performed in the fully 3D mode to study the image quality under different system models. The results indicate that the proposed matrix factorization can maintain image quality while substantially reduce the image reconstruction time and system matrix storage cost. The proposed method can be also applied to other PET scanners with DOI measurement.

Understanding the Evolution and Stability of the G-Matrix

PubMed Central

Arnold, Stevan J.; Bürger, Reinhard; Hohenlohe, Paul A.; Ajie, Beverley C.; Jones, Adam G.

2011-01-01

The G-matrix summarizes the inheritance of multiple, phenotypic traits. The stability and evolution of this matrix are important issues because they affect our ability to predict how the phenotypic traits evolve by selection and drift. Despite the centrality of these issues, comparative, experimental, and analytical approaches to understanding the stability and evolution of the G-matrix have met with limited success. Nevertheless, empirical studies often find that certain structural features of the matrix are remarkably constant, suggesting that persistent selection regimes or other factors promote stability. On the theoretical side, no one has been able to derive equations that would relate stability of the G-matrix to selection regimes, population size, migration, or to the details of genetic architecture. Recent simulation studies of evolving G-matrices offer solutions to some of these problems, as well as a deeper, synthetic understanding of both the G-matrix and adaptive radiations. PMID:18973631

Assessment of the antireflection property of moth wings by three-dimensional transfer-matrix optical simulations

NASA Astrophysics Data System (ADS)

Deparis, Olivier; Khuzayim, Nadia; Parker, Andrew; Vigneron, Jean Pol

2009-04-01

The wings of the moth Cacostatia ossa (Ctenuchinae) are covered on both sides by non-close-packed nipple arrays which are known to act as broadband antireflection coatings. Experimental evaluation of the antireflection property of these biological structures is problematic because of the lack of a proper reference for reflectance measurements, i.e., a smooth surface made of the same material as the wing. Theoretical evaluation, on the other hand, is much more reliable provided that optical simulations are carried out on a realistic structural model of the wing. Based on detailed morphological characterizations, we established a three-dimensional (3D) model of the wing and used 3D transfer-matrix optical simulations in order to demonstrate the broadband antireflection property of the wings of Cacostatia ossa. Differences between hemispherical and specular reflectance spectra revealed that diffraction effects were not negligible for this structure although they did not jeopardize the antireflection efficiency. The influences of the backside corrugation and of the material’s absorption on the reflectance spectrum were also studied. In addition, simulations based on an effective-medium model of the wing were carried out using a multilayer thin-film code. In comparison with the latter simulations, the 3D transfer-matrix simulations were found to be more accurate for evaluating the antireflection property.

Perturbative approach to covariance matrix of the matter power spectrum

DOE PAGES

Mohammed, Irshad; Seljak, Uros; Vlah, Zvonimir

2016-12-14

Here, we evaluate the covariance matrix of the matter power spectrum using perturbation theory up to dominant terms at 1-loop order and compare it to numerical simulations. We decompose the covariance matrix into the disconnected (Gaussian) part, trispectrum from the modes outside the survey (beat coupling or super-sample variance), and trispectrum from the modes inside the survey, and show how the different components contribute to the overall covariance matrix. We find the agreement with the simulations is at a 10\\% level up tomore » $$k \\sim 1 h {\\rm Mpc^{-1}}$$. We also show that all the connected components are dominated by the large-scale modes ($$k<0.1 h {\\rm Mpc^{-1}}$$), regardless of the value of the wavevectors $$k,\\, k'$$ of the covariance matrix, suggesting that one must be careful in applying the jackknife or bootstrap methods to the covariance matrix. We perform an eigenmode decomposition of the connected part of the covariance matrix, showing that at higher $k$ it is dominated by a single eigenmode. Furthermore, the full covariance matrix can be approximated as the disconnected part only, with the connected part being treated as an external nuisance parameter with a known scale dependence, and a known prior on its variance for a given survey volume. Finally, we provide a prescription for how to evaluate the covariance matrix from small box simulations without the need to simulate large volumes.« less

Influence of yield surface curvature on the macroscopic yielding and ductile failure of isotropic porous plastic materials

NASA Astrophysics Data System (ADS)

Dæhli, Lars Edvard Bryhni; Morin, David; Børvik, Tore; Hopperstad, Odd Sture

2017-10-01

Numerical unit cell models of an approximative representative volume element for a porous ductile solid are utilized to investigate differences in the mechanical response between a quadratic and a non-quadratic matrix yield surface. A Hershey equivalent stress measure with two distinct values of the yield surface exponent is employed as the matrix description. Results from the unit cell calculations are further used to calibrate a heuristic extension of the Gurson model which incorporates effects of the third deviatoric stress invariant. An assessment of the porous plasticity model reveals its ability to describe the unit cell response to some extent, however underestimating the effect of the Lode parameter for the lower triaxiality ratios imposed in this study when compared to unit cell simulations. Ductile failure predictions by means of finite element simulations using a unit cell model that resembles an imperfection band are then conducted to examine how the non-quadratic matrix yield surface influences the failure strain as compared to the quadratic matrix yield surface. Further, strain localization predictions based on bifurcation analyses and imperfection band analyses are undertaken using the calibrated porous plasticity model. These simulations are then compared to the unit cell calculations in order to elucidate the differences between the various modelling strategies. The current study reveals that strain localization analyses using an imperfection band model and a spatially discretized unit cell are in reasonable agreement, while the bifurcation analyses predict higher strain levels at localization. Imperfection band analyses are finally used to calculate failure loci for the quadratic and the non-quadratic matrix yield surface under a wide range of loading conditions. The underlying matrix yield surface is demonstrated to have a pronounced influence on the onset of strain localization.

Matrix method for acoustic levitation simulation.

PubMed

Andrade, Marco A B; Perez, Nicolas; Buiochi, Flavio; Adamowski, Julio C

2011-08-01

A matrix method is presented for simulating acoustic levitators. A typical acoustic levitator consists of an ultrasonic transducer and a reflector. The matrix method is used to determine the potential for acoustic radiation force that acts on a small sphere in the standing wave field produced by the levitator. The method is based on the Rayleigh integral and it takes into account the multiple reflections that occur between the transducer and the reflector. The potential for acoustic radiation force obtained by the matrix method is validated by comparing the matrix method results with those obtained by the finite element method when using an axisymmetric model of a single-axis acoustic levitator. After validation, the method is applied in the simulation of a noncontact manipulation system consisting of two 37.9-kHz Langevin-type transducers and a plane reflector. The manipulation system allows control of the horizontal position of a small levitated sphere from -6 mm to 6 mm, which is done by changing the phase difference between the two transducers. The horizontal position of the sphere predicted by the matrix method agrees with the horizontal positions measured experimentally with a charge-coupled device camera. The main advantage of the matrix method is that it allows simulation of non-symmetric acoustic levitators without requiring much computational effort.

Estimation of Covariance Matrix on Bi-Response Longitudinal Data Analysis with Penalized Spline Regression

NASA Astrophysics Data System (ADS)

Islamiyati, A.; Fatmawati; Chamidah, N.

2018-03-01

The correlation assumption of the longitudinal data with bi-response occurs on the measurement between the subjects of observation and the response. It causes the auto-correlation of error, and this can be overcome by using a covariance matrix. In this article, we estimate the covariance matrix based on the penalized spline regression model. Penalized spline involves knot points and smoothing parameters simultaneously in controlling the smoothness of the curve. Based on our simulation study, the estimated regression model of the weighted penalized spline with covariance matrix gives a smaller error value compared to the error of the model without covariance matrix.

A study of the parallel algorithm for large-scale DC simulation of nonlinear systems

NASA Astrophysics Data System (ADS)

Cortés Udave, Diego Ernesto; Ogrodzki, Jan; Gutiérrez de Anda, Miguel Angel

Newton-Raphson DC analysis of large-scale nonlinear circuits may be an extremely time consuming process even if sparse matrix techniques and bypassing of nonlinear models calculation are used. A slight decrease in the time required for this task may be enabled on multi-core, multithread computers if the calculation of the mathematical models for the nonlinear elements as well as the stamp management of the sparse matrix entries are managed through concurrent processes. This numerical complexity can be further reduced via the circuit decomposition and parallel solution of blocks taking as a departure point the BBD matrix structure. This block-parallel approach may give a considerable profit though it is strongly dependent on the system topology and, of course, on the processor type. This contribution presents the easy-parallelizable decomposition-based algorithm for DC simulation and provides a detailed study of its effectiveness.

The fast algorithm of spark in compressive sensing

NASA Astrophysics Data System (ADS)

Xie, Meihua; Yan, Fengxia

2017-01-01

Compressed Sensing (CS) is an advanced theory on signal sampling and reconstruction. In CS theory, the reconstruction condition of signal is an important theory problem, and spark is a good index to study this problem. But the computation of spark is NP hard. In this paper, we study the problem of computing spark. For some special matrixes, for example, the Gaussian random matrix and 0-1 random matrix, we obtain some conclusions. Furthermore, for Gaussian random matrix with fewer rows than columns, we prove that its spark equals to the number of its rows plus one with probability 1. For general matrix, two methods are given to compute its spark. One is the method of directly searching and the other is the method of dual-tree searching. By simulating 24 Gaussian random matrixes and 18 0-1 random matrixes, we tested the computation time of these two methods. Numerical results showed that the dual-tree searching method had higher efficiency than directly searching, especially for those matrixes which has as much as rows and columns.

A Comparison of Methods for Estimating the Determinant of High-Dimensional Covariance Matrix.

PubMed

Hu, Zongliang; Dong, Kai; Dai, Wenlin; Tong, Tiejun

2017-09-21

The determinant of the covariance matrix for high-dimensional data plays an important role in statistical inference and decision. It has many real applications including statistical tests and information theory. Due to the statistical and computational challenges with high dimensionality, little work has been proposed in the literature for estimating the determinant of high-dimensional covariance matrix. In this paper, we estimate the determinant of the covariance matrix using some recent proposals for estimating high-dimensional covariance matrix. Specifically, we consider a total of eight covariance matrix estimation methods for comparison. Through extensive simulation studies, we explore and summarize some interesting comparison results among all compared methods. We also provide practical guidelines based on the sample size, the dimension, and the correlation of the data set for estimating the determinant of high-dimensional covariance matrix. Finally, from a perspective of the loss function, the comparison study in this paper may also serve as a proxy to assess the performance of the covariance matrix estimation.

Finite-range Coulomb gas models of banded random matrices and quantum kicked rotors

NASA Astrophysics Data System (ADS)

Pandey, Akhilesh; Kumar, Avanish; Puri, Sanjay

2017-11-01

Dyson demonstrated an equivalence between infinite-range Coulomb gas models and classical random matrix ensembles for the study of eigenvalue statistics. We introduce finite-range Coulomb gas (FRCG) models via a Brownian matrix process, and study them analytically and by Monte Carlo simulations. These models yield new universality classes, and provide a theoretical framework for the study of banded random matrices (BRMs) and quantum kicked rotors (QKRs). We demonstrate that, for a BRM of bandwidth b and a QKR of chaos parameter α , the appropriate FRCG model has the effective range d =b2/N =α2/N , for large N matrix dimensionality. As d increases, there is a transition from Poisson to classical random matrix statistics.

A simple water model in the presence of inert Lennard-Jones obstacles II: the hydrophobic effect

NASA Astrophysics Data System (ADS)

Kurtjak, Mario; Urbic, Tomaz

2015-04-01

Using Monte Carlo computer simulations, hydrophobic effect for a non-polar particle with the diameter of a water molecule was studied in water, confined within a disordered matrix. Freely mobile two-dimensional Mercedes-Benz water was put in a disordered, but fixed, matrix of Lennard-Jones disks. Influence of temperature and matrix properties on the thermodynamic quantities of a non-polar solute solvation was studied. The hydrophobic effect is changed by the presence of the obstacles. Smaller matrix particles change the solute-water structure and thermodynamics drastically, as it was also observed for the properties of pure confined water. The study is bringing new scientific important observations in understanding the role of hydrophobic forces under confinement.

Finite-range Coulomb gas models of banded random matrices and quantum kicked rotors.

PubMed

Pandey, Akhilesh; Kumar, Avanish; Puri, Sanjay

2017-11-01

Dyson demonstrated an equivalence between infinite-range Coulomb gas models and classical random matrix ensembles for the study of eigenvalue statistics. We introduce finite-range Coulomb gas (FRCG) models via a Brownian matrix process, and study them analytically and by Monte Carlo simulations. These models yield new universality classes, and provide a theoretical framework for the study of banded random matrices (BRMs) and quantum kicked rotors (QKRs). We demonstrate that, for a BRM of bandwidth b and a QKR of chaos parameter α, the appropriate FRCG model has the effective range d=b^{2}/N=α^{2}/N, for large N matrix dimensionality. As d increases, there is a transition from Poisson to classical random matrix statistics.

A virtual surgical training system that simulates cutting of soft tissue using a modified pre-computed elastic model.

PubMed

Toe, Kyaw Kyar; Huang, Weimin; Yang, Tao; Duan, Yuping; Zhou, Jiayin; Su, Yi; Teo, Soo-Kng; Kumar, Selvaraj Senthil; Lim, Calvin Chi-Wan; Chui, Chee Kong; Chang, Stephen

2015-08-01

This work presents a surgical training system that incorporates cutting operation of soft tissue simulated based on a modified pre-computed linear elastic model in the Simulation Open Framework Architecture (SOFA) environment. A precomputed linear elastic model used for the simulation of soft tissue deformation involves computing the compliance matrix a priori based on the topological information of the mesh. While this process may require a few minutes to several hours, based on the number of vertices in the mesh, it needs only to be computed once and allows real-time computation of the subsequent soft tissue deformation. However, as the compliance matrix is based on the initial topology of the mesh, it does not allow any topological changes during simulation, such as cutting or tearing of the mesh. This work proposes a way to modify the pre-computed data by correcting the topological connectivity in the compliance matrix, without re-computing the compliance matrix which is computationally expensive.

Linking matrices in systems with periodic boundary conditions

NASA Astrophysics Data System (ADS)

Panagiotou, Eleni; Millett, Kenneth C.

2018-06-01

We study the linking matrix, a measure of entanglement for a collection of closed or open chains in 3-space based on the Gauss linking number. Periodic boundary conditions (PBC) are often used in the simulation of physical systems of filaments. To measure entanglement of closed or open chains in systems employing PBC we use the periodic linking matrix, based on the periodic linking number, defined in Panagiotou (2015 J. Comput. Phys. 300 533–73). We study the properties of the periodic linking matrix as a function of cell size. We provide analytical results concerning the eigenvalues of the periodic linking matrix and show that some of them are invariant of cell-size.

Modeling and simulation of the debonding process of composite solid propellants

NASA Astrophysics Data System (ADS)

Feng, Tao; Xu, Jin-sheng; Han, Long; Chen, Xiong

2017-07-01

In order to study the damage evolution law of composite solid propellants, the molecular dynamics particle filled algorithm was used to establish the mesoscopic structure model of HTPB(Hydroxyl-terminated polybutadiene) propellants. The cohesive element method was employed for the adhesion interface between AP(Ammonium perchlorate) particle and HTPB matrix and the bilinear cohesive zone model was used to describe the mechanical response of the interface elements. The inversion analysis method based on Hooke-Jeeves optimization algorithm was employed to identify the parameters of cohesive zone model(CZM) of the particle/binder interface. Then, the optimized parameters were applied to the commercial finite element software ABAQUS to simulate the damage evolution process for AP particle and HTPB matrix, including the initiation, development, gathering and macroscopic crack. Finally, the stress-strain simulation curve was compared with the experiment curves. The result shows that the bilinear cohesive zone model can accurately describe the debonding and fracture process between the AP particles and HTPB matrix under the uniaxial tension loading.

A gastro-resistant ovalbumin bi-layered mini-tablet-in-tablet system for the delivery of Lactobacillus acidophilus probiotic to simulated human intestinal and colon conditions.

PubMed

Govender, Mershen; Choonara, Yahya Essop; van Vuuren, Sandy; Kumar, Pradeep; du Toit, Lisa Claire; Pillay, Viness

2015-07-01

The viability of probiotic bacteria during formulation processes and delivery is vital to ensure health benefits. This study focuses on the use of gastro-resistant denatured ovalbumin for the targeted delivery of probiotic Lactobacillus acidophilus to simulated human intestinal and colon conditions through a bi-layered mini-tablet-in-tablet system (BMTTS). The BMTTS consists of two gastro-resistant ovalbumin mini-tablets containing L. acidophilus suspended in lactose and eudragit S100 for targeted intestinal and colonic delivery respectively. Luminescence has been utilized to ensure probiotic viability during formulation processes in addition to determining all probiotic release profiles. The mechanism of probiotic release from the ovalbumin matrix was ascertained using mathematical modelling and molecular docking studies. Magnetic resonance imaging and differential scanning calorimetry are also included as part of the in-vitro characterization of the ovalbumin system. The BMTTS was effective in the delivery of L. acidophilus to simulated human intestinal and colon conditions. Formulation processes were furthermore determined to maintain probiotic viability. Statistical analysis of the release data noted a significant effect of pH denaturation on the release properties of ovalbumin. Magnetic resonance imaging results have indicated a decrease in ovalbumin matrix size upon exposure to simulated intestinal fluid. Molecular docking studies carried out depicted the interaction and binding positions inherent to the ovalbumin-pancreatic trypsin interaction complex indicating the possible enzymatic degradation of ovalbumin leading to the release of the probiotic from the protein matrix. The BMTTS has been determined to be effective in the protection and delivery of probiotic L. acidophilus to simulated human intestinal and colonic conditions. Molecular docking analysis has noted that pancreatin exerts a significant effect on probiotic release from the gastro-resistant ovalbumin matrix. © 2015 Royal Pharmaceutical Society.

Refractive index inversion based on Mueller matrix method

NASA Astrophysics Data System (ADS)

Fan, Huaxi; Wu, Wenyuan; Huang, Yanhua; Li, Zhaozhao

2016-03-01

Based on Stokes vector and Jones vector, the correlation between Mueller matrix elements and refractive index was studied with the result simplified, and through Mueller matrix way, the expression of refractive index inversion was deduced. The Mueller matrix elements, under different incident angle, are simulated through the expression of specular reflection so as to analyze the influence of the angle of incidence and refractive index on it, which is verified through the measure of the Mueller matrix elements of polished metal surface. Research shows that, under the condition of specular reflection, the result of Mueller matrix inversion is consistent with the experiment and can be used as an index of refraction of inversion method, and it provides a new way for target detection and recognition technology.

Using molecular dynamics simulations and finite element method to study the mechanical properties of nanotube reinforced polyethylene and polyketone

NASA Astrophysics Data System (ADS)

Rouhi, S.; Alizadeh, Y.; Ansari, R.; Aryayi, M.

2015-09-01

Molecular dynamics simulations are used to study the mechanical behavior of single-walled carbon nanotube reinforced composites. Polyethylene and polyketone are selected as the polymer matrices. The effects of nanotube atomic structure and diameter on the mechanical properties of polymer matrix nanocomposites are investigated. It is shown that although adding nanotube to the polymer matrix raises the longitudinal elastic modulus significantly, the transverse tensile and shear moduli do not experience important change. As the previous finite element models could not be used for polymer matrices with the atom types other than carbon, molecular dynamics simulations are used to propose a finite element model which can be used for any polymer matrices. It is shown that this model can predict Young’s modulus with an acceptable accuracy.

The Performance of the Linear Logistic Test Model When the Q-Matrix Is Misspecified: A Simulation Study

ERIC Educational Resources Information Center

MacDonald, George T.

2014-01-01

A simulation study was conducted to explore the performance of the linear logistic test model (LLTM) when the relationships between items and cognitive components were misspecified. Factors manipulated included percent of misspecification (0%, 1%, 5%, 10%, and 15%), form of misspecification (under-specification, balanced misspecification, and…

Hierarchical Simulation of Hot Composite Structures

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Murthy, P. L. N.; Singhal, S. N.

1993-01-01

Computational procedures are described to simulate the thermal and mechanical behavior of high temperature metal matrix composites (HT-MMC) in the following three broad areas: (1) Behavior of HT-MMC's from micromechanics to laminate via Metal Matrix Composite Analyzer (METCAN), (2) tailoring of HT-MMC behavior for optimum specific performance via Metal Matrix Laminate Tailoring (MMLT), and (3) HT-MMC structural response for hot structural components via High Temperature Composite Analyzer (HITCAN). Representative results from each area are presented to illustrate the effectiveness of computational simulation procedures. The sample case results show that METCAN can be used to simulate material behavior such as strength, stress-strain response, and cyclic life in HTMMC's; MMLT can be used to tailor the fabrication process for optimum performance such as that for in-service load carrying capacity of HT-MMC's; and HITCAN can be used to evaluate static fracture and fatigue life of hot pressurized metal matrix composite rings.

A new lumped-parameter approach to simulating flow processes in unsaturated dual-porosity media

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

Zimmerman, R.W.; Hadgu, T.; Bodvarsson, G.S.

We have developed a new lumped-parameter dual-porosity approach to simulating unsaturated flow processes in fractured rocks. Fluid flow between the fracture network and the matrix blocks is described by a nonlinear equation that relates the imbibition rate to the local difference in liquid-phase pressure between the fractures and the matrix blocks. This equation is a generalization of the Warren-Root equation, but unlike the Warren-Root equation, is accurate in both the early and late time regimes. The fracture/matrix interflow equation has been incorporated into a computational module, compatible with the TOUGH simulator, to serve as a source/sink term for fracture elements.more » The new approach achieves accuracy comparable to simulations in which the matrix blocks are discretized, but typically requires an order of magnitude less computational time.« less

Case Studies of Software Development Tools for Parallel Architectures

DTIC Science & Technology

1993-06-01

Simulation ............................................. 29 4.7.3 Visualization...autonomous entities, each with its own state and set of behaviors, as in simulation , tracking, or Battle Management. Because C2 applications are often... simulation , that is used to help the developer solve the problems. The new tool/problem solution matrix is structured in terms of the software development

Detection of extracellular matrix modification in cancer models with inverse spectroscopic optical coherence tomography

NASA Astrophysics Data System (ADS)

Spicer, Graham L. C.; Azarin, Samira M.; Yi, Ji; Young, Scott T.; Ellis, Ronald; Bauer, Greta M.; Shea, Lonnie D.; Backman, Vadim

2016-10-01

In cancer biology, there has been a recent effort to understand tumor formation in the context of the tissue microenvironment. In particular, recent progress has explored the mechanisms behind how changes in the cell-extracellular matrix ensemble influence progression of the disease. The extensive use of in vitro tissue culture models in simulant matrix has proven effective at studying such interactions, but modalities for non-invasively quantifying aspects of these systems are scant. We present the novel application of an imaging technique, Inverse Spectroscopic Optical Coherence Tomography, for the non-destructive measurement of in vitro biological samples during matrix remodeling. Our findings indicate that the nanoscale-sensitive mass density correlation shape factor D of cancer cells increases in response to a more crosslinked matrix. We present a facile technique for the non-invasive, quantitative study of the micro- and nano-scale structure of the extracellular matrix and its host cells.

Generalized design of a zero-geometric-loss, astigmatism-free, modified four-objective multipass matrix system.

PubMed

Guo, Yin; Sun, LiQun; Yang, Zheng; Liu, Zilong

2016-02-20

During this study we constructed a generalized parametric modified four-objective multipass matrix system (MMS). We used an optical system comprising four asymmetrical spherical mirrors to improve the alignment process. The use of a paraxial equation for the design of the front transfer optics yielded the initial condition for modeling our MMS. We performed a ray tracing simulation to calculate the significant aberration of the system (astigmatism). Based on the calculated meridional and sagittal focus positions, the complementary focusing mirror was easily designed to provide an output beam free of astigmatism. We have presented an example of a 108-transit multipass system (5×7 matrix arrangement) with a relatively larger numerical aperture source (xenon light source). The whole system exhibits zero theoretical geometrical loss when simulated with Zemax software. The MMS construction strategy described in this study provides an anastigmatic output beam and the generalized approach to design a controllable matrix spot pattern on the field mirrors. Asymmetrical reflective mirrors aid in aligning the whole system with high efficiency. With the generalized design strategy in terms of optics configuration and asymmetrical fabrication method in this paper, other kinds of multipass matrix system coupled with different sources and detector systems also can be achieved.

Precision matrix expansion - efficient use of numerical simulations in estimating errors on cosmological parameters

NASA Astrophysics Data System (ADS)

Friedrich, Oliver; Eifler, Tim

2018-01-01

Computing the inverse covariance matrix (or precision matrix) of large data vectors is crucial in weak lensing (and multiprobe) analyses of the large-scale structure of the Universe. Analytically computed covariances are noise-free and hence straightforward to invert; however, the model approximations might be insufficient for the statistical precision of future cosmological data. Estimating covariances from numerical simulations improves on these approximations, but the sample covariance estimator is inherently noisy, which introduces uncertainties in the error bars on cosmological parameters and also additional scatter in their best-fitting values. For future surveys, reducing both effects to an acceptable level requires an unfeasibly large number of simulations. In this paper we describe a way to expand the precision matrix around a covariance model and show how to estimate the leading order terms of this expansion from simulations. This is especially powerful if the covariance matrix is the sum of two contributions, C = A+B, where A is well understood analytically and can be turned off in simulations (e.g. shape noise for cosmic shear) to yield a direct estimate of B. We test our method in mock experiments resembling tomographic weak lensing data vectors from the Dark Energy Survey (DES) and the Large Synoptic Survey Telescope (LSST). For DES we find that 400 N-body simulations are sufficient to achieve negligible statistical uncertainties on parameter constraints. For LSST this is achieved with 2400 simulations. The standard covariance estimator would require >105 simulations to reach a similar precision. We extend our analysis to a DES multiprobe case finding a similar performance.

Quantum simulation of an ultrathin body field-effect transistor with channel imperfections

NASA Astrophysics Data System (ADS)

Vyurkov, V.; Semenikhin, I.; Filippov, S.; Orlikovsky, A.

2012-04-01

An efficient program for the all-quantum simulation of nanometer field-effect transistors is elaborated. The model is based on the Landauer-Buttiker approach. Our calculation of transmission coefficients employs a transfer-matrix technique involving the arbitrary precision (multiprecision) arithmetic to cope with evanescent modes. Modified in such way, the transfer-matrix technique turns out to be much faster in practical simulations than that of scattering-matrix. Results of the simulation demonstrate the impact of realistic channel imperfections (random charged centers and wall roughness) on transistor characteristics. The Landauer-Buttiker approach is developed to incorporate calculation of the noise at an arbitrary temperature. We also validate the ballistic Landauer-Buttiker approach for the usual situation when heavily doped contacts are indispensably included into the simulation region.

Open source Matrix Product States: Opening ways to simulate entangled many-body quantum systems in one dimension

NASA Astrophysics Data System (ADS)

Jaschke, Daniel; Wall, Michael L.; Carr, Lincoln D.

2018-04-01

Numerical simulations are a powerful tool to study quantum systems beyond exactly solvable systems lacking an analytic expression. For one-dimensional entangled quantum systems, tensor network methods, amongst them Matrix Product States (MPSs), have attracted interest from different fields of quantum physics ranging from solid state systems to quantum simulators and quantum computing. Our open source MPS code provides the community with a toolset to analyze the statics and dynamics of one-dimensional quantum systems. Here, we present our open source library, Open Source Matrix Product States (OSMPS), of MPS methods implemented in Python and Fortran2003. The library includes tools for ground state calculation and excited states via the variational ansatz. We also support ground states for infinite systems with translational invariance. Dynamics are simulated with different algorithms, including three algorithms with support for long-range interactions. Convenient features include built-in support for fermionic systems and number conservation with rotational U(1) and discrete Z2 symmetries for finite systems, as well as data parallelism with MPI. We explain the principles and techniques used in this library along with examples of how to efficiently use the general interfaces to analyze the Ising and Bose-Hubbard models. This description includes the preparation of simulations as well as dispatching and post-processing of them.

Transfer matrix method for four-flux radiative transfer.

PubMed

Slovick, Brian; Flom, Zachary; Zipp, Lucas; Krishnamurthy, Srini

2017-07-20

We develop a transfer matrix method for four-flux radiative transfer, which is ideally suited for studying transport through multiple scattering layers. The model predicts the specular and diffuse reflection and transmission of multilayer composite films, including interface reflections, for diffuse or collimated incidence. For spherical particles in the diffusion approximation, we derive closed-form expressions for the matrix coefficients and show remarkable agreement with numerical Monte Carlo simulations for a range of absorption values and film thicknesses, and for an example multilayer slab.

Machine learning in sentiment reconstruction of the simulated stock market

NASA Astrophysics Data System (ADS)

Goykhman, Mikhail; Teimouri, Ali

2018-02-01

In this paper we continue the study of the simulated stock market framework defined by the driving sentiment processes. We focus on the market environment driven by the buy/sell trading sentiment process of the Markov chain type. We apply the methodology of the Hidden Markov Models and the Recurrent Neural Networks to reconstruct the transition probabilities matrix of the Markov sentiment process and recover the underlying sentiment states from the observed stock price behavior. We demonstrate that the Hidden Markov Model can successfully recover the transition probabilities matrix for the hidden sentiment process of the Markov Chain type. We also demonstrate that the Recurrent Neural Network can successfully recover the hidden sentiment states from the observed simulated stock price time series.

Computationally efficient modeling and simulation of large scale systems

NASA Technical Reports Server (NTRS)

Jain, Jitesh (Inventor); Cauley, Stephen F. (Inventor); Li, Hong (Inventor); Koh, Cheng-Kok (Inventor); Balakrishnan, Venkataramanan (Inventor)

2010-01-01

A method of simulating operation of a VLSI interconnect structure having capacitive and inductive coupling between nodes thereof. A matrix X and a matrix Y containing different combinations of passive circuit element values for the interconnect structure are obtained where the element values for each matrix include inductance L and inverse capacitance P. An adjacency matrix A associated with the interconnect structure is obtained. Numerical integration is used to solve first and second equations, each including as a factor the product of the inverse matrix X.sup.1 and at least one other matrix, with first equation including X.sup.1Y, X.sup.1A, and X.sup.1P, and the second equation including X.sup.1A and X.sup.1P.

Can Condensing Organic Aerosols Lead to Less Cloud Particles?

NASA Astrophysics Data System (ADS)

Gao, C. Y.; Tsigaridis, K.; Bauer, S.

2017-12-01

We examined the impact of condensing organic aerosols on activated cloud number concentration in a new aerosol microphysics box model, MATRIX-VBS. The model includes the volatility-basis set (VBS) framework in an aerosol microphysical scheme MATRIX (Multiconfiguration Aerosol TRacker of mIXing state) that resolves aerosol mass and number concentrations and aerosol mixing state. Preliminary results show that by including the condensation of organic aerosols, the new model (MATRIX-VBS) has less activated particles compared to the original model (MATRIX), which treats organic aerosols as non-volatile. Parameters such as aerosol chemical composition, mass and number concentrations, and particle sizes which affect activated cloud number concentration are thoroughly evaluated via a suite of Monte-Carlo simulations. The Monte-Carlo simulations also provide information on which climate-relevant parameters play a critical role in the aerosol evolution in the atmosphere. This study also helps simplifying the newly developed box model which will soon be implemented in the global model GISS ModelE as a module.

Matrix product algorithm for stochastic dynamics on networks applied to nonequilibrium Glauber dynamics

NASA Astrophysics Data System (ADS)

Barthel, Thomas; De Bacco, Caterina; Franz, Silvio

2018-01-01

We introduce and apply an efficient method for the precise simulation of stochastic dynamical processes on locally treelike graphs. Networks with cycles are treated in the framework of the cavity method. Such models correspond, for example, to spin-glass systems, Boolean networks, neural networks, or other technological, biological, and social networks. Building upon ideas from quantum many-body theory, our approach is based on a matrix product approximation of the so-called edge messages—conditional probabilities of vertex variable trajectories. Computation costs and accuracy can be tuned by controlling the matrix dimensions of the matrix product edge messages (MPEM) in truncations. In contrast to Monte Carlo simulations, the algorithm has a better error scaling and works for both single instances as well as the thermodynamic limit. We employ it to examine prototypical nonequilibrium Glauber dynamics in the kinetic Ising model. Because of the absence of cancellation effects, observables with small expectation values can be evaluated accurately, allowing for the study of decay processes and temporal correlations.

Formation and emission mechanisms of Ag nanoclusters in the Ar matrix assembly cluster source

NASA Astrophysics Data System (ADS)

Zhao, Junlei; Cao, Lu; Palmer, Richard E.; Nordlund, Kai; Djurabekova, Flyura

2017-11-01

In this paper, we study the mechanisms of growth of Ag nanoclusters in a solid Ar matrix and the emission of these nanoclusters from the matrix by a combination of experimental and theoretical methods. The molecular dynamics simulations show that the cluster growth mechanism can be described as "thermal spike-enhanced clustering" in multiple sequential ion impact events. We further show that experimentally observed large sputtered metal clusters cannot be formed by direct sputtering of Ag mixed in the Ar. Instead, we describe the mechanism of emission of the metal nanocluster that, at first, is formed in the cryogenic matrix due to multiple ion impacts, and then is emitted as a result of the simultaneous effects of interface boiling and spring force. We also develop an analytical model describing this size-dependent cluster emission. The model bridges the atomistic simulations and experimental time and length scales, and allows increasing the controllability of fast generation of nanoclusters in experiments with a high production rate.

Computationally Efficient Modeling and Simulation of Large Scale Systems

NASA Technical Reports Server (NTRS)

Jain, Jitesh (Inventor); Koh, Cheng-Kok (Inventor); Balakrishnan, Vankataramanan (Inventor); Cauley, Stephen F (Inventor); Li, Hong (Inventor)

2014-01-01

A system for simulating operation of a VLSI interconnect structure having capacitive and inductive coupling between nodes thereof, including a processor, and a memory, the processor configured to perform obtaining a matrix X and a matrix Y containing different combinations of passive circuit element values for the interconnect structure, the element values for each matrix including inductance L and inverse capacitance P, obtaining an adjacency matrix A associated with the interconnect structure, storing the matrices X, Y, and A in the memory, and performing numerical integration to solve first and second equations.

Reconfigurable Control with Neural Network Augmentation for a Modified F-15 Aircraft

NASA Technical Reports Server (NTRS)

Burken, John J.

2007-01-01

This paper describes the performance of a simplified dynamic inversion controller with neural network supplementation. This 6 DOF (Degree-of-Freedom) simulation study focuses on the results with and without adaptation of neural networks using a simulation of the NASA modified F-15 which has canards. One area of interest is the performance of a simulated surface failure while attempting to minimize the inertial cross coupling effect of a [B] matrix failure (a control derivative anomaly associated with a jammed or missing control surface). Another area of interest and presented is simulated aerodynamic failures ([A] matrix) such as a canard failure. The controller uses explicit models to produce desired angular rate commands. The dynamic inversion calculates the necessary surface commands to achieve the desired rates. The simplified dynamic inversion uses approximate short period and roll axis dynamics. Initial results indicated that the transient response for a [B] matrix failure using a Neural Network (NN) improved the control behavior when compared to not using a neural network for a given failure, However, further evaluation of the controller was comparable, with objections io the cross coupling effects (after changes were made to the controller). This paper describes the methods employed to reduce the cross coupling effect and maintain adequate tracking errors. The IA] matrix failure results show that control of the aircraft without adaptation is more difficult [leas damped) than with active neural networks, Simulation results show Neural Network augmentation of the controller improves performance in terms of backing error and cross coupling reduction and improved performance with aerodynamic-type failures.

Massive data compression for parameter-dependent covariance matrices

NASA Astrophysics Data System (ADS)

Heavens, Alan F.; Sellentin, Elena; de Mijolla, Damien; Vianello, Alvise

2017-12-01

We show how the massive data compression algorithm MOPED can be used to reduce, by orders of magnitude, the number of simulated data sets which are required to estimate the covariance matrix required for the analysis of Gaussian-distributed data. This is relevant when the covariance matrix cannot be calculated directly. The compression is especially valuable when the covariance matrix varies with the model parameters. In this case, it may be prohibitively expensive to run enough simulations to estimate the full covariance matrix throughout the parameter space. This compression may be particularly valuable for the next generation of weak lensing surveys, such as proposed for Euclid and Large Synoptic Survey Telescope, for which the number of summary data (such as band power or shear correlation estimates) is very large, ∼104, due to the large number of tomographic redshift bins which the data will be divided into. In the pessimistic case where the covariance matrix is estimated separately for all points in an Monte Carlo Markov Chain analysis, this may require an unfeasible 109 simulations. We show here that MOPED can reduce this number by a factor of 1000, or a factor of ∼106 if some regularity in the covariance matrix is assumed, reducing the number of simulations required to a manageable 103, making an otherwise intractable analysis feasible.

A comparison of likelihood ratio tests and Rao's score test for three separable covariance matrix structures.

PubMed

Filipiak, Katarzyna; Klein, Daniel; Roy, Anuradha

2017-01-01

The problem of testing the separability of a covariance matrix against an unstructured variance-covariance matrix is studied in the context of multivariate repeated measures data using Rao's score test (RST). The RST statistic is developed with the first component of the separable structure as a first-order autoregressive (AR(1)) correlation matrix or an unstructured (UN) covariance matrix under the assumption of multivariate normality. It is shown that the distribution of the RST statistic under the null hypothesis of any separability does not depend on the true values of the mean or the unstructured components of the separable structure. A significant advantage of the RST is that it can be performed for small samples, even smaller than the dimension of the data, where the likelihood ratio test (LRT) cannot be used, and it outperforms the standard LRT in a number of contexts. Monte Carlo simulations are then used to study the comparative behavior of the null distribution of the RST statistic, as well as that of the LRT statistic, in terms of sample size considerations, and for the estimation of the empirical percentiles. Our findings are compared with existing results where the first component of the separable structure is a compound symmetry (CS) correlation matrix. It is also shown by simulations that the empirical null distribution of the RST statistic converges faster than the empirical null distribution of the LRT statistic to the limiting χ 2 distribution. The tests are implemented on a real dataset from medical studies. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Simulation of naturally fractured reservoirs

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

Saidi, A.M.

1983-11-01

A three-dimensional, three-phase reservoir simulator was developed to study the behavior of fully or partially fractured reservoirs. It is also demonstrated, that when a fractured reservoir is subject to a relatively large rate of pressure drop and/or it composed of relatively large blocks, the pseudo steady-state pressure concept gives large errors as compared with transient fromulation. In addition, when gravity drainage and imbibitum processes, which is the most important mechanism in the fractured reservoirs, are represented by a ''lumped parameter'' even larger errors can be produced in exchange flow between matrix and fractures. For these reasons, the matrix blocks aremore » gridded and the transfer between matrix and fractures are calculated using pressure and diffusion transient concept. In this way the gravity drainage is also calculated accurately. As the matrix-fracture exchange flow depends on the location of each matrix grid relative to the GOC and/or WOC in fracture, the exchange flow equation are derived and given for each possible case. The differential equation describing the flow of water, oil, and gas within the matrix and fracture system, each of which may contain six unknowns, are presented. The two sets of equations are solved implicitly for pressure water, and gas stauration in both matrix and fractures. The first twenty two years of the history of Haft Kel field was successfully matched with this model and the results are included.« less

Numerical examination of the factors controlling DNAPL migration through a single fracture.

PubMed

Reynolds, D A; Kueper, B H

2002-01-01

The migration of five dense nonaqueous phase liquids (DNAPLs) through a single fracture in a clay aquitard was numerically simulated with the use of a compositional simulator. The effects of fracture aperture, fracture dip, matrix porosity, and matrix organic carbon content on the migration of chlorobenzene, 1,2-dichloroethylene, trichloroethylene, tetra-chloroethylene, and 1,2-dibromoethane were examined. Boundary conditions were chosen such that DNAPL entry into the system was allowed to vary according to the stresses applied. The aperture is the most important factor of those studied controlling the migration rate of DNAPL through a single fracture embedded in a clay matrix. Loss of mass to the matrix through diffusion does not significantly retard the migration rate of the DNAPL, particularly in larger aperture fractures (e.g., 50 microm). With time, the ratio of diffusive loss to the matrix to DNAPL flux into the fracture approaches an asymptotic value lower than unity. The implication is that matrix diffusion cannot arrest the migration of DNAPL in a single fracture. The complex relationships between density, viscosity, and solubility that, to some extent, govern the migration of DNAPL through these systems prevent accurate predictions without the use of numerical models. The contamination potential of the migrating DNAPL is significantly increased through the transfer of mass to the matrix. The occurrence of opposite concentration gradients within the matrix can cause dissolved phase contamination to exist in the system for more than 1000 years after the DNAPL has been completely removed from the fracture.

INITIAL ANALYSIS OF TRANSIENT POWER TIME LAG DUE TO HETEROGENEITY WITHIN THE TREAT FUEL MATRIX.

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

D.M. Wachs; A.X. Zabriskie, W.R. Marcum

2014-06-01

The topic Nuclear Safety encompasses a broad spectrum of focal areas within the nuclear industry; one specific aspect centers on the performance and integrity of nuclear fuel during a reactivity insertion accident (RIA). This specific accident has proven to be fundamentally difficult to theoretically characterize due to the numerous empirically driven characteristics that quantify the fuel and reactor performance. The Transient Reactor Test (TREAT) facility was designed and operated to better understand fuel behavior under extreme (i.e. accident) conditions; it was shutdown in 1994. Recently, efforts have been underway to commission the TREAT facility to continue testing of advanced accidentmore » tolerant fuels (i.e. recently developed fuel concepts). To aid in the restart effort, new simulation tools are being used to investigate the behavior of nuclear fuels during facility’s transient events. This study focuses specifically on the characterizing modeled effects of fuel particles within the fuel matrix of the TREAT. The objective of this study was to (1) identify the impact of modeled heterogeneity within the fuel matrix during a transient event, and (2) demonstrate acceptable modeling processes for the purpose of TREAT safety analyses, specific to fuel matrix and particle size. Hypothetically, a fuel that is dominantly heterogeneous will demonstrate a clearly different temporal heating response to that of a modeled homogeneous fuel. This time difference is a result of the uniqueness of the thermal diffusivity within the fuel particle and fuel matrix. Using MOOSE/BISON to simulate the temperature time-lag effect of fuel particle diameter during a transient event, a comparison of the average graphite moderator temperature surrounding a spherical particle of fuel was made for both types of fuel simulations. This comparison showed that at a given time and with a specific fuel particle diameter, the fuel particle (heterogeneous) simulation and the homogeneous simulation were related by a multiplier relative to the average moderator temperature. As time increases the multiplier is comparable to the factor found in a previous analytical study from literature. The implementation of this multiplier and the method of analysis may be employed to remove assumptions and increase fidelity for future research on the effect of fuel particles during transient events.« less

Matrix-Embedded Cytokines to Simulate Osteoarthritis-Like Cartilage Microenvironments

PubMed Central

Murab, Sumit; Chameettachal, Shibu; Bhattacharjee, Maumita; Das, Sanskrita; Kaplan, David L.

2013-01-01

In vivo, cytokines noncovalently bind to the extracellular matrix (ECM), to facilitate intimate interactions with cellular receptors and potentiate biological activity. Development of a biomaterial that simulates this type of physiological binding and function is an exciting proposition for designing controlled advanced delivery systems for simulating in vivo conditions in vitro. We have decorated silk protein with sulfonated moieties through diazonium coupling reactions to noncovalently immobilize pro-inflammatory cytokines interleukin-1 beta (IL-1β) and tumor necrosis factor alpha (TNF-α) in such a biomimetic manner. After adsorption of the cytokines to the diazonium-modified silk matrix, constant release of cytokines up to at least 3 days was demonstrated, as an initial step to simulate an osteoarthritic (OA) microenvironment in vitro. Matrix-embedded cytokines induced the formation of multiple elongated processes in chondrocytes in vitro, akin to what is seen in OA cartilage in vivo. Gene expression profiles with this in vitro tissue model of OA showed significant similarities to profiles from explanted OA cartilage tissues collected from patients who underwent total knee replacement surgery. The common markers of OA, including COL, MMP, TIMP, ADAMTS, and metallothioneins, were upregulated at least 35-fold in the in vitro model when compared to the control—non-OA in vitro generated tissue-engineered cartilage. The microarray data were validated by reverse transcriptase–polymerase chain reaction. Mechanistically, protein interaction studies indicated that TNF-α and IL-1β synergistically controlled the equilibrium between MMPs and their inhibitors, TIMPs, resulting in ECM degradation through the MAPK pathway. This study offers a promising initial step toward establishing a relevant in vitro OA disease model, which can be further modified to assess signaling mechanisms, responses to cell or drug treatments and patient-specific features. PMID:23470228

A New Low Temperature Polycrystalline Silicon Thin Film Transistor Pixel Circuit for Active Matrix Organic Light Emitting Diode

NASA Astrophysics Data System (ADS)

Ching-Lin Fan,; Yi-Yan Lin,; Jyu-Yu Chang,; Bo-Jhang Sun,; Yan-Wei Liu,

2010-06-01

This study presents one novel compensation pixel design and driving method for active matrix organic light-emitting diode (AMOLED) displays that use low-temperature polycrystalline silicon thin-film transistors (LTPS-TFTs) with a voltage feed-back method and the simulation results are proposed and verified by SPICE simulator. The measurement and simulation of LTPS TFT characteristics demonstrate the good fitting result. The proposed circuit consists of four TFTs and two capacitors with an additional signal line. The error rates of OLED anode voltage variation are below 0.3% under the threshold voltage deviation of driving TFT (Δ VTH = ± 0.33 V). The simulation results show that the pixel design can improve the display image non-uniformity by compensating the threshold voltage deviation of driving TFT and the degradation of OLED threshold voltage at the same time.

A New Low Temperature Polycrystalline Silicon Thin Film Transistor Pixel Circuit for Active Matrix Organic Light Emitting Diode

NASA Astrophysics Data System (ADS)

Fan, Ching-Lin; Lin, Yi-Yan; Chang, Jyu-Yu; Sun, Bo-Jhang; Liu, Yan-Wei

2010-06-01

This study presents one novel compensation pixel design and driving method for active matrix organic light-emitting diode (AMOLED) displays that use low-temperature polycrystalline silicon thin-film transistors (LTPS-TFTs) with a voltage feed-back method and the simulation results are proposed and verified by SPICE simulator. The measurement and simulation of LTPS TFT characteristics demonstrate the good fitting result. The proposed circuit consists of four TFTs and two capacitors with an additional signal line. The error rates of OLED anode voltage variation are below 0.3% under the threshold voltage deviation of driving TFT (ΔVTH = ±0.33 V). The simulation results show that the pixel design can improve the display image non-uniformity by compensating the threshold voltage deviation of driving TFT and the degradation of OLED threshold voltage at the same time.

Importance of matrix inelastic deformations in the initial response of magnetic elastomers.

PubMed

Sánchez, Pedro A; Gundermann, Thomas; Dobroserdova, Alla; Kantorovich, Sofia S; Odenbach, Stefan

2018-03-14

Being able to predict and understand the behaviour of soft magnetic materials paves the way to their technological applications. In this study we analyse the magnetic response of soft magnetic elastomers (SMEs) with magnetically hard particles. We present experimental evidence of a difference between the first and next magnetisation loops exhibited by these SMEs, which depends non-monotonically on the interplay between the rigidity of the polymer matrix, its mechanical coupling with the particles, and the magnetic interactions in the system. In order to explain the microstructural mechanism behind this behaviour, we used a minimal computer simulation model whose results evidence the importance of irreversible matrix deformations due to both translations and rotations of the particles. To confirm the simulation findings, computed tomography (CT) was used. We conclude that the initial exposure to the field triggers the inelastic matrix relaxation in the SMEs, as particles attempt to reorient. However, once the necessary degree of freedom is achieved, both the rotations and the magnetisation behaviour become stationary. We expect this scenario not only to be limited to the materials studied here, but also to apply to a broader class of hybrid SMEs.

Importance of matrix inelastic deformations in the initial response of magnetic elastomers

PubMed Central

Gundermann, Thomas; Dobroserdova, Alla; Kantorovich, Sofia S.; Odenbach, Stefan

2018-01-01

Being able to predict and understand the behaviour of soft magnetic materials paves the way to their technological applications. In this study we analyse the magnetic response of soft magnetic elastomers (SMEs) with magnetically hard particles. We present experimental evidence of a difference between the first and next magnetisation loops exhibited by these SMEs, which depends non-monotonically on the interplay between the rigidity of the polymer matrix, its mechanical coupling with the particles, and the magnetic interactions in the system. In order to explain the microstructural mechanism behind this behaviour, we used a minimal computer simulation model whose results evidence the importance of irreversible matrix deformations due to both translations and rotations of the particles. To confirm the simulation findings, computed tomography (CT) was used. We conclude that the initial exposure to the field triggers the inelastic matrix relaxation in the SMEs, as particles attempt to reorient. However, once the necessary degree of freedom is achieved, both the rotations and the magnetisation behaviour become stationary. We expect this scenario not only to be limited to the materials studied here, but also to apply to a broader class of hybrid SMEs. PMID:29493690

The G matrix under fluctuating correlational mutation and selection.

PubMed

Revell, Liam J

2007-08-01

Theoretical quantitative genetics provides a framework for reconstructing past selection and predicting future patterns of phenotypic differentiation. However, the usefulness of the equations of quantitative genetics for evolutionary inference relies on the evolutionary stability of the additive genetic variance-covariance matrix (G matrix). A fruitful new approach for exploring the evolutionary dynamics of G involves the use of individual-based computer simulations. Previous studies have focused on the evolution of the eigenstructure of G. An alternative approach employed in this paper uses the multivariate response-to-selection equation to evaluate the stability of G. In this approach, I measure similarity by the correlation between response-to-selection vectors due to random selection gradients. I analyze the dynamics of G under several conditions of correlational mutation and selection. As found in a previous study, the eigenstructure of G is stabilized by correlational mutation and selection. However, over broad conditions, instability of G did not result in a decreased consistency of the response to selection. I also analyze the stability of G when the correlation coefficients of correlational mutation and selection and the effective population size change through time. To my knowledge, no prior study has used computer simulations to investigate the stability of G when correlational mutation and selection fluctuate. Under these conditions, the eigenstructure of G is unstable under some simulation conditions. Different results are obtained if G matrix stability is assessed by eigenanalysis or by the response to random selection gradients. In this case, the response to selection is most consistent when certain aspects of the eigenstructure of G are least stable and vice versa.

A nonequilibrium model for reactive contaminant transport through fractured porous media: Model development and semianalytical solution

NASA Astrophysics Data System (ADS)

Joshi, Nitin; Ojha, C. S. P.; Sharma, P. K.

2012-10-01

In this study a conceptual model that accounts for the effects of nonequilibrium contaminant transport in a fractured porous media is developed. Present model accounts for both physical and sorption nonequilibrium. Analytical solution was developed using the Laplace transform technique, which was then numerically inverted to obtain solute concentration in the fracture matrix system. The semianalytical solution developed here can incorporate both semi-infinite and finite fracture matrix extent. In addition, the model can account for flexible boundary conditions and nonzero initial condition in the fracture matrix system. The present semianalytical solution was validated against the existing analytical solutions for the fracture matrix system. In order to differentiate between various sorption/transport mechanism different cases of sorption and mass transfer were analyzed by comparing the breakthrough curves and temporal moments. It was found that significant differences in the signature of sorption and mass transfer exists. Applicability of the developed model was evaluated by simulating the published experimental data of Calcium and Strontium transport in a single fracture. The present model simulated the experimental data reasonably well in comparison to the model based on equilibrium sorption assumption in fracture matrix system, and multi rate mass transfer model.

A numerical model for predicting crack path and modes of damage in unidirectional metal matrix composites

NASA Technical Reports Server (NTRS)

Bakuckas, J. G.; Tan, T. M.; Lau, A. C. W.; Awerbuch, J.

1993-01-01

A finite element-based numerical technique has been developed to simulate damage growth in unidirectional composites. This technique incorporates elastic-plastic analysis, micromechanics analysis, failure criteria, and a node splitting and node force relaxation algorithm to create crack surfaces. Any combination of fiber and matrix properties can be used. One of the salient features of this technique is that damage growth can be simulated without pre-specifying a crack path. In addition, multiple damage mechanisms in the forms of matrix cracking, fiber breakage, fiber-matrix debonding and plastic deformation are capable of occurring simultaneously. The prevailing failure mechanism and the damage (crack) growth direction are dictated by the instantaneous near-tip stress and strain fields. Once the failure mechanism and crack direction are determined, the crack is advanced via the node splitting and node force relaxation algorithm. Simulations of the damage growth process in center-slit boron/aluminum and silicon carbide/titanium unidirectional specimens were performed. The simulation results agreed quite well with the experimental observations.

Computational simulation of matrix micro-slip bands in SiC/Ti-15 composite

NASA Technical Reports Server (NTRS)

Mital, S. K.; Lee, H.-J.; Murthy, P. L. N.; Chamis, C. C.

1992-01-01

Computational simulation procedures are used to identify the key deformation mechanisms for (0)(sub 8) and (90)(sub 8) SiC/Ti-15 metal matrix composites. The computational simulation procedures employed consist of a three-dimensional finite-element analysis and a micromechanics based computer code METCAN. The interphase properties used in the analysis have been calibrated using the METCAN computer code with the (90)(sub 8) experimental stress-strain curve. Results of simulation show that although shear stresses are sufficiently high to cause the formation of some slip bands in the matrix concentrated mostly near the fibers, the nonlinearity in the composite stress-strain curve in the case of (90)(sub 8) composite is dominated by interfacial damage, such as microcracks and debonding rather than microplasticity. The stress-strain curve for (0)(sub 8) composite is largely controlled by the fibers and shows only slight nonlinearity at higher strain levels that could be the result of matrix microplasticity.

Metal matrix composite micromechanics: In-situ behavior influence on composite properties

NASA Technical Reports Server (NTRS)

Murthy, P. L. N.; Hopkins, D. A.; Chamis, C. C.

1989-01-01

Recent efforts in computational mechanics methods for simulating the nonlinear behavior of metal matrix composites have culminated in the implementation of the Metal Matrix Composite Analyzer (METCAN) computer code. In METCAN material nonlinearity is treated at the constituent (fiber, matrix, and interphase) level where the current material model describes a time-temperature-stress dependency of the constituent properties in a material behavior space. The composite properties are synthesized from the constituent instantaneous properties by virtue of composite micromechanics and macromechanics models. The behavior of metal matrix composites depends on fabrication process variables, in situ fiber and matrix properties, bonding between the fiber and matrix, and/or the properties of an interphase between the fiber and matrix. Specifically, the influence of in situ matrix strength and the interphase degradation on the unidirectional composite stress-strain behavior is examined. These types of studies provide insight into micromechanical behavior that may be helpful in resolving discrepancies between experimentally observed composite behavior and predicted response.

Efficient Computation Of Manipulator Inertia Matrix

NASA Technical Reports Server (NTRS)

Fijany, Amir; Bejczy, Antal K.

1991-01-01

Improved method for computation of manipulator inertia matrix developed, based on concept of spatial inertia of composite rigid body. Required for implementation of advanced dynamic-control schemes as well as dynamic simulation of manipulator motion. Motivated by increasing demand for fast algorithms to provide real-time control and simulation capability and, particularly, need for faster-than-real-time simulation capability, required in many anticipated space teleoperation applications.

Simulation of Low Velocity Impact Induced Inter- and Intra-Laminar Damage of Composite Beams Based on XFEM

NASA Astrophysics Data System (ADS)

Sun, Wei; Guan, Zhidong; Li, Zengshan

2017-12-01

In this paper, the Inter-Fiber Fracture (IFF) criterion of Puck failure theory based on the eXtended Finite Element Method (XFEM) was implemented in ABAQUS code to predict the intra-laminar crack initiation of unidirectional (UD) composite laminate. The transverse crack path in the matrix can be simulated accurately by the presented method. After the crack initiation, the propagation of the crack is simulated by Cohesive Zoom Model (CZM), in which the displacement discontinuities and stress concentration caused by matrix crack is introduced into the finite element (FE) model. Combined with the usage of the enriched element interface, which can be used to simulate the inter-laminar delamination crack, the Low Velocity Impact (LVI) induced damage of UD composite laminate beam with a typical stacking of composite laminates [05/903]S is studied. A complete crack initiation and propagation process was simulated and the numerical results obtained by the XFEM are consistent with the experimental results.

Trapping hydrogen atoms from a neon-gas matrix: a theoretical simulation.

PubMed

Bovino, S; Zhang, P; Kharchenko, V; Dalgarno, A

2009-08-07

Hydrogen is of critical importance in atomic and molecular physics and the development of a simple and efficient technique for trapping cold and ultracold hydrogen atoms would be a significant advance. In this study we simulate a recently proposed trap-loading mechanism for trapping hydrogen atoms released from a neon matrix. Accurate ab initio quantum calculations are reported of the neon-hydrogen interaction potential and the energy- and angular-dependent elastic scattering cross sections that control the energy transfer of initially cold atoms are obtained. They are then used to construct the Boltzmann kinetic equation, describing the energy relaxation process. Numerical solutions of the Boltzmann equation predict the time evolution of the hydrogen energy distribution function. Based on the simulations we discuss the prospects of the technique.

Study-simulation of space station dynamics

NASA Technical Reports Server (NTRS)

Gaitens, M. J.

1971-01-01

Matrix algebra translator and executor /MATE/ takes equations describing structural control system environmental interaction problem for flexible spacecraft components and loads them into self programming computer.

On-Line Identification of Simulation Examples for Forgetting Methods to Track Time Varying Parameters Using the Alternative Covariance Matrix in Matlab

NASA Astrophysics Data System (ADS)

Vachálek, Ján

2011-12-01

The paper compares the abilities of forgetting methods to track time varying parameters of two different simulated models with different types of excitation. The observed parameters in the simulations are the integral sum of the Euclidean norm, deviation of the parameter estimates from their true values and a selected band prediction error count. As supplementary information, we observe the eigenvalues of the covariance matrix. In the paper we used a modified method of Regularized Exponential Forgetting with Alternative Covariance Matrix (REFACM) along with Directional Forgetting (DF) and three standard regularized methods.

Rapid simulated gastric fluid digestion of in-seed/grain proteins expressed in genetically engineered crops.

PubMed

Schafer, Barry W; Embrey, Shawna K; Herman, Rod A

2016-11-01

The speed of simulated gastric digestion of proteins expressed in genetically engineered (GE) crops is commonly used to inform the allergenicity risk assessment. However, persistence of purified proteins in simulated gastric fluid (SGF) is poorly correlated with the allergenic status of proteins. It has been proposed that the plant or food matrix may affect the digestion of proteins and should be considered in interpreting digestion results. Here the SGF digestion of several GE proteins both as purified preparations and in soybean, corn, and cotton seed/grain extracts (in-matrix) are compared. Cry1F, Cry1Ac, phosphinothricin acetyltransferase (PAT), aryloxyalkanoate dioxygenase-1 (AAD-1), aryloxyalkanoate dioxygenase-12 (AAD-12), and double mutant 5-enol pyruvylshikimate-3-phosphate synthase (2mEPSPS) were all found to rapidly digest both as purified protein preparations and in seed/grain extracts from GE crops expressing these proteins. Based on these results, purified protein from microbial sources is a suitable surrogate for proteins in-matrix when conducting SGF digestion studies. Copyright © 2016 Elsevier Inc. All rights reserved.

Statistical Analysis of Q-matrix Based Diagnostic Classification Models

PubMed Central

Chen, Yunxiao; Liu, Jingchen; Xu, Gongjun; Ying, Zhiliang

2014-01-01

Diagnostic classification models have recently gained prominence in educational assessment, psychiatric evaluation, and many other disciplines. Central to the model specification is the so-called Q-matrix that provides a qualitative specification of the item-attribute relationship. In this paper, we develop theories on the identifiability for the Q-matrix under the DINA and the DINO models. We further propose an estimation procedure for the Q-matrix through the regularized maximum likelihood. The applicability of this procedure is not limited to the DINA or the DINO model and it can be applied to essentially all Q-matrix based diagnostic classification models. Simulation studies are conducted to illustrate its performance. Furthermore, two case studies are presented. The first case is a data set on fraction subtraction (educational application) and the second case is a subsample of the National Epidemiological Survey on Alcohol and Related Conditions concerning the social anxiety disorder (psychiatric application). PMID:26294801

Computer simulation of the matrix-inclusion interphase in bulk metallic glass based nanocomposites

NASA Astrophysics Data System (ADS)

Kokotin, V.; Hermann, H.; Eckert, J.

2011-10-01

Atomistic models for matrix-inclusion systems are generated. Analyses of the systems show that interphase layers of finite thickness appear interlinking the surface of the nanocrystalline inclusion and the embedding amorphous matrix. In a first approximation, the interphase is characterized as an amorphous structure with a density slightly reduced compared to that of the matrix. This result holds for both monatomic hard sphere systems and a Cu47.5Zr47.5Al5 alloy simulated by molecular dynamics (MD). The elastic shear and bulk modulus of the interphase are calculated by simulated deformation of the MD systems. Both moduli diminish with decreasing density but the shear modulus is more sensitive against density reduction by one order of magnitude. This result explains recent observations of shear band initiation at the amorphous-crystalline interface during plastic deformation.

Probabilistic low-rank factorization accelerates tensor network simulations of critical quantum many-body ground states.

PubMed

Kohn, Lucas; Tschirsich, Ferdinand; Keck, Maximilian; Plenio, Martin B; Tamascelli, Dario; Montangero, Simone

2018-01-01

We provide evidence that randomized low-rank factorization is a powerful tool for the determination of the ground-state properties of low-dimensional lattice Hamiltonians through tensor network techniques. In particular, we show that randomized matrix factorization outperforms truncated singular value decomposition based on state-of-the-art deterministic routines in time-evolving block decimation (TEBD)- and density matrix renormalization group (DMRG)-style simulations, even when the system under study gets close to a phase transition: We report linear speedups in the bond or local dimension of up to 24 times in quasi-two-dimensional cylindrical systems.

Probabilistic low-rank factorization accelerates tensor network simulations of critical quantum many-body ground states

NASA Astrophysics Data System (ADS)

Kohn, Lucas; Tschirsich, Ferdinand; Keck, Maximilian; Plenio, Martin B.; Tamascelli, Dario; Montangero, Simone

2018-01-01

We provide evidence that randomized low-rank factorization is a powerful tool for the determination of the ground-state properties of low-dimensional lattice Hamiltonians through tensor network techniques. In particular, we show that randomized matrix factorization outperforms truncated singular value decomposition based on state-of-the-art deterministic routines in time-evolving block decimation (TEBD)- and density matrix renormalization group (DMRG)-style simulations, even when the system under study gets close to a phase transition: We report linear speedups in the bond or local dimension of up to 24 times in quasi-two-dimensional cylindrical systems.

Modeling of non-uniform spatial arrangement of fibers in a ceramic matrix composite

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

Yang, S.; Tewari, A.; Gokhale, A.M.

In the unidirectional fiber reinforced composites, the spatial agreement of fibers is often non-uniform. These non-uniformities are linked to the processing conditions, and they affect the properties of the composite. In this contribution, a recently developed digital image analysis technique is used to quantify the non-uniform spatial arrangement of Nicalon fibers in a ceramic matrix composite (CMC). These quantitative data are utilized to develop a six parameter computer simulated microstructure model that is statistically equivalent to the non-uniform microstructure of the CMC. The simulated microstructure can be utilized as a RVE for the micro-mechanical modeling studies.

Pore-Scale Simulation and Sensitivity Analysis of Apparent Gas Permeability in Shale Matrix

PubMed Central

Zhang, Pengwei; Hu, Liming; Meegoda, Jay N.

2017-01-01

Extremely low permeability due to nano-scale pores is a distinctive feature of gas transport in a shale matrix. The permeability of shale depends on pore pressure, porosity, pore throat size and gas type. The pore network model is a practical way to explain the macro flow behavior of porous media from a microscopic point of view. In this research, gas flow in a shale matrix is simulated using a previously developed three-dimensional pore network model that includes typical bimodal pore size distribution, anisotropy and low connectivity of the pore structure in shale. The apparent gas permeability of shale matrix was calculated under different reservoir pressures corresponding to different gas exploitation stages. Results indicate that gas permeability is strongly related to reservoir gas pressure, and hence the apparent permeability is not a unique value during the shale gas exploitation, and simulations suggested that a constant permeability for continuum-scale simulation is not accurate. Hence, the reservoir pressures of different shale gas exploitations should be considered. In addition, a sensitivity analysis was also performed to determine the contributions to apparent permeability of a shale matrix from petro-physical properties of shale such as pore throat size and porosity. Finally, the impact of connectivity of nano-scale pores on shale gas flux was analyzed. These results would provide an insight into understanding nano/micro scale flows of shale gas in the shale matrix. PMID:28772465

Pore-Scale Simulation and Sensitivity Analysis of Apparent Gas Permeability in Shale Matrix.

PubMed

Zhang, Pengwei; Hu, Liming; Meegoda, Jay N

2017-01-25

Extremely low permeability due to nano-scale pores is a distinctive feature of gas transport in a shale matrix. The permeability of shale depends on pore pressure, porosity, pore throat size and gas type. The pore network model is a practical way to explain the macro flow behavior of porous media from a microscopic point of view. In this research, gas flow in a shale matrix is simulated using a previously developed three-dimensional pore network model that includes typical bimodal pore size distribution, anisotropy and low connectivity of the pore structure in shale. The apparent gas permeability of shale matrix was calculated under different reservoir pressures corresponding to different gas exploitation stages. Results indicate that gas permeability is strongly related to reservoir gas pressure, and hence the apparent permeability is not a unique value during the shale gas exploitation, and simulations suggested that a constant permeability for continuum-scale simulation is not accurate. Hence, the reservoir pressures of different shale gas exploitations should be considered. In addition, a sensitivity analysis was also performed to determine the contributions to apparent permeability of a shale matrix from petro-physical properties of shale such as pore throat size and porosity. Finally, the impact of connectivity of nano-scale pores on shale gas flux was analyzed. These results would provide an insight into understanding nano/micro scale flows of shale gas in the shale matrix.

Structured Matrix Completion with Applications to Genomic Data Integration.

PubMed

Cai, Tianxi; Cai, T Tony; Zhang, Anru

2016-01-01

Matrix completion has attracted significant recent attention in many fields including statistics, applied mathematics and electrical engineering. Current literature on matrix completion focuses primarily on independent sampling models under which the individual observed entries are sampled independently. Motivated by applications in genomic data integration, we propose a new framework of structured matrix completion (SMC) to treat structured missingness by design. Specifically, our proposed method aims at efficient matrix recovery when a subset of the rows and columns of an approximately low-rank matrix are observed. We provide theoretical justification for the proposed SMC method and derive lower bound for the estimation errors, which together establish the optimal rate of recovery over certain classes of approximately low-rank matrices. Simulation studies show that the method performs well in finite sample under a variety of configurations. The method is applied to integrate several ovarian cancer genomic studies with different extent of genomic measurements, which enables us to construct more accurate prediction rules for ovarian cancer survival.

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 based relationship has been proposed for the strengthening behaviour of the MMC at the interface rather than stress based, by successfully completing the numerical modelling of particulate reinforced metal matrix composites.

Methodology trends on gamma and electron radiation damage simulation studies in solids under high fluency irradiation environments

NASA Astrophysics Data System (ADS)

Cruz Inclán, Carlos M.; González Lazo, Eduardo; Rodríguez Rodríguez, Arturo; Guzmán Martínez, Fernando; Abreu Alfonso, Yamiel; Piñera Hernández, Ibrahin; Leyva Fabelo, Antonio

2017-09-01

The present work deals with the numerical simulation of gamma and electron radiation damage processes under high brightness and radiation particle fluency on regard to two new radiation induced atom displacement processes, which concern with both, the Monte Carlo Method based numerical simulation of the occurrence of atom displacement process as a result of gamma and electron interactions and transport in a solid matrix and the atom displacement threshold energies calculated by Molecular Dynamic methodologies. The two new radiation damage processes here considered in the framework of high brightness and particle fluency irradiation conditions are: 1) The radiation induced atom displacement processes due to a single primary knockout atom excitation in a defective target crystal matrix increasing its defect concentrations (vacancies, interstitials and Frenkel pairs) as a result of a severe and progressive material radiation damage and 2) The occurrence of atom displacements related to multiple primary knockout atom excitations for the same or different atomic species in an perfect target crystal matrix due to subsequent electron elastic atomic scattering in the same atomic neighborhood during a crystal lattice relaxation time. In the present work a review numeral simulation attempts of these two new radiation damage processes are presented, starting from the former developed algorithms and codes for Monte Carlo simulation of atom displacements induced by electron and gamma in

Generating Nonnormal Multivariate Data Using Copulas: Applications to SEM.

PubMed

Mair, Patrick; Satorra, Albert; Bentler, Peter M

2012-07-01

This article develops a procedure based on copulas to simulate multivariate nonnormal data that satisfy a prespecified variance-covariance matrix. The covariance matrix used can comply with a specific moment structure form (e.g., a factor analysis or a general structural equation model). Thus, the method is particularly useful for Monte Carlo evaluation of structural equation models within the context of nonnormal data. The new procedure for nonnormal data simulation is theoretically described and also implemented in the widely used R environment. The quality of the method is assessed by Monte Carlo simulations. A 1-sample test on the observed covariance matrix based on the copula methodology is proposed. This new test for evaluating the quality of a simulation is defined through a particular structural model specification and is robust against normality violations.

Numerical simulation of elasto-plastic deformation of composites: evolution of stress microfields and implications for homogenization models

NASA Astrophysics Data System (ADS)

González, C.; Segurado, J.; LLorca, J.

2004-07-01

The deformation of a composite made up of a random and homogeneous dispersion of elastic spheres in an elasto-plastic matrix was simulated by the finite element analysis of three-dimensional multiparticle cubic cells with periodic boundary conditions. "Exact" results (to a few percent) in tension and shear were determined by averaging 12 stress-strain curves obtained from cells containing 30 spheres, and they were compared with the predictions of secant homogenization models. In addition, the numerical simulations supplied detailed information of the stress microfields, which was used to ascertain the accuracy and the limitations of the homogenization models to include the nonlinear deformation of the matrix. It was found that secant approximations based on the volume-averaged second-order moment of the matrix stress tensor, combined with a highly accurate linear homogenization model, provided excellent predictions of the composite response when the matrix strain hardening rate was high. This was not the case, however, in composites which exhibited marked plastic strain localization in the matrix. The analysis of the evolution of the matrix stresses revealed that better predictions of the composite behavior can be obtained with new homogenization models which capture the essential differences in the stress carried by the elastic and plastic regions in the matrix at the onset of plastic deformation.

Simulation of Food Folate Digestion and Bioavailability of an Oxidation Product of 5-Methyltetrahydrofolate

PubMed Central

Ringling, Christiane

2017-01-01

Generating bioavailability data from in vivo studies is time-consuming and expensive. In vitro simulation can help to investigate factors influencing bioavailability or facilitate quantifying the impact of such factors. For folates, an efficient deconjugation of polyglutamates to the corresponding monoglutamates is crucial for bioavailability and highly dependent on the food matrix. Therefore, the bioaccessibility of folates of different foodstuffs was examined using a simulated digestion model with respect to folate stability and the efficiency of deconjugation. For realistic simulated deconjugation, porcine brush border membrane was used during the phase of the simulated digestion in the small intestine. For a better understanding of folate behaviour during digestion, single folate monoglutamates were also investigated with this in vitro digestion model. The results for bioaccessibility were compared with data from a human bioavailability study. They support the idea that both stability and deconjugation have an influence on bioaccessibility and thus on bioavailability. Tetrahydrofolate is probably lost completely or at least to a high extent and the stability of 5-methyltetrahydrofolate depends on the food matrix. Additionally, 5-methyltetrahydrofolate can be oxidised to a pyrazino-s-triazine (MeFox), whose absorption in the human intestinal tract was shown tentatively. PMID:28862677

Simulation of Food Folate Digestion and Bioavailability of an Oxidation Product of 5-Methyltetrahydrofolate.

PubMed

Ringling, Christiane; Rychlik, Michael

2017-09-01

Generating bioavailability data from in vivo studies is time-consuming and expensive. In vitro simulation can help to investigate factors influencing bioavailability or facilitate quantifying the impact of such factors. For folates, an efficient deconjugation of polyglutamates to the corresponding monoglutamates is crucial for bioavailability and highly dependent on the food matrix. Therefore, the bioaccessibility of folates of different foodstuffs was examined using a simulated digestion model with respect to folate stability and the efficiency of deconjugation. For realistic simulated deconjugation, porcine brush border membrane was used during the phase of the simulated digestion in the small intestine. For a better understanding of folate behaviour during digestion, single folate monoglutamates were also investigated with this in vitro digestion model. The results for bioaccessibility were compared with data from a human bioavailability study. They support the idea that both stability and deconjugation have an influence on bioaccessibility and thus on bioavailability. Tetrahydrofolate is probably lost completely or at least to a high extent and the stability of 5-methyltetrahydrofolate depends on the food matrix. Additionally, 5-methyltetrahydrofolate can be oxidised to a pyrazino-s-triazine (MeFox), whose absorption in the human intestinal tract was shown tentatively.

Mueller matrix microscope: a quantitative tool to facilitate detections and fibrosis scorings of liver cirrhosis and cancer tissues.

PubMed

Wang, Ye; He, Honghui; Chang, Jintao; He, Chao; Liu, Shaoxiong; Li, Migao; Zeng, Nan; Wu, Jian; Ma, Hui

2016-07-01

Today the increasing cancer incidence rate is becoming one of the biggest threats to human health.Among all types of cancers, liver cancer ranks in the top five in both frequency and mortality rate all over the world. During the development of liver cancer, fibrosis often evolves as part of a healing process in response to liver damage, resulting in cirrhosis of liver tissues. In a previous study, we applied the Mueller matrix microscope to pathological liver tissue samples and found that both the Mueller matrix polar decomposition (MMPD) and Mueller matrix transformation (MMT) parameters are closely related to the fibrous microstructures. In this paper,we take this one step further to quantitatively facilitate the fibrosis detections and scorings of pathological liver tissue samples in different stages from cirrhosis to cancer using the Mueller matrix microscope. The experimental results of MMPD and MMT parameters for the fibrotic liver tissue samples in different stages are measured and analyzed. We also conduct Monte Carlo simulations based on the sphere birefringence model to examine in detail the influence of structural changes in different fibrosis stages on the imaging parameters. Both the experimental and simulated results indicate that the polarized light microscope and transformed Mueller matrix parameter scan provide additional quantitative information helpful for fibrosis detections and scorings of liver cirrhosis and cancers. Therefore, the polarized light microscope and transformed Mueller matrix parameters have a good application prospect in liver cancer diagnosis.

Mueller matrix microscope: a quantitative tool to facilitate detections and fibrosis scorings of liver cirrhosis and cancer tissues

NASA Astrophysics Data System (ADS)

Wang, Ye; He, Honghui; Chang, Jintao; He, Chao; Liu, Shaoxiong; Li, Migao; Zeng, Nan; Wu, Jian; Ma, Hui

2016-07-01

Today the increasing cancer incidence rate is becoming one of the biggest threats to human health. Among all types of cancers, liver cancer ranks in the top five in both frequency and mortality rate all over the world. During the development of liver cancer, fibrosis often evolves as part of a healing process in response to liver damage, resulting in cirrhosis of liver tissues. In a previous study, we applied the Mueller matrix microscope to pathological liver tissue samples and found that both the Mueller matrix polar decomposition (MMPD) and Mueller matrix transformation (MMT) parameters are closely related to the fibrous microstructures. In this paper, we take this one step further to quantitatively facilitate the fibrosis detections and scorings of pathological liver tissue samples in different stages from cirrhosis to cancer using the Mueller matrix microscope. The experimental results of MMPD and MMT parameters for the fibrotic liver tissue samples in different stages are measured and analyzed. We also conduct Monte Carlo simulations based on the sphere birefringence model to examine in detail the influence of structural changes in different fibrosis stages on the imaging parameters. Both the experimental and simulated results indicate that the polarized light microscope and transformed Mueller matrix parameters can provide additional quantitative information helpful for fibrosis detections and scorings of liver cirrhosis and cancers. Therefore, the polarized light microscope and transformed Mueller matrix parameters have a good application prospect in liver cancer diagnosis.

The effect of fission-energy Xe ion irradiation on the structural integrity and dissolution of the CeO2 matrix

NASA Astrophysics Data System (ADS)

Popel, A. J.; Le Solliec, S.; Lampronti, G. I.; Day, J.; Petrov, P. K.; Farnan, I.

2017-02-01

This work considers the effect of fission fragment damage on the structural integrity and dissolution of the CeO2 matrix in water, as a simulant for the UO2 matrix of spent nuclear fuel. For this purpose, thin films of CeO2 on Si substrates were produced and irradiated by 92 MeV 129Xe23+ ions to a fluence of 4.8 × 1015 ions/cm2 to simulate fission damage that occurs within nuclear fuels along with bulk CeO2 samples. The irradiated and unirradiated samples were characterised and a static batch dissolution experiment was conducted to study the effect of the induced irradiation damage on dissolution of the CeO2 matrix. Complex restructuring took place in the irradiated films and the irradiated samples showed an increase in the amount of dissolved cerium, as compared to the corresponding unirradiated samples. Secondary phases were also observed on the surface of the irradiated CeO2 films after the dissolution experiment.

Efficiency analysis of numerical integrations for finite element substructure in real-time hybrid simulation

NASA Astrophysics Data System (ADS)

Wang, Jinting; Lu, Liqiao; Zhu, Fei

2018-01-01

Finite element (FE) is a powerful tool and has been applied by investigators to real-time hybrid simulations (RTHSs). This study focuses on the computational efficiency, including the computational time and accuracy, of numerical integrations in solving FE numerical substructure in RTHSs. First, sparse matrix storage schemes are adopted to decrease the computational time of FE numerical substructure. In this way, the task execution time (TET) decreases such that the scale of the numerical substructure model increases. Subsequently, several commonly used explicit numerical integration algorithms, including the central difference method (CDM), the Newmark explicit method, the Chang method and the Gui-λ method, are comprehensively compared to evaluate their computational time in solving FE numerical substructure. CDM is better than the other explicit integration algorithms when the damping matrix is diagonal, while the Gui-λ (λ = 4) method is advantageous when the damping matrix is non-diagonal. Finally, the effect of time delay on the computational accuracy of RTHSs is investigated by simulating structure-foundation systems. Simulation results show that the influences of time delay on the displacement response become obvious with the mass ratio increasing, and delay compensation methods may reduce the relative error of the displacement peak value to less than 5% even under the large time-step and large time delay.

Continuum Damage Modeling for Dynamic Fracture Toughness of Metal Matrix Composites

NASA Astrophysics Data System (ADS)

Lee, Intaek; Ochi, Yasuo; Bae, Sungin; Song, Jungil

Short fiber reinforced metal-matrix composites (MMCs) have widely adopted as structural materials and many experimental researches have been performed to study fracture toughness of it. Fracture toughness is often referred as the plane strain(maximum constraint) fracture toughness KIc determined by the well-established standard test method, such as ASTM E399. But the application for dynamic fracture toughness KId has not been popular yet, because of reliance in capturing the crack propagating time. This paper deals with dynamic fracture toughness testing and simulation using finite element method to evaluate fracture behaviors of MMCs manufactured by squeeze casting process when material combination is varied with the type of reinforcement (appearance, size), volume fraction and combination of reinforcements, and the matrix alloy. The instrumented Charphy impact test was used for KId determination and continuum damage model embedded in commercial FE program is used to investigate the dynamic fracture toughness with the influence of elasto-visco-plastic constitutive relation of quasi-brittle fracture that is typical examples of ceramics and some fibre reinforced composites. With Compared results between experimental method and FE simulation, the determination process for KId is presented. FE simulation coupled with continuum damage model is emphasized single shot simulation can predict the dynamic fracture toughness, KId and real time evolution of that directly.

Simulation of Complex Cracking in Plain Weave C/SiC Composite under Biaxial Loading

NASA Technical Reports Server (NTRS)

Cheng, Ron-Bin; Hsu, Su-Yuen

2012-01-01

Finite element analysis is performed on a mesh, based on computed geometry of a plain weave C/SiC composite with assumed internal stacking, to reveal the pattern of internal damage due to biaxial normal cyclic loading. The simulation encompasses intertow matrix cracking, matrix cracking inside the tows, and separation at the tow-intertow matrix and tow-tow interfaces. All these dissipative behaviors are represented by traction-separation cohesive laws. Not aimed at quantitatively predicting the overall stress-strain relation, the simulation, however, does not take the actual process of fiber debonding into account. The fiber tows are represented by a simple rule-of-mixture model where the reinforcing phase is a hypothetical one-dimensional material. Numerical results indicate that for the plain weave C/SiC composite, 1) matrix-crack initiation sites are primarily determined by large intertow matrix voids and interlayer tow-tow contacts, 2) the pattern of internal damage strongly depends on the loading path and initial stress, 3) compressive loading inflicts virtually no damage evolution. KEY WORDS: ceramic matrix composite, plain weave, cohesive model, brittle failure, smeared crack model, progressive damage, meso-mechanical analysis, finite element.

Quasi-normal modes from non-commutative matrix dynamics

NASA Astrophysics Data System (ADS)

Aprile, Francesco; Sanfilippo, Francesco

2017-09-01

We explore similarities between the process of relaxation in the BMN matrix model and the physics of black holes in AdS/CFT. Focusing on Dyson-fluid solutions of the matrix model, we perform numerical simulations of the real time dynamics of the system. By quenching the equilibrium distribution we study quasi-normal oscillations of scalar single trace observables, we isolate the lowest quasi-normal mode, and we determine its frequencies as function of the energy. Considering the BMN matrix model as a truncation of N=4 SYM, we also compute the frequencies of the quasi-normal modes of the dual scalar fields in the AdS5-Schwarzschild background. We compare the results, and we finda surprising similarity.

Micromechanical modeling of damage growth in titanium based metal-matrix composites

NASA Technical Reports Server (NTRS)

Sherwood, James A.; Quimby, Howard M.

1994-01-01

The thermomechanical behavior of continuous-fiber reinforced titanium based metal-matrix composites (MMC) is studied using the finite element method. A thermoviscoplastic unified state variable constitutive theory is employed to capture inelastic and strain-rate sensitive behavior in the Timetal-21s matrix. The SCS-6 fibers are modeled as thermoplastic. The effects of residual stresses generated during the consolidation process on the tensile response of the composites are investigated. Unidirectional and cross-ply geometries are considered. Differences between the tensile responses in composites with perfectly bonded and completely debonded fiber/matrix interfaces are discussed. Model simulations for the completely debonded-interface condition are shown to correlate well with experimental results.

Probabilistic micromechanics for metal matrix composites

NASA Astrophysics Data System (ADS)

Engelstad, S. P.; Reddy, J. N.; Hopkins, Dale A.

A probabilistic micromechanics-based nonlinear analysis procedure is developed to predict and quantify the variability in the properties of high temperature metal matrix composites. Monte Carlo simulation is used to model the probabilistic distributions of the constituent level properties including fiber, matrix, and interphase properties, volume and void ratios, strengths, fiber misalignment, and nonlinear empirical parameters. The procedure predicts the resultant ply properties and quantifies their statistical scatter. Graphite copper and Silicon Carbide Titanlum Aluminide (SCS-6 TI15) unidirectional plies are considered to demonstrate the predictive capabilities. The procedure is believed to have a high potential for use in material characterization and selection to precede and assist in experimental studies of new high temperature metal matrix composites.

Probabilistic Simulation of Combined Thermo-Mechanical Cyclic Fatigue in Composites

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

2011-01-01

A methodology to compute probabilistically-combined thermo-mechanical fatigue life of polymer matrix laminated composites has been developed and is demonstrated. Matrix degradation effects caused by long-term environmental exposure and mechanical/thermal cyclic loads are accounted for in the simulation process. A unified time-temperature-stress-dependent multifactor-interaction relationship developed at NASA Glenn Research Center has been used to model the degradation/aging of material properties due to cyclic loads. The fast probability-integration method is used to compute probabilistic distribution of response. Sensitivities of fatigue life reliability to uncertainties in the primitive random variables (e.g., constituent properties, fiber volume ratio, void volume ratio, ply thickness, etc.) computed and their significance in the reliability-based design for maximum life is discussed. The effect of variation in the thermal cyclic loads on the fatigue reliability for a (0/+/-45/90)s graphite/epoxy laminate with a ply thickness of 0.127 mm, with respect to impending failure modes has been studied. The results show that, at low mechanical-cyclic loads and low thermal-cyclic amplitudes, fatigue life for 0.999 reliability is most sensitive to matrix compressive strength, matrix modulus, thermal expansion coefficient, and ply thickness. Whereas at high mechanical-cyclic loads and high thermal-cyclic amplitudes, fatigue life at 0.999 reliability is more sensitive to the shear strength of matrix, longitudinal fiber modulus, matrix modulus, and ply thickness.

Probabilistic Simulation for Combined Cycle Fatigue in Composites

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

2010-01-01

A methodology to compute probabilistic fatigue life of polymer matrix laminated composites has been developed and demonstrated. Matrix degradation effects caused by long term environmental exposure and mechanical/thermal cyclic loads are accounted for in the simulation process. A unified time-temperature-stress dependent multifactor interaction relationship developed at NASA Glenn Research Center has been used to model the degradation/aging of material properties due to cyclic loads. The fast probability integration method is used to compute probabilistic distribution of response. Sensitivities of fatigue life reliability to uncertainties in the primitive random variables (e.g., constituent properties, fiber volume ratio, void volume ratio, ply thickness, etc.) computed and their significance in the reliability-based design for maximum life is discussed. The effect of variation in the thermal cyclic loads on the fatigue reliability for a (0/+/- 45/90)s graphite/epoxy laminate with a ply thickness of 0.127 mm, with respect to impending failure modes has been studied. The results show that, at low mechanical cyclic loads and low thermal cyclic amplitudes, fatigue life for 0.999 reliability is most sensitive to matrix compressive strength, matrix modulus, thermal expansion coefficient, and ply thickness. Whereas at high mechanical cyclic loads and high thermal cyclic amplitudes, fatigue life at 0.999 reliability is more sensitive to the shear strength of matrix, longitudinal fiber modulus, matrix modulus, and ply thickness.

Probabilistic Simulation of Combined Thermo-Mechanical Cyclic Fatigue in Composites

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

2010-01-01

A methodology to compute probabilistically-combined thermo-mechanical fatigue life of polymer matrix laminated composites has been developed and is demonstrated. Matrix degradation effects caused by long-term environmental exposure and mechanical/thermal cyclic loads are accounted for in the simulation process. A unified time-temperature-stress-dependent multifactor-interaction relationship developed at NASA Glenn Research Center has been used to model the degradation/aging of material properties due to cyclic loads. The fast probability-integration method is used to compute probabilistic distribution of response. Sensitivities of fatigue life reliability to uncertainties in the primitive random variables (e.g., constituent properties, fiber volume ratio, void volume ratio, ply thickness, etc.) computed and their significance in the reliability-based design for maximum life is discussed. The effect of variation in the thermal cyclic loads on the fatigue reliability for a (0/+/-45/90)s graphite/epoxy laminate with a ply thickness of 0.127 mm, with respect to impending failure modes has been studied. The results show that, at low mechanical-cyclic loads and low thermal-cyclic amplitudes, fatigue life for 0.999 reliability is most sensitive to matrix compressive strength, matrix modulus, thermal expansion coefficient, and ply thickness. Whereas at high mechanical-cyclic loads and high thermal-cyclic amplitudes, fatigue life at 0.999 reliability is more sensitive to the shear strength of matrix, longitudinal fiber modulus, matrix modulus, and ply thickness.

Analytic Confusion Matrix Bounds for Fault Detection and Isolation Using a Sum-of-Squared- Residuals Approach

NASA Technical Reports Server (NTRS)

Simon, Dan; Simon, Donald L.

2009-01-01

Given a system which can fail in 1 or n different ways, a fault detection and isolation (FDI) algorithm uses sensor data in order to determine which fault is the most likely to have occurred. The effectiveness of an FDI algorithm can be quantified by a confusion matrix, which i ndicates the probability that each fault is isolated given that each fault has occurred. Confusion matrices are often generated with simulation data, particularly for complex systems. In this paper we perform FDI using sums of squares of sensor residuals (SSRs). We assume that the sensor residuals are Gaussian, which gives the SSRs a chi-squared distribution. We then generate analytic lower and upper bounds on the confusion matrix elements. This allows for the generation of optimal sensor sets without numerical simulations. The confusion matrix bound s are verified with simulated aircraft engine data.

Research and simulation of the decoupling transformation in AC motor vector control

NASA Astrophysics Data System (ADS)

He, Jiaojiao; Zhao, Zhongjie; Liu, Ken; Zhang, Yongping; Yao, Tuozhong

2018-04-01

Permanent magnet synchronous motor (PMSM) is a nonlinear, strong coupling, multivariable complex object, and transformation decoupling can solve the coupling problem of permanent magnet synchronous motor. This paper gives a permanent magnet synchronous motor (PMSM) mathematical model, introduces the permanent magnet synchronous motor vector control coordinate transformation in the process of modal matrix inductance matrix transform through the matrix related knowledge of different coordinates of diagonalization, which makes the coupling between the independent, realize the control of motor current and excitation the torque current coupling separation, and derived the coordinate transformation matrix, the thought to solve the coupling problem of AC motor. Finally, in the Matlab/Simulink environment, through the establishment and combination between the PMSM ontology, coordinate conversion module, built the simulation model of permanent magnet synchronous motor vector control, introduces the model of each part, and analyzed the simulation results.

Program For Analysis Of Metal-Matrix Composites

NASA Technical Reports Server (NTRS)

Murthy, P. L. N.; Mital, S. K.

1994-01-01

METCAN (METal matrix Composite ANalyzer) is computer program used to simulate computationally nonlinear behavior of high-temperature metal-matrix composite structural components in specific applications, providing comprehensive analyses of thermal and mechanical performances. Written in FORTRAN 77.

Lattice Boltzmann simulation of CO2 reactive transport in network fractured media

NASA Astrophysics Data System (ADS)

Tian, Zhiwei; Wang, Junye

2017-08-01

Carbon dioxide (CO2) geological sequestration plays an important role in mitigating CO2 emissions for climate change. Understanding interactions of the injected CO2 with network fractures and hydrocarbons is key for optimizing and controlling CO2 geological sequestration and evaluating its risks to ground water. However, there is a well-known, difficult process in simulating the dynamic interaction of fracture-matrix, such as dynamic change of matrix porosity, unsaturated processes in rock matrix, and effect of rock mineral properties. In this paper, we develop an explicit model of the fracture-matrix interactions using multilayer bounce-back treatment as a first attempt to simulate CO2 reactive transport in network fractured media through coupling the Dardis's LBM porous model for a new interface treatment. Two kinds of typical fracture networks in porous media are simulated: straight cross network fractures and interleaving network fractures. The reaction rate and porosity distribution are illustrated and well-matched patterns are found. The species concentration distribution and evolution with time steps are also analyzed and compared with different transport properties. The results demonstrate the capability of this model to investigate the complex processes of CO2 geological injection and reactive transport in network fractured media, such as dynamic change of matrix porosity.

Rate-Dependent Behavior of the Amorphous Phase of Spider Dragline Silk

PubMed Central

Patil, Sandeep P.; Markert, Bernd; Gräter, Frauke

2014-01-01

The time-dependent stress-strain behavior of spider dragline silk was already observed decades ago, and has been attributed to the disordered sequences in silk proteins, which compose the soft amorphous matrix. However, the actual molecular origin and magnitude of internal friction within the amorphous matrix has remained inaccessible, because experimentally decomposing the mechanical response of the amorphous matrix from the embedded crystalline units is challenging. Here, we used atomistic molecular dynamics simulations to obtain friction forces for the relative sliding of peptide chains of Araneus diadematus spider silk within bundles of these chains as a representative unit of the amorphous matrix in silk fibers. We computed the friction coefficient and coefficient of viscosity of the amorphous phase to be in the order of 10−6 Ns/m and 104 Ns/m2, respectively, by extrapolating our simulation data to the viscous limit. Finally, we used a finite element method for the amorphous phase, solely based on parameters derived from molecular dynamics simulations including the newly determined coefficient of viscosity. With this model the time scales of stress relaxation, creep, and hysteresis were assessed, and found to be in line with the macroscopic time-dependent response of silk fibers. Our results suggest the amorphous phase to be the primary source of viscosity in silk and open up the avenue for finite element method studies of silk fiber mechanics including viscous effects. PMID:24896131

Optimization of metabolite detection by quantum mechanics simulations in magnetic resonance spectroscopy.

PubMed

Gambarota, Giulio

2017-07-15

Magnetic resonance spectroscopy (MRS) is a well established modality for investigating tissue metabolism in vivo. In recent years, many efforts by the scientific community have been directed towards the improvement of metabolite detection and quantitation. Quantum mechanics simulations allow for investigations of the MR signal behaviour of metabolites; thus, they provide an essential tool in the optimization of metabolite detection. In this review, we will examine quantum mechanics simulations based on the density matrix formalism. The density matrix was introduced by von Neumann in 1927 to take into account statistical effects within the theory of quantum mechanics. We will discuss the main steps of the density matrix simulation of an arbitrary spin system and show some examples for the strongly coupled two spin system. Copyright © 2016 Elsevier Inc. All rights reserved.

Simulating Microfracture In Metal-Matrix Composites

NASA Technical Reports Server (NTRS)

Mital, Subodh K.; Chamis, Christos C.; Gotsis, Pascal K.

1994-01-01

Computational procedures developed for simulating microfracture in metal-matrix/fiber composite materials under mechanical and/or thermal loads at ambient and high temperatures. Procedures evaluate microfracture behavior of composites, establish hierarchies and sequences of fracture modes, and examine influences of compliant layers and partial debonding on properties of composites and on initiation of microfractures in them.

Clustering Tree-structured Data on Manifold

PubMed Central

Lu, Na; Miao, Hongyu

2016-01-01

Tree-structured data usually contain both topological and geometrical information, and are necessarily considered on manifold instead of Euclidean space for appropriate data parameterization and analysis. In this study, we propose a novel tree-structured data parameterization, called Topology-Attribute matrix (T-A matrix), so the data clustering task can be conducted on matrix manifold. We incorporate the structure constraints embedded in data into the non-negative matrix factorization method to determine meta-trees from the T-A matrix, and the signature vector of each single tree can then be extracted by meta-tree decomposition. The meta-tree space turns out to be a cone space, in which we explore the distance metric and implement the clustering algorithm based on the concepts like Fréchet mean. Finally, the T-A matrix based clustering (TAMBAC) framework is evaluated and compared using both simulated data and real retinal images to illus trate its efficiency and accuracy. PMID:26660696

Modeling cometary photopolarimetric characteristics with Sh-matrix method

NASA Astrophysics Data System (ADS)

Kolokolova, L.; Petrov, D.

2017-12-01

Cometary dust is dominated by particles of complex shape and structure, which are often considered as fractal aggregates. Rigorous modeling of light scattering by such particles, even using parallelized codes and NASA supercomputer resources, is very computer time and memory consuming. We are presenting a new approach to modeling cometary dust that is based on the Sh-matrix technique (e.g., Petrov et al., JQSRT, 112, 2012). This method is based on the T-matrix technique (e.g., Mishchenko et al., JQSRT, 55, 1996) and was developed after it had been found that the shape-dependent factors could be separated from the size- and refractive-index-dependent factors and presented as a shape matrix, or Sh-matrix. Size and refractive index dependences are incorporated through analytical operations on the Sh-matrix to produce the elements of T-matrix. Sh-matrix method keeps all advantages of the T-matrix method, including analytical averaging over particle orientation. Moreover, the surface integrals describing the Sh-matrix elements themselves can be solvable analytically for particles of any shape. This makes Sh-matrix approach an effective technique to simulate light scattering by particles of complex shape and surface structure. In this paper, we present cometary dust as an ensemble of Gaussian random particles. The shape of these particles is described by a log-normal distribution of their radius length and direction (Muinonen, EMP, 72, 1996). Changing one of the parameters of this distribution, the correlation angle, from 0 to 90 deg., we can model a variety of particles from spheres to particles of a random complex shape. We survey the angular and spectral dependencies of intensity and polarization resulted from light scattering by such particles, studying how they depend on the particle shape, size, and composition (including porous particles to simulate aggregates) to find the best fit to the cometary observations.

Effects of vacancy defects on the interfacial shear strength of carbon nanotube reinforced polymer composite.

PubMed

Chowdhury, Sanjib Chandra; Okabe, Tomonaga; Nishikawa, Masaaki

2010-02-01

We investigate the effects of the vacancy defects (i.e., missing atoms) in carbon nanotubes (CNTs) on the interfacial shear strength (ISS) of the CNT-polyethylene composite with the molecular dynamics simulation. In the simulation, the crystalline polyethylene matrix is set up in a hexagonal array with the polymer chains parallel to the CNT axis. Vacancy defects in the CNT are introduced by removing the corresponding atoms from the pristine CNT (i.e., CNT without any defect). Three patterns of vacancy defects with three different sizes are considered. Two types of interfaces, with and without cross-links between the CNT and the matrix are also considered here. Polyethylene chains are used as cross-links between the CNT and the matrix. The Brenner potential is used for the carbon-carbon interaction in the CNT, while the polymer is modeled by a united-atom potential. The nonbonded van der Waals interaction between the CNT and the polymer matrix and within the polymer matrix itself is modeled with the Lennard-Jones potential. To determine the ISS, we conduct the CNT pull-out from the polymer matrix and the ISS has been estimated with the change of total potential energy of the CNT-polymer system. The simulation results reveal that the vacancy defects significantly influence the ISS. Moreover, the simulation clarifies that CNT breakage occurs during the pull-out process for large size vacancy defect which ultimately reduces the reinforcement.

Residual stresses in shape memory alloy fiber reinforced aluminium matrix composite

NASA Astrophysics Data System (ADS)

Tsz Loong, Tang; Jamian, Saifulnizan; Ismail, Al Emran; Nur, Nik Hisyammudin Muhd; Watanabe, Yoshimi

2017-01-01

Process-induced residual stress in shape memory alloy (SMA) fiber reinforced aluminum (Al) matrix composite was simulated by ANSYS APDL. The manufacturing process of the composite named as NiTi/Al is start with loading and unloading process of nickel titanium (NiTi) wire as SMA to generate a residual plastic strain. Then, this plastic deformed NiTi wire would be embedded into Al to become a composite. Lastly, the composite is heated form 289 K to 363 K and then cooled back to 300 K. Residual stress is generated in composite because of shape memory effect of NiTi and mismatch of thermal coefficient between NiTi wire and Al matrix of composite. ANSYS APDL has been used to simulate the distribution of residual stress and strain in this process. A sensitivity test has been done to determine the optimum number of nodes and elements used. Hence, the number of nodes and elements used are 15680 and 13680, respectively. Furthermore, the distribution of residual stress and strain of nickel fiber reinforced aluminium matrix composite (Ni/Al) and titanium fiber reinforced aluminium matrix composite (Ti/Al) under same simulation process also has been simulated by ANSYS APDL as comparison to NiTi/Al. The simulation results show that compressive residual stress is generated on Al matrix of Ni/Al, Ti/Al and NiTi/Al during heating and cooling process. Besides that, they also have similar trend of residual stress distribution but difference in term of value. For Ni/Al and Ti/Al, they are 0.4% difference on their maximum compressive residual stress at 363K. At same circumstance, NiTi/Al has higher residual stress value which is about 425% higher than Ni/Al and Ti/Al composite. This implies that shape memory effect of NiTi fiber reinforced in composite able to generated higher compressive residual stress in Al matrix, hence able to enhance tensile property of the composite.

Quantifying lost information due to covariance matrix estimation in parameter inference

NASA Astrophysics Data System (ADS)

Sellentin, Elena; Heavens, Alan F.

2017-02-01

Parameter inference with an estimated covariance matrix systematically loses information due to the remaining uncertainty of the covariance matrix. Here, we quantify this loss of precision and develop a framework to hypothetically restore it, which allows to judge how far away a given analysis is from the ideal case of a known covariance matrix. We point out that it is insufficient to estimate this loss by debiasing the Fisher matrix as previously done, due to a fundamental inequality that describes how biases arise in non-linear functions. We therefore develop direct estimators for parameter credibility contours and the figure of merit, finding that significantly fewer simulations than previously thought are sufficient to reach satisfactory precisions. We apply our results to DES Science Verification weak lensing data, detecting a 10 per cent loss of information that increases their credibility contours. No significant loss of information is found for KiDS. For a Euclid-like survey, with about 10 nuisance parameters we find that 2900 simulations are sufficient to limit the systematically lost information to 1 per cent, with an additional uncertainty of about 2 per cent. Without any nuisance parameters, 1900 simulations are sufficient to only lose 1 per cent of information. We further derive estimators for all quantities needed for forecasting with estimated covariance matrices. Our formalism allows to determine the sweetspot between running sophisticated simulations to reduce the number of nuisance parameters, and running as many fast simulations as possible.

Exploring multicollinearity using a random matrix theory approach.

PubMed

Feher, Kristen; Whelan, James; Müller, Samuel

2012-01-01

Clustering of gene expression data is often done with the latent aim of dimension reduction, by finding groups of genes that have a common response to potentially unknown stimuli. However, what is poorly understood to date is the behaviour of a low dimensional signal embedded in high dimensions. This paper introduces a multicollinear model which is based on random matrix theory results, and shows potential for the characterisation of a gene cluster's correlation matrix. This model projects a one dimensional signal into many dimensions and is based on the spiked covariance model, but rather characterises the behaviour of the corresponding correlation matrix. The eigenspectrum of the correlation matrix is empirically examined by simulation, under the addition of noise to the original signal. The simulation results are then used to propose a dimension estimation procedure of clusters from data. Moreover, the simulation results warn against considering pairwise correlations in isolation, as the model provides a mechanism whereby a pair of genes with `low' correlation may simply be due to the interaction of high dimension and noise. Instead, collective information about all the variables is given by the eigenspectrum.

Integrating Nonadditive Genomic Relationship Matrices into the Study of Genetic Architecture of Complex Traits.

PubMed

Nazarian, Alireza; Gezan, Salvador A

2016-03-01

The study of genetic architecture of complex traits has been dramatically influenced by implementing genome-wide analytical approaches during recent years. Of particular interest are genomic prediction strategies which make use of genomic information for predicting phenotypic responses instead of detecting trait-associated loci. In this work, we present the results of a simulation study to improve our understanding of the statistical properties of estimation of genetic variance components of complex traits, and of additive, dominance, and genetic effects through best linear unbiased prediction methodology. Simulated dense marker information was used to construct genomic additive and dominance matrices, and multiple alternative pedigree- and marker-based models were compared to determine if including a dominance term into the analysis may improve the genetic analysis of complex traits. Our results showed that a model containing a pedigree- or marker-based additive relationship matrix along with a pedigree-based dominance matrix provided the best partitioning of genetic variance into its components, especially when some degree of true dominance effects was expected to exist. Also, we noted that the use of a marker-based additive relationship matrix along with a pedigree-based dominance matrix had the best performance in terms of accuracy of correlations between true and estimated additive, dominance, and genetic effects. © The American Genetic Association 2015. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Biomimetic Mineralization on a Macroporous Cellulose-Based Matrix for Bone Regeneration

PubMed Central

Petrauskaite, Odeta; Gomes, Pedro de Sousa; Fernandes, Maria Helena; Juodzbalys, Gintaras; Maminskas, Julius

2013-01-01

The aim of this study is to investigate the biomimetic mineralization on a cellulose-based porous matrix with an improved biological profile. The cellulose matrix was precalcified using three methods: (i) cellulose samples were treated with a solution of calcium chloride and diammonium hydrogen phosphate; (ii) the carboxymethylated cellulose matrix was stored in a saturated calcium hydroxide solution; (iii) the cellulose matrix was mixed with a calcium silicate solution in order to introduce silanol groups and to combine them with calcium ions. All the methods resulted in a mineralization of the cellulose surfaces after immersion in a simulated body fluid solution. Over a period of 14 days, the matrix was completely covered with hydroxyapatite crystals. Hydroxyapatite formation depended on functional groups on the matrix surface as well as on the precalcification method. The largest hydroxyapatite crystals were obtained on the carboxymethylated cellulose matrix treated with calcium hydroxide solution. The porous cellulose matrix was not cytotoxic, allowing the adhesion and proliferation of human osteoblastic cells. Comparatively, improved cell adhesion and growth rate were achieved on the mineralized cellulose matrices. PMID:24163816

Thermotropic phase transitions in model membranes of the outer skin layer based on ceramide 6

NASA Astrophysics Data System (ADS)

Gruzinov, A. Yu.; Kiselev, M. A.; Ermakova, E. V.; Zabelin, A. V.

2014-01-01

The lipid intercellular matrix stratum corneum of the outer skin layer is a multilayer membrane consisting of a complex mixture of different lipids: ceramides, fatty acids, cholesterol, and its derivatives. The basis of the multilayer membrane is the lipid bilayer, i.e., a two-dimensional liquid crystal. Currently, it is known that the main way of substance penetration through the skin is the lipid matrix. The complexity of the actual biological system does not allow reliable direct study of its properties; therefore, system modeling is often used. Phase transitions in the lipid system whose composition simulates the native lipid matrix are studied by the X-ray synchrotron radiation diffraction method.

Simulation of irradiation hardening of Zircaloy within plate-type dispersion nuclear fuel elements

NASA Astrophysics Data System (ADS)

Jiang, Yijie; Wang, Qiming; Cui, Yi; Huo, Yongzhong; Ding, Shurong

2011-06-01

Within plate-type dispersion nuclear fuel elements, the metal matrix and cladding attacked continuously by fast neutrons undergo irradiation hardening, which might have remarkable effects upon the mechanical behaviors within fuel elements. In this paper, with the irradiation hardening effect of metal materials mainly considered together with irradiation growth effect of the cladding, the three-dimensional large-deformation constitutive relations for the metal matrix and cladding are developed. The method of virtual temperature increase in the previous studies is further developed to model the irradiation swelling of fuel particles; the method of anisotropic thermal expansion is introduced to model irradiation growth of the cladding; and a method of multi-step-temperature loading is proposed to simulate the coupling features of irradiation-induced swelling of the fuel particles together with irradiation growth of the cladding. Above all, based on the developed relationship between irradiation growth at certain burnup and the loaded virtual temperatures, with considering that certain burnup corresponds to certain fast neutron fluence, the time-dependent constitutive relation due to irradiation hardening effect is replaced by the virtual-temperature-dependent one which is introduced into the commercial software to simulate the irradiation hardening effects of the matrix and cladding. Numerical simulations of the irradiation-induced mechanical behaviors are implemented with the finite element method in consideration of the micro-structure of the fuel meat. The obtained results indicate that when the irradiation hardening effects are introduced into the constitutive relations of the metal matrix and cladding: (1) higher maximum Mises stresses for certain burnup at the matrix exist with the equivalent plastic strains remaining almost the same at lower burnups; (2) the maximum Mises stresses for certain burnup at the cladding are enhanced while the maximum equivalent plastic strains are reduced; and (3) the maximum first principal stresses for certain burnup at the matrix or the cladding are lower than the ones without the hardening effect, and the differences are found to increase with burnup; and the variation rules of the interfacial stresses are similar.

Contaminant transport in fractured rocks with significant matrix permeability, using natural fracture geometries

NASA Astrophysics Data System (ADS)

Odling, Noelle E.; Roden, Julie E.

1997-09-01

Some results from numerical models of flow and contaminant transport in fractured permeable rocks, where fractures are more conductive than rock matrix, are described. The 2D flow field in the fractured and permeable rock matrix is calculated using a finite difference, 'conductance mesh' method, and the contaminant transport is simulated by particle tracking methods using an advection-biased, random walk technique. The model is applied to simulated and naturally occurring fracture patterns. The simulated pattern is an en echelon array of unconnected fractures, as an example of a common, naturally occurring fracture geometry. Two natural fracture patterns are used: one of unconnected, sub-parallel fractures and one with oblique fracture sets which is well connected. Commonly occurring matrix permeability and fracture aperture values are chosen. The simulations show that the presence of fractures creates complex and heterogeneous flow fields and contaminant distribution in the permeable rock matrix. The modelling results have shown that some effects are non-intuitive and therefore difficult to foresee without the help of a model. With respect to contaminant transport rates and plume heterogeneity, it was found that fracture connectivity (crucial when the matrix is impermeable) can play a secondary role to fracture orientation and density. Connected fracture systems can produce smooth break-through curves of contaminants summed over, for example, a bore-hole length, whereas in detail the contaminant plume is spatially highly heterogeneous. Close to a constant-pressure boundary (e.g. an extraction bore-hole), flow and contaminants can be channelled by fractures. Thus observations at a bore-hole may suggest that contaminants are largely confined to the fracture system, when, in fact, significant contamination resides in the matrix.

Tensile strength and fracture of cemented granular aggregates.

PubMed

Affes, R; Delenne, J-Y; Monerie, Y; Radjaï, F; Topin, V

2012-11-01

Cemented granular aggregates include a broad class of geomaterials such as sedimentary rocks and some biomaterials such as the wheat endosperm. We present a 3D lattice element method for the simulation of such materials, modeled as a jammed assembly of particles bound together by a matrix partially filling the interstitial space. From extensive simulation data, we analyze the mechanical properties of aggregates subjected to tensile loading as a function of matrix volume fraction and particle-matrix adhesion. We observe a linear elastic behavior followed by a brutal failure along a fracture surface. The effective stiffness before failure increases almost linearly with the matrix volume fraction. We show that the tensile strength of the aggregates increases with both the increasing tensile strength at the particle-matrix interface and decreasing stress concentration as a function of matrix volume fraction. The proportion of broken bonds in the particle phase reveals a range of values of the particle-matrix adhesion and matrix volume fraction for which the cracks bypass the particles and hence no particle damage occurs. This limit is shown to depend on the relative toughness of the particle-matrix interface with respect to the particles.

Carbon isotope composition of ambient CO2 and recycling: a matrix simulation model

USGS Publications Warehouse

da Silveira Lobo Sternberg, Leonel; DeAngelis, Donald L.

2002-01-01

The relationship between isotopic composition and concentration of ambient CO2 in a canopy and its associated convective boundary layer was modeled. The model divides the canopy and convective boundary layer into several layers. Photosynthesis, respiration, and exchange between each layer can be simulated by matrix equations. This simulation can be used to calculate recycling; defined here as the amount of respired CO2 re-fixed by photosynthesis relative to the total amount of respired CO2. At steady state the matrix equations can be solved for the canopy and convective boundary layer CO2 concentration and isotopic profile, which can be used to calculate a theoretical recycling index according to a previously developed equation. There is complete agreement between simulated and theoretical recycling indices for different exchange scenarios. Recycling indices from a simulation of gas exchange between a heterogeneous vegetation canopy and the troposphere also agreed with a more generalized form of the theoretical recycling equation developed here.

Deploy production sliding mesh capability with linear solver benchmarking.

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

Domino, Stefan P.; Thomas, Stephen; Barone, Matthew F.

Wind applications require the ability to simulate rotating blades. To support this use-case, a novel design-order sliding mesh algorithm has been developed and deployed. The hybrid method combines the control volume finite element methodology (CVFEM) with concepts found within a discontinuous Galerkin (DG) finite element method (FEM) to manage a sliding mesh. The method has been demonstrated to be design-order for the tested polynomial basis (P=1 and P=2) and has been deployed to provide production simulation capability for a Vestas V27 (225 kW) wind turbine. Other stationary and canonical rotating ow simulations are also presented. As the majority of wind-energymore » applications are driving extensive usage of hybrid meshes, a foundational study that outlines near-wall numerical behavior for a variety of element topologies is presented. Results indicate that the proposed nonlinear stabilization operator (NSO) is an effective stabilization methodology to control Gibbs phenomena at large cell Peclet numbers. The study also provides practical mesh resolution guidelines for future analysis efforts. Application-driven performance and algorithmic improvements have been carried out to increase robustness of the scheme on hybrid production wind energy meshes. Specifically, the Kokkos-based Nalu Kernel construct outlined in the FY17/Q4 ExaWind milestone has been transitioned to the hybrid mesh regime. This code base is exercised within a full V27 production run. Simulation timings for parallel search and custom ghosting are presented. As the low-Mach application space requires implicit matrix solves, the cost of matrix reinitialization has been evaluated on a variety of production meshes. Results indicate that at low element counts, i.e., fewer than 100 million elements, matrix graph initialization and preconditioner setup times are small. However, as mesh sizes increase, e.g., 500 million elements, simulation time associated with \\setup-up" costs can increase to nearly 50% of overall simulation time when using the full Tpetra solver stack and nearly 35% when using a mixed Tpetra- Hypre-based solver stack. The report also highlights the project achievement of surpassing the 1 billion element mesh scale for a production V27 hybrid mesh. A detailed timing breakdown is presented that again suggests work to be done in the setup events associated with the linear system. In order to mitigate these initialization costs, several application paths have been explored, all of which are designed to reduce the frequency of matrix reinitialization. Methods such as removing Jacobian entries on the dynamic matrix columns (in concert with increased inner equation iterations), and lagging of Jacobian entries have reduced setup times at the cost of numerical stability. Artificially increasing, or bloating, the matrix stencil to ensure that full Jacobians are included is developed with results suggesting that this methodology is useful in decreasing reinitialization events without loss of matrix contributions. With the above foundational advances in computational capability, the project is well positioned to begin scientific inquiry on a variety of wind-farm physics such as turbine/turbine wake interactions.« less

Effects of sample size on estimates of population growth rates calculated with matrix models.

PubMed

Fiske, Ian J; Bruna, Emilio M; Bolker, Benjamin M

2008-08-28

Matrix models are widely used to study the dynamics and demography of populations. An important but overlooked issue is how the number of individuals sampled influences estimates of the population growth rate (lambda) calculated with matrix models. Even unbiased estimates of vital rates do not ensure unbiased estimates of lambda-Jensen's Inequality implies that even when the estimates of the vital rates are accurate, small sample sizes lead to biased estimates of lambda due to increased sampling variance. We investigated if sampling variability and the distribution of sampling effort among size classes lead to biases in estimates of lambda. Using data from a long-term field study of plant demography, we simulated the effects of sampling variance by drawing vital rates and calculating lambda for increasingly larger populations drawn from a total population of 3842 plants. We then compared these estimates of lambda with those based on the entire population and calculated the resulting bias. Finally, we conducted a review of the literature to determine the sample sizes typically used when parameterizing matrix models used to study plant demography. We found significant bias at small sample sizes when survival was low (survival = 0.5), and that sampling with a more-realistic inverse J-shaped population structure exacerbated this bias. However our simulations also demonstrate that these biases rapidly become negligible with increasing sample sizes or as survival increases. For many of the sample sizes used in demographic studies, matrix models are probably robust to the biases resulting from sampling variance of vital rates. However, this conclusion may depend on the structure of populations or the distribution of sampling effort in ways that are unexplored. We suggest more intensive sampling of populations when individual survival is low and greater sampling of stages with high elasticities.

Status of the MIND simulation and analysis

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

Cervera Villanueva, A.; Martin-Albo, J.; Laing, A.

2010-03-30

A realistic simulation of the Neutrino Factory detectors is required in order to fully understand the sensitivity of such a facility to the remaining parameters and degeneracies of the neutrino mixing matrix. Here described is the status of a modular software framework being developed to accommodate such a study. The results of initial studies of the reconstruction software and expected efficiency curves in the context of the golden channel are given.

Inclined Fiber Pullout from a Cementitious Matrix: A Numerical Study

PubMed Central

Zhang, Hui; Yu, Rena C.

2016-01-01

It is well known that fibers improve the performance of cementitious composites by acting as bridging ligaments in cracks. Such bridging behavior is often studied through fiber pullout tests. The relation between the pullout force vs. slip end displacement is characteristic of the fiber-matrix interface. However, such a relation varies significantly with the fiber inclination angle. In the current work, we establish a numerical model to simulate the entire pullout process by explicitly representing the fiber, matrix and the interface for arbitrary fiber orientations. Cohesive elements endorsed with mixed-mode fracture capacities are implemented to represent the bond-slip behavior at the interface. Contact elements with Coulomb’s friction are placed at the interface to simulate frictional contact. The bond-slip behavior is first calibrated through pull-out curves for fibers aligned with the loading direction, then validated against experimental results for steel fibers oriented at 30∘ and 60∘. Parametric studies are then performed to explore the influences of both material properties (fiber yield strength, matrix tensile strength, interfacial bond) and geometric factors (fiber diameter, embedment length and inclination angle) on the overall pullout behavior, in particular on the maximum pullout load. The proposed methodology provides the necessary pull-out curves for a fiber oriented at a given angle for multi-scale models to study fracture in fiber-reinforced cementitious materials. The novelty lies in its capacity to capture the entire pullout process for a fiber with an arbitrary inclination angle. PMID:28773921

Inclined Fiber Pullout from a Cementitious Matrix: A Numerical Study.

PubMed

Zhang, Hui; Yu, Rena C

2016-09-26

It is well known that fibers improve the performance of cementitious composites by acting as bridging ligaments in cracks. Such bridging behavior is often studied through fiber pullout tests. The relation between the pullout force vs. slip end displacement is characteristic of the fiber-matrix interface. However, such a relation varies significantly with the fiber inclination angle. In the current work, we establish a numerical model to simulate the entire pullout process by explicitly representing the fiber, matrix and the interface for arbitrary fiber orientations. Cohesive elements endorsed with mixed-mode fracture capacities are implemented to represent the bond-slip behavior at the interface. Contact elements with Coulomb's friction are placed at the interface to simulate frictional contact. The bond-slip behavior is first calibrated through pull-out curves for fibers aligned with the loading direction, then validated against experimental results for steel fibers oriented at 30 ∘ and 60 ∘ . Parametric studies are then performed to explore the influences of both material properties (fiber yield strength, matrix tensile strength, interfacial bond) and geometric factors (fiber diameter, embedment length and inclination angle) on the overall pullout behavior, in particular on the maximum pullout load. The proposed methodology provides the necessary pull-out curves for a fiber oriented at a given angle for multi-scale models to study fracture in fiber-reinforced cementitious materials. The novelty lies in its capacity to capture the entire pullout process for a fiber with an arbitrary inclination angle.

Population clustering based on copy number variations detected from next generation sequencing data.

PubMed

Duan, Junbo; Zhang, Ji-Gang; Wan, Mingxi; Deng, Hong-Wen; Wang, Yu-Ping

2014-08-01

Copy number variations (CNVs) can be used as significant bio-markers and next generation sequencing (NGS) provides a high resolution detection of these CNVs. But how to extract features from CNVs and further apply them to genomic studies such as population clustering have become a big challenge. In this paper, we propose a novel method for population clustering based on CNVs from NGS. First, CNVs are extracted from each sample to form a feature matrix. Then, this feature matrix is decomposed into the source matrix and weight matrix with non-negative matrix factorization (NMF). The source matrix consists of common CNVs that are shared by all the samples from the same group, and the weight matrix indicates the corresponding level of CNVs from each sample. Therefore, using NMF of CNVs one can differentiate samples from different ethnic groups, i.e. population clustering. To validate the approach, we applied it to the analysis of both simulation data and two real data set from the 1000 Genomes Project. The results on simulation data demonstrate that the proposed method can recover the true common CNVs with high quality. The results on the first real data analysis show that the proposed method can cluster two family trio with different ancestries into two ethnic groups and the results on the second real data analysis show that the proposed method can be applied to the whole-genome with large sample size consisting of multiple groups. Both results demonstrate the potential of the proposed method for population clustering.

Coherent nonlinear optical studies of elementary processes in biological complexes: diagrammatic techniques based on the wave function versus the density matrix

PubMed Central

Biggs, Jason D.; Voll, Judith A.; Mukamel, Shaul

2012-01-01

Two types of diagrammatic approaches for the design and simulation of nonlinear optical experiments (closed-time path loops based on the wave function and double-sided Feynman diagrams for the density matrix) are presented and compared. We give guidelines for the assignment of relevant pathways and provide rules for the interpretation of existing nonlinear experiments in carotenoids. PMID:22753822

Evaluating Process Improvement Courses of Action Through Modeling and Simulation

DTIC Science & Technology

2017-09-16

changes to a process is time consuming and has potential to overlook stochastic effects. By modeling a process as a Numerical Design Structure Matrix...13 Methods to Evaluate Process Performance ................................................................15 The Design Structure...Matrix ......................................................................................16 Numerical Design Structure Matrix

Kinetics and mechanism of release from glyceryl monostearate-based implants: evaluation of release in a gel simulating in vivo implantation.

PubMed

Allababidi, S; Shah, J C

1998-06-01

The overall objective of the study was to design an implantable delivery system based on glyceryl monostearate (GMS) for the site-specific delivery of antibiotics for the prevention of surgical wound infection. To design the implant, a release method had to be developed that simulate the in vivo implantation conditions to be able to predict the release characteristics from the implants when they are actually used in vivo. Also, identifying the release kinetics and mechanism and evaluating the factors that influence the release of drugs from the GMS-based matrix were necessary to allow further design of implants that could yield a desired release rate. The release of cefazolin was monitored from GMS matrixes implanted into agar gel, simulating subcutaneous tissues with respect to viscosity and water content. The gel method resulted in observation of spatial and temporal concentration profiles in the immediate vicinity of the implants, indicating the benefits of local drug delivery; however, there was no significant difference between the cumulative release profiles by the gel method or the vial release method. The release of cefazolin from the GMS-based matrix with the vial method followed Higuchi's square root of time kinetics. The release rate was found to be directly proportional to cefazolin load (A) and the surface area (SA) of the matrix as expressed by the following equation: = 0.24ASA. On the basis of this equation, one can design a variety of GMS matrixes that would result in a desired release rate or release duration. This also indicated that cefazolin release followed the release kinetics of a freely soluble drug from an insoluble matrix and hence it is a diffusion-controlled process. The effect of drug solubility on the release kinetics was determined by comparing the release kinetics of the poorly water soluble ciprofloxacin (0.16 mg/mL) to that of the highly water soluble cefazolin (325 mg/mL). The release duration of ciprofloxacin (80 h) was longer than that of cefazolin (25 h) from identical GMS matrixes. Although ciprofloxacin release was initially controlled by the matrix, agitation accelerated disintegration of the matrix and release due to its poor solubility, and ciprofloxacin release appeared to be a dissolution-controlled process following zero-order release kinetics.

Simulation study of the carbon dioxide enhanced oil recovery pilot test in the Griffithsville Field, Lincoln County, West Virginia

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

Brummert, A.C.

1990-09-01

A carbon dioxide pilot test was conducted in the Griffithsville Field, Lincoln County, West Virginia, on a 90-acre tract containing nine 10-acre, normal, five-spot patterns arranged in a 3 {times} 3 matrix. This post-flood simulation study evaluates the initial pressure buildup phase of water injection, the carbon dioxide injection phase, and the chase water injection phase. Core data, geophysical well logs, fluid property data, well test data, and injection/production histories were used in setting up the data input record for the reservoir simulator. The reservoir simulator was IMEX, a four-component, black-oil reservoir simulator. 23 refs., 15 figs., 3 tabs.

Finding a Hadamard matrix by simulated annealing of spin vectors

NASA Astrophysics Data System (ADS)

Bayu Suksmono, Andriyan

2017-05-01

Reformulation of a combinatorial problem into optimization of a statistical-mechanics system enables finding a better solution using heuristics derived from a physical process, such as by the simulated annealing (SA). In this paper, we present a Hadamard matrix (H-matrix) searching method based on the SA on an Ising model. By equivalence, an H-matrix can be converted into a seminormalized Hadamard (SH) matrix, whose first column is unit vector and the rest ones are vectors with equal number of -1 and +1 called SH-vectors. We define SH spin vectors as representation of the SH vectors, which play a similar role as the spins on Ising model. The topology of the lattice is generalized into a graph, whose edges represent orthogonality relationship among the SH spin vectors. Starting from a randomly generated quasi H-matrix Q, which is a matrix similar to the SH-matrix without imposing orthogonality, we perform the SA. The transitions of Q are conducted by random exchange of {+, -} spin-pair within the SH-spin vectors that follow the Metropolis update rule. Upon transition toward zeroth energy, the Q-matrix is evolved following a Markov chain toward an orthogonal matrix, at which the H-matrix is said to be found. We demonstrate the capability of the proposed method to find some low-order H-matrices, including the ones that cannot trivially be constructed by the Sylvester method.

Complex Langevin simulation of a random matrix model at nonzero chemical potential

DOE PAGES

Bloch, Jacques; Glesaaen, Jonas; Verbaarschot, Jacobus J. M.; ...

2018-03-06

In this study we test the complex Langevin algorithm for numerical simulations of a random matrix model of QCD with a first order phase transition to a phase of finite baryon density. We observe that a naive implementation of the algorithm leads to phase quenched results, which were also derived analytically in this article. We test several fixes for the convergence issues of the algorithm, in particular the method of gauge cooling, the shifted representation, the deformation technique and reweighted complex Langevin, but only the latter method reproduces the correct analytical results in the region where the quark mass ismore » inside the domain of the eigenvalues. In order to shed more light on the issues of the methods we also apply them to a similar random matrix model with a milder sign problem and no phase transition, and in that case gauge cooling solves the convergence problems as was shown before in the literature.« less

Complex Langevin simulation of a random matrix model at nonzero chemical potential

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

Bloch, Jacques; Glesaaen, Jonas; Verbaarschot, Jacobus J. M.

In this study we test the complex Langevin algorithm for numerical simulations of a random matrix model of QCD with a first order phase transition to a phase of finite baryon density. We observe that a naive implementation of the algorithm leads to phase quenched results, which were also derived analytically in this article. We test several fixes for the convergence issues of the algorithm, in particular the method of gauge cooling, the shifted representation, the deformation technique and reweighted complex Langevin, but only the latter method reproduces the correct analytical results in the region where the quark mass ismore » inside the domain of the eigenvalues. In order to shed more light on the issues of the methods we also apply them to a similar random matrix model with a milder sign problem and no phase transition, and in that case gauge cooling solves the convergence problems as was shown before in the literature.« less

Simulation of Optical Resonators for Vertical-Cavity Surface-Emitting Lasers (vcsel)

NASA Astrophysics Data System (ADS)

Mansour, Mohy S.; Hassen, Mahmoud F. M.; El-Nozahey, Adel M.; Hafez, Alaa S.; Metry, Samer F.

2010-04-01

Simulation and modeling of the reflectivity and transmissivity of the multilayer DBR of VCSEL, as well as inside the active region quantum well are analyzed using the characteristic matrix method. The electric field intensity distributions inside such vertical-cavity structure are calculated. A software program under MATLAB environment is constructed for the simulation. This study was performed for two specific Bragg wavelengths 980 nm and 370 nm for achieving a resonant periodic gain (RPG)

NASA Glenn Research Center UEET (Ultra-Efficient Engine Technology) Program: Agenda and Abstracts

NASA Technical Reports Server (NTRS)

Manthey, Lri

2001-01-01

Topics discussed include: UEET Overview; Technology Benefits; Emissions Overview; P&W Low Emissions Combustor Development; GE Low Emissions Combustor Development; Rolls-Royce Low Emissions Combustor Development; Honeywell Low Emissions Combustor Development; NASA Multipoint LDI Development; Stanford Activities In Concepts for Advanced Gas Turbine Combustors; Large Eddy Simulation (LES) of Gas Turbine Combustion; NASA National Combustion Code Simulations; Materials Overview; Thermal Barrier Coatings for Airfoil Applications; Disk Alloy Development; Turbine Blade Alloy; Ceramic Matrix Composite (CMC) Materials Development; Ceramic Matrix Composite (CMC) Materials Characterization; Environmental Barrier Coatings (EBC) for Ceramic Matrix Composite (CMC) Materials; Ceramic Matrix Composite Vane Rig Testing and Design; Ultra-High Temperature Ceramic (UHTC) Development; Lightweight Structures; NPARC Alliance; Technology Transfer and Commercialization; and Turbomachinery Overview; etc.

Conformational effects on cationization of poly(ethylene glycol) by alkali metal ions in matrix-assisted laser desorption/ionization time-of-flight mass spectrometry

NASA Astrophysics Data System (ADS)

Shimada, Kayori; Matsuyama, Shigetomo; Saito, Takeshi; Kinugasa, Shinichi; Nagahata, Ritsuko; Kawabata, Shin-Ichirou

2005-12-01

Conformational effects of polymer chains on matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOFMS) were studied by using an equimolar mixture of uniform poly(ethylene glycol)s (PEGs) and by molecular dynamics simulations. Uniform PEGs with degrees of polymerization n = 8-39 were separated from commercial PEG samples by preparative supercritical fluid chromatography. MALDI-TOFMS spectra of an equimolar mixture of the uniform PEGs in aqueous ethanol were measured by adding a mixture of 2,5-dihydroxybenzoic acid (as a matrix reagent) and five alkali metal chlorides (LiCl, NaCl, KCl, RbCl, and CsCl). After optimization of the matrix concentration and laser power, five types of adduct cationized by Li+, Na+, K+, Rb+, and Cs+ could be identified simultaneously in the same spectrum. In the lower molecular-mass region around 103, the spectral intensity increase rapidly with increasing molecular mass of PEG; this rapid increase in the spectral intensity started at a lower molecular mass for smaller adduct cations. Molecular dynamics simulations were used to calculated the affinity of PEG for the adduct cations. These experimental and simulated results showed that the observed spectral intensities in MALDI-TOFMS were markedly affected by the species of adduct cations and the degree of polymerization of the PEG, and that they were dependent on the stability of the PEG-cation complex.

Rate-dependent behavior of the amorphous phase of spider dragline silk.

PubMed

Patil, Sandeep P; Markert, Bernd; Gräter, Frauke

2014-06-03

The time-dependent stress-strain behavior of spider dragline silk was already observed decades ago, and has been attributed to the disordered sequences in silk proteins, which compose the soft amorphous matrix. However, the actual molecular origin and magnitude of internal friction within the amorphous matrix has remained inaccessible, because experimentally decomposing the mechanical response of the amorphous matrix from the embedded crystalline units is challenging. Here, we used atomistic molecular dynamics simulations to obtain friction forces for the relative sliding of peptide chains of Araneus diadematus spider silk within bundles of these chains as a representative unit of the amorphous matrix in silk fibers. We computed the friction coefficient and coefficient of viscosity of the amorphous phase to be in the order of 10(-6) Ns/m and 10(4) Ns/m(2), respectively, by extrapolating our simulation data to the viscous limit. Finally, we used a finite element method for the amorphous phase, solely based on parameters derived from molecular dynamics simulations including the newly determined coefficient of viscosity. With this model the time scales of stress relaxation, creep, and hysteresis were assessed, and found to be in line with the macroscopic time-dependent response of silk fibers. Our results suggest the amorphous phase to be the primary source of viscosity in silk and open up the avenue for finite element method studies of silk fiber mechanics including viscous effects. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Prediction of the effect of temperature on impact damage in carbon/epoxy laminates

NASA Astrophysics Data System (ADS)

Gómez del Río, T.; Zaera, R.; Navarro, C.

2003-09-01

The effect of temperature on impact damage in Carbon Fiber Reinforced Plastic (CFRP) tape laminates produced by low velocity impact was studied by numerical simulations made to model drop weight tower impact tests on carbon/epoxy laminate composites. The damage model was implemented into a user subroutine of the finite element code ABAQUS. The model takes into account the thermal stresses resulting form the different thermal expansion coefficients in each ply of the laminate. The tests and simulations show how temperature affects the propagation of each damage mode. Matrix cracking and delamination are greatly affected by low temperature, white matrix crushing and fibre failure appear only in a small region at all the impact energies and test temperatures.

Effective Thermal Conductivity of Spherical Particulate Nanocomposites: Comparison with Theoretical Models, Monte Carlo Simulations and Experiments

NASA Astrophysics Data System (ADS)

Machrafi, Hatim; Lebon, Georgy

2014-11-01

The purpose of this work is to study heat conduction in systems that are composed out of spherical micro-and nanoparticles dispersed in a bulk matrix. Special emphasis will be put on the dependence of the effective heat conductivity on various selected parameters as dimension and density of particles, interface interaction with the matrix. This is achieved by combining the effective medium approximation and extended irreversible thermodynamics, whose main feature is to elevate the heat flux vector to the status of independent variable. The model is illustrated by three examples: Silicium-Germanium, Silica-epoxy-resin and Copper-Silicium systems. Predictions of our model are in good agreement with other theoretical models, Monte-Carlo simulations and experimental data.

Joint Strength Control at the Fiber/Matrix Interface during the Production of Polymer Composite Materials Reinforced with High Performance Fibers

NASA Astrophysics Data System (ADS)

Kudinov, Vladimir V.; Korneeva, Natalia V.

2010-06-01

The paper presents the results obtained in the study of the joint strength between polymer matrix and high performance polyethylene fiber. The fiber/matrix joints simulate the unit cell of the fiber-reinforced composite materials. Effect of heat treatment on the composite properties at the interface was estimated by a multifilament wet-pull-out method. It was found that the joint strength may be increased with the help of extra heart treatment. Both the energy to peak load and the energy to failure for CM joints at various stages of loading were determined.

Topological Distances Between Brain Networks

PubMed Central

Lee, Hyekyoung; Solo, Victor; Davidson, Richard J.; Pollak, Seth D.

2018-01-01

Many existing brain network distances are based on matrix norms. The element-wise differences may fail to capture underlying topological differences. Further, matrix norms are sensitive to outliers. A few extreme edge weights may severely affect the distance. Thus it is necessary to develop network distances that recognize topology. In this paper, we introduce Gromov-Hausdorff (GH) and Kolmogorov-Smirnov (KS) distances. GH-distance is often used in persistent homology based brain network models. The superior performance of KS-distance is contrasted against matrix norms and GH-distance in random network simulations with the ground truths. The KS-distance is then applied in characterizing the multimodal MRI and DTI study of maltreated children.

Computational study of textured ferroelectric polycrystals: Dielectric and piezoelectric properties of template-matrix composites

NASA Astrophysics Data System (ADS)

Zhou, Jie E.; Yan, Yongke; Priya, Shashank; Wang, Yu U.

2017-01-01

Quantitative relationships between processing, microstructure, and properties in textured ferroelectric polycrystals and the underlying responsible mechanisms are investigated by phase field modeling and computer simulation. This study focuses on three important aspects of textured ferroelectric ceramics: (i) grain microstructure evolution during templated grain growth processing, (ii) crystallographic texture development as a function of volume fraction and seed size of the templates, and (iii) dielectric and piezoelectric properties of the obtained template-matrix composites of textured polycrystals. Findings on the third aspect are presented here, while an accompanying paper of this work reports findings on the first two aspects. In this paper, the competing effects of crystallographic texture and template seed volume fraction on the dielectric and piezoelectric properties of ferroelectric polycrystals are investigated. The phase field model of ferroelectric composites consisting of template seeds embedded in matrix grains is developed to simulate domain evolution, polarization-electric field (P-E), and strain-electric field (ɛ-E) hysteresis loops. The coercive field, remnant polarization, dielectric permittivity, piezoelectric coefficient, and dissipation factor are studied as a function of grain texture and template seed volume fraction. It is found that, while crystallographic texture significantly improves the polycrystal properties towards those of single crystals, a higher volume fraction of template seeds tends to decrease the electromechanical properties, thus canceling the advantage of ferroelectric polycrystals textured by templated grain growth processing. This competing detrimental effect is shown to arise from the composite effect, where the template phase possesses material properties inferior to the matrix phase, causing mechanical clamping and charge accumulation at inter-phase interfaces between matrix and template inclusions. The computational results are compared with complementary experiments, where good agreement is obtained.

Simulation of Fatigue Behavior of High Temperature Metal Matrix Composites

NASA Technical Reports Server (NTRS)

Tong, Mike T.; Singhal, Suren N.; Chamis, Christos C.; Murthy, Pappu L. N.

1996-01-01

A generalized relatively new approach is described for the computational simulation of fatigue behavior of high temperature metal matrix composites (HT-MMCs). This theory is embedded in a specialty-purpose computer code. The effectiveness of the computer code to predict the fatigue behavior of HT-MMCs is demonstrated by applying it to a silicon-fiber/titanium-matrix HT-MMC. Comparative results are shown for mechanical fatigue, thermal fatigue, thermomechanical (in-phase and out-of-phase) fatigue, as well as the effects of oxidizing environments on fatigue life. These results show that the new approach reproduces available experimental data remarkably well.

Representation of the crystalline rock matrix as a micro-Discrete Fracture Network: concepts and application

NASA Astrophysics Data System (ADS)

Trinchero, P.; Löfgren, M.; Bosbach, D.; Deissmann, G.; Ebrahimi, H.; Gylling, B.; Molinero, J.; Puigdomenech, I.; Selroos, J. O.; Sidborn, M.; Svensson, U.

2017-12-01

The matrix of crystalline rocks is typically constituted by mineral grains with characteristic sizes that vary from mm-scale (or less) up to cm-scale. These mineral grains are separated and intersected by micro-fractures, which build the so-called inter-granular space. Here, we present a generic model of the crystalline rock matrix, which is built upon a micro-Discrete Fracture Network (micro-DFN). To mimic the multiscale nature of grains and inter-granular space, different sets of micro-fractures are employed, each having a different length interval and intensity. The occurrence of these fracture sets is described by Poisson distributions, while the fracture aperture in these sets defines the porosity of the rock matrix. The proposed micro-DFN model is tested and calibrated against experimental observations from Forsmark (Sweden) and the resulting system is used to carry out numerical experiments aimed at assessing the redox buffering capacity of the heterogeneous crystalline rock matrix against the infiltration of glacial oxygenated melt-water. The chemically reactive mineral considered in this study is biotite, whose distribution is simulated with a single stochastic realization that honors the average abundance and grain size observed in mineralogical studies of Forsmark. The exposed surface area of biotite grains, which provide a source of ferrous ions that are in turn oxidized by the dissolved oxygen, is related to the underlying micro-DFN. The results of the mechanistic reactive transport simulations are compared to an existing analytical solution based on the assumption of homogeneity. This evaluation shows that the matrix indeed behaves as a composite system, with most of the oxygen being consumed in "highly reactive pathways" and a non negligible part of the oxygen diffuses deeper into the matrix. Sensitivity analyses to diffusivity show that this effect is more pronounced at high Damköhler numbers (diffusion limited regime) while at lower Damköhler numbers the solution approaches that predicted by the homogeneous model.

TRANSMISSION NETWORK PLANNING METHOD FOR COMPARATIVE STUDIES (JOURNAL VERSION)

EPA Science Inventory

An automated transmission network planning method for comparative studies is presented. This method employs logical steps that may closely parallel those taken in practice by the planning engineers. Use is made of a sensitivity matrix to simulate the engineers' experience in sele...

Modeling and parameter identification of impulse response matrix of mechanical systems

NASA Astrophysics Data System (ADS)

Bordatchev, Evgueni V.

1998-12-01

A method for studying the problem of modeling, identification and analysis of mechanical system dynamic characteristic in view of the impulse response matrix for the purpose of adaptive control is developed here. Two types of the impulse response matrices are considered: (i) on displacement, which describes the space-coupled relationship between vectors of the force and simulated displacement, which describes the space-coupled relationship between vectors of the force and simulated displacement and (ii) on acceleration, which also describes the space-coupled relationship between the vectors of the force and measured acceleration. The idea of identification consists of: (a) the practical obtaining of the impulse response matrix on acceleration by 'impact-response' technique; (b) the modeling and parameter estimation of the each impulse response function on acceleration through the fundamental representation of the impulse response function on displacement as a sum of the damped sine curves applying linear and non-linear least square methods; (c) simulating the impulse provides the additional possibility to calculate masses, damper and spring constants. The damped natural frequencies are used as a priori information and are found through the standard FFT analysis. The problem of double numerical integration is avoided by taking two derivations of the fundamental dynamic model of a mechanical system as linear combination of the mass-damper-spring subsystems. The identified impulse response matrix on displacement represents the dynamic properties of the mechanical system. From the engineering point of view, this matrix can be also understood as a 'dynamic passport' of the mechanical system and can be used for dynamic certification and analysis of the dynamic quality. In addition, the suggested approach mathematically reproduces amplitude-frequency response matrix in a low-frequency band and on zero frequency. This allows the possibility of determining the matrix of the static stiffness due to dynamic testing over the time of 10- 15 minutes. As a practical example, the dynamic properties in view of the impulse and frequency response matrices of the lathe spindle are obtained, identified and investigated. The developed approach for modeling and parameter identification appears promising for a wide range o industrial applications; for example, rotary systems.

The Particle Shape of WC Governing the Fracture Mechanism of Particle Reinforced Iron Matrix Composites.

PubMed

Li, Zulai; Wang, Pengfei; Shan, Quan; Jiang, Yehua; Wei, He; Tan, Jun

2018-06-11

In this work, tungsten carbide particles (WC p , spherical and irregular particles)-reinforced iron matrix composites were manufactured utilizing a liquid sintering technique. The mechanical properties and the fracture mechanism of WC p /iron matrix composites were investigated theoretically and experimentally. The crack schematic diagram and fracture simulation diagram of WC p /iron matrix composites were summarized, indicating that the micro-crack was initiated both from the interface for spherical and irregular WC p /iron matrix composites. However, irregular WC p had a tendency to form spherical WC p . The micro-cracks then expanded to a wide macro-crack at the interface, leading to a final failure of the composites. In comparison with the spherical WC p , the irregular WC p were prone to break due to the stress concentration resulting in being prone to generating brittle cracking. The study on the fracture mechanisms of WC p /iron matrix composites might provide a theoretical guidance for the design and engineering application of particle reinforced composites.

Optimizing for Large Planar Fractures in Multistage Horizontal Wells in Enhanced Geothermal Systems Using a Coupled Fluid and Geomechanics Simulator

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

Hu, Xiexiaomen; Tutuncu, Azra; Eustes, Alfred

Enhanced Geothermal Systems (EGS) could potentially use technological advancements in coupled implementation of horizontal drilling and multistage hydraulic fracturing techniques in tight oil and shale gas reservoirs along with improvements in reservoir simulation techniques to design and create EGS reservoirs. In this study, a commercial hydraulic fracture simulation package, Mangrove by Schlumberger, was used in an EGS model with largely distributed pre-existing natural fractures to model fracture propagation during the creation of a complex fracture network. The main goal of this study is to investigate optimum treatment parameters in creating multiple large, planar fractures to hydraulically connect a horizontal injectionmore » well and a horizontal production well that are 10,000 ft. deep and spaced 500 ft. apart from each other. A matrix of simulations for this study was carried out to determine the influence of reservoir and treatment parameters on preventing (or aiding) the creation of large planar fractures. The reservoir parameters investigated during the matrix simulations include the in-situ stress state and properties of the natural fracture set such as the primary and secondary fracture orientation, average fracture length, and average fracture spacing. The treatment parameters investigated during the simulations were fluid viscosity, proppant concentration, pump rate, and pump volume. A final simulation with optimized design parameters was performed. The optimized design simulation indicated that high fluid viscosity, high proppant concentration, large pump volume and pump rate tend to minimize the complexity of the created fracture network. Additionally, a reservoir with 'friendly' formation characteristics such as large stress anisotropy, natural fractures set parallel to the maximum horizontal principal stress (SHmax), and large natural fracture spacing also promote the creation of large planar fractures while minimizing fracture complexity.« less

Effects of radial compression on a novel simulated intervertebral disc-like assembly using bone marrow-derived mesenchymal stem cell cell-sheets for annulus fibrosus regeneration.

PubMed

See, Eugene Yong-Shun; Toh, Siew Lok; Goh, James Cho-Hong

2011-10-01

The aim of this study was to develop a tissue engineering approach in regenerating the annulus fibrosus (AF) as part of an overall strategy to produce a tissue-engineered intervertebral disc (IVD) replacement. To determine whether a rehabilitative simulation regime on bone marrow–derived mesenchymal stem cell cell-sheet is able to aid the regeneration of the AF. No previous study has used bone marrow–derived mesenchymal stem cell cell-sheets simulated by a rehabilitative regime to regenerate the AF. The approach was to use bone marrow–derived stem cells to form cell-sheets and incorporating them onto silk scaffolds to simulate the native lamellae of the AF. The in vitro experimental model used to study the efficacy of such a system was made up of the tissue engineering AF construct wrapped around a silicone disc to form a simulated IVD-like assembly. The assembly was cultured within a custom-designed bioreactor that provided a compressive mechanical stimulation onto the silicone disc. The silicone nucleus pulposus would bulge radially and compress the simulated AF to mimic the physiological conditions. The simulated IVD-like assembly was compressed using a rehabilitative regime that lasted for 4 weeks at 0.25 Hz, for 15 minutes each day. With the rehabilitative regime, the cell-sheets remained viable but showed a decrease in cell numbers and viability. Gene expression analysis showed significant upregulation of IVD-related genes and there was an increased ratio of collagen type II to collagen type I found within the extracellular matrix. The results suggested that a rehabilitative regime caused extensive remodeling to take place within the simulated IVD-like assembly, producing extracellular matrix similar to that found in the inner AF.

Photomask CD and LER characterization using Mueller matrix spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Heinrich, A.; Dirnstorfer, I.; Bischoff, J.; Meiner, K.; Ketelsen, H.; Richter, U.; Mikolajick, T.

2014-10-01

Critical dimension and line edge roughness on photomask arrays are determined with Mueller matrix spectroscopic ellipsometry. Arrays with large sinusoidal perturbations are measured for different azimuth angels and compared with simulations based on rigorous coupled wave analysis. Experiment and simulation show that line edge roughness leads to characteristic changes in the different Mueller matrix elements. The influence of line edge roughness is interpreted as an increase of isotropic character of the sample. The changes in the Mueller matrix elements are very similar when the arrays are statistically perturbed with rms roughness values in the nanometer range suggesting that the results on the sinusoidal test structures are also relevant for "real" mask errors. Critical dimension errors and line edge roughness have similar impact on the SE MM measurement. To distinguish between both deviations, a strategy based on the calculation of sensitivities and correlation coefficients for all Mueller matrix elements is shown. The Mueller matrix elements M13/M31 and M34/M43 are the most suitable elements due to their high sensitivities to critical dimension errors and line edge roughness and, at the same time, to a low correlation coefficient between both influences. From the simulated sensitivities, it is estimated that the measurement accuracy has to be in the order of 0.01 and 0.001 for the detection of 1 nm critical dimension error and 1 nm line edge roughness, respectively.

A new estimation of equivalent matrix block sizes in fractured media with two-phase flow applications in dual porosity models

NASA Astrophysics Data System (ADS)

Jerbi, Chahir; Fourno, André; Noetinger, Benoit; Delay, Frederick

2017-05-01

Single and multiphase flows in fractured porous media at the scale of natural reservoirs are often handled by resorting to homogenized models that avoid the heavy computations associated with a complete discretization of both fractures and matrix blocks. For example, the two overlapping continua (fractures and matrix) of a dual porosity system are coupled by way of fluid flux exchanges that deeply condition flow at the large scale. This characteristic is a key to realistic flow simulations, especially for multiphase flow as capillary forces and contrasts of fluid mobility compete in the extraction of a fluid from a capacitive matrix then conveyed through the fractures. The exchange rate between fractures and matrix is conditioned by the so-called mean matrix block size which can be viewed as the size of a single matrix block neighboring a single fracture within a mesh of a dual porosity model. We propose a new evaluation of this matrix block size based on the analysis of discrete fracture networks. The fundaments rely upon establishing at the scale of a fractured block the equivalence between the actual fracture network and a Warren and Root network only made of three regularly spaced fracture families parallel to the facets of the fractured block. The resulting matrix block sizes are then compared via geometrical considerations and two-phase flow simulations to the few other available methods. It is shown that the new method is stable in the sense it provides accurate sizes irrespective of the type of fracture network investigated. The method also results in two-phase flow simulations from dual porosity models very close to that from references calculated in finely discretized networks. Finally, calculations of matrix block sizes by this new technique reveal very rapid, which opens the way to cumbersome applications such as preconditioning a dual porosity approach applied to regional fractured reservoirs.

Laboratory analog and numerical study of groundwater flow and solute transport in a karst aquifer with conduit and matrix domains.

PubMed

Faulkner, Jonathan; Hu, Bill X; Kish, Stephen; Hua, Fei

2009-11-03

New mathematical and laboratory methods have been developed for simulating groundwater flow and solute transport in karst aquifers having conduits imbedded in a porous medium, such as limestone. The Stokes equations are used to model the flow in the conduits and the Darcy equation is used for the flow in the matrix. The Beavers-Joseph interface boundary conditions are adopted to describe the flow exchange at the interface boundary between the two domains. A laboratory analog is used to simulate the conduit and matrix domains of a karst aquifer. The conduit domain is located at the bottom of the transparent plexiglas laboratory analog and glass beads occupy the remaining space to represent the matrix domain. Water flows into and out of the two domains separately and each has its own supply and outflow reservoirs. Water and solute are exchanged through an interface between the two domains. Pressure transducers located within the matrix and conduit domains of the analog provide data that is processed and stored in digital format. Dye tracing experiments are recorded using time-lapse imaging. The data and images produced are analyzed by a spatial analysis program. The experiments provide not only hydraulic head distribution but also capture solute front images and mass exchange measurements between the conduit and matrix domains. In the experiment, we measure and record pressures, and quantify flow rates and solute transport. The results present a plausible argument that laboratory analogs can characterize groundwater water flow, solute transport, and mass exchange between the conduit and matrix domains in a karst aquifer. The analog validates the predictions of a numerical model and demonstrates the need of laboratory analogs to provide verification of proposed theories and the calibration of mathematical models.

Measurement Matrix Design for Phase Retrieval Based on Mutual Information

NASA Astrophysics Data System (ADS)

Shlezinger, Nir; Dabora, Ron; Eldar, Yonina C.

2018-01-01

In phase retrieval problems, a signal of interest (SOI) is reconstructed based on the magnitude of a linear transformation of the SOI observed with additive noise. The linear transform is typically referred to as a measurement matrix. Many works on phase retrieval assume that the measurement matrix is a random Gaussian matrix, which, in the noiseless scenario with sufficiently many measurements, guarantees invertability of the transformation between the SOI and the observations, up to an inherent phase ambiguity. However, in many practical applications, the measurement matrix corresponds to an underlying physical setup, and is therefore deterministic, possibly with structural constraints. In this work we study the design of deterministic measurement matrices, based on maximizing the mutual information between the SOI and the observations. We characterize necessary conditions for the optimality of a measurement matrix, and analytically obtain the optimal matrix in the low signal-to-noise ratio regime. Practical methods for designing general measurement matrices and masked Fourier measurements are proposed. Simulation tests demonstrate the performance gain achieved by the proposed techniques compared to random Gaussian measurements for various phase recovery algorithms.

Stochastic-Strength-Based Damage Simulation Tool for Ceramic Matrix and Polymer Matrix Composite Structures

NASA Technical Reports Server (NTRS)

Nemeth, Noel N.; Bednarcyk, Brett A.; Pineda, Evan J.; Walton, Owen J.; Arnold, Steven M.

2016-01-01

Stochastic-based, discrete-event progressive damage simulations of ceramic-matrix composite and polymer matrix composite material structures have been enabled through the development of a unique multiscale modeling tool. This effort involves coupling three independently developed software programs: (1) the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC), (2) the Ceramics Analysis and Reliability Evaluation of Structures Life Prediction Program (CARES/ Life), and (3) the Abaqus finite element analysis (FEA) program. MAC/GMC contributes multiscale modeling capabilities and micromechanics relations to determine stresses and deformations at the microscale of the composite material repeating unit cell (RUC). CARES/Life contributes statistical multiaxial failure criteria that can be applied to the individual brittle-material constituents of the RUC. Abaqus is used at the global scale to model the overall composite structure. An Abaqus user-defined material (UMAT) interface, referred to here as "FEAMAC/CARES," was developed that enables MAC/GMC and CARES/Life to operate seamlessly with the Abaqus FEA code. For each FEAMAC/CARES simulation trial, the stochastic nature of brittle material strength results in random, discrete damage events, which incrementally progress and lead to ultimate structural failure. This report describes the FEAMAC/CARES methodology and discusses examples that illustrate the performance of the tool. A comprehensive example problem, simulating the progressive damage of laminated ceramic matrix composites under various off-axis loading conditions and including a double notched tensile specimen geometry, is described in a separate report.

Molecular dynamics study on the evolution of interfacial dislocation network and mechanical properties of Ni-based single crystal superalloys

NASA Astrophysics Data System (ADS)

Li, Nan-Lin; Wu, Wen-Ping; Nie, Kai

2018-05-01

The evolution of misfit dislocation network at γ /γ‧ phase interface and tensile mechanical properties of Ni-based single crystal superalloys at various temperatures and strain rates are studied by using molecular dynamics (MD) simulations. From the simulations, it is found that with the increase of loading, the dislocation network effectively inhibits dislocations emitted in the γ matrix cutting into the γ‧ phase and absorbs the matrix dislocations to strengthen itself which increases the stability of structure. Under the influence of the temperature, the initial mosaic structure of dislocation network gradually becomes irregular, and the initial misfit stress and the elastic modulus slowly decline as temperature increasing. On the other hand, with the increase of the strain rate, it almost has no effect on the elastic modulus and the way of evolution of dislocation network, but contributes to the increases of the yield stress and tensile strength. Moreover, tension-compression asymmetry of Ni-based single crystal superalloys is also presented based on MD simulations.

Efficient Brownian Dynamics of rigid colloids in linear flow fields based on the grand mobility matrix

NASA Astrophysics Data System (ADS)

Palanisamy, Duraivelan; den Otter, Wouter K.

2018-05-01

We present an efficient general method to simulate in the Stokesian limit the coupled translational and rotational dynamics of arbitrarily shaped colloids subject to external potential forces and torques, linear flow fields, and Brownian motion. The colloid's surface is represented by a collection of spherical primary particles. The hydrodynamic interactions between these particles, here approximated at the Rotne-Prager-Yamakawa level, are evaluated only once to generate the body's (11 × 11) grand mobility matrix. The constancy of this matrix in the body frame, combined with the convenient properties of quaternions in rotational Brownian Dynamics, enables an efficient simulation of the body's motion. Simulations in quiescent fluids yield correct translational and rotational diffusion behaviour and sample Boltzmann's equilibrium distribution. Simulations of ellipsoids and spherical caps under shear, in the absence of thermal fluctuations, yield periodic orbits in excellent agreement with the theories by Jeffery and Dorrepaal. The time-varying stress tensors provide the Einstein coefficient and viscosity of dilute suspensions of these bodies.

Computer Simulation of Spatial Arrangement and Connectivity of Particles in Three-Dimensional Microstructure: Application to Model Electrical Conductivity of Polymer Matrix Composite

NASA Technical Reports Server (NTRS)

Louis, P.; Gokhale, A. M.

1996-01-01

Computer simulation is a powerful tool for analyzing the geometry of three-dimensional microstructure. A computer simulation model is developed to represent the three-dimensional microstructure of a two-phase particulate composite where particles may be in contact with one another but do not overlap significantly. The model is used to quantify the "connectedness" of the particulate phase of a polymer matrix composite containing hollow carbon particles in a dielectric polymer resin matrix. The simulations are utilized to estimate the morphological percolation volume fraction for electrical conduction, and the effective volume fraction of the particles that actually take part in the electrical conduction. The calculated values of the effective volume fraction are used as an input for a self-consistent physical model for electrical conductivity. The predicted values of electrical conductivity are in very good agreement with the corresponding experimental data on a series of specimens having different particulate volume fraction.

Modeling CO2 Storage in Fractured Reservoirs: Fracture-Matrix Interactions of Free-Phase and Dissolved CO2

NASA Astrophysics Data System (ADS)

Oldenburg, C. M.; Zhou, Q.; Birkholzer, J. T.

2017-12-01

The injection of supercritical CO2 (scCO2) in fractured reservoirs has been conducted at several storage sites. However, no site-specific dual-continuum modeling for fractured reservoirs has been reported and modeling studies have generally underestimated the fracture-matrix interactions. We developed a conceptual model for enhanced CO2 storage to take into account global scCO2 migration in the fracture continuum, local storage of scCO2 and dissolved CO2 (dsCO2) in the matrix continuum, and driving forces for scCO2 invasion and dsCO2 diffusion from fractures. High-resolution discrete fracture-matrix models were developed for a column of idealized matrix blocks bounded by vertical and horizontal fractures and for a km-scale fractured reservoir. The column-scale simulation results show that equilibrium storage efficiency strongly depends on matrix entry capillary pressure and matrix-matrix connectivity while the time scale to reach equilibrium is sensitive to fracture spacing and matrix flow properties. The reservoir-scale modeling results shows that the preferential migration of scCO2 through fractures is coupled with bulk storage in the rock matrix that in turn retards the fracture scCO2 plume. We also developed unified-form diffusive flux equations to account for dsCO2 storage in brine-filled matrix blocks and found solubility trapping is significant in fractured reservoirs with low-permeability matrix.

Simulation of Delamination-Migration and Core Crushing in a CFRP Sandwich Structure

NASA Technical Reports Server (NTRS)

McElroy, M.; Leone, F.; Ratcliffe, J.; Czabaj, M.; Yuan, F. G.

2015-01-01

Following the onset of damage caused by an impact load on a composite laminate structure, delaminations often form propagating outwards from the point of impact and in some cases can migrate via matrix cracks between plies as they grow. The goal of the present study is to develop an accurate finite element modeling technique for simulation of the delamination-migration phenomena in laminate impact damage processes. An experiment was devised where, under a quasi-static indentation load, an embedded delamination in the facesheet of a laminate sandwich specimen migrates via a transverse matrix crack and then continues to grow on a new ply interface. The quasistatic nature of the indentation results in structural behavior equivalent to that seen in low-velocity impact and also allows for highly detailed real time damage characterization. Several finite element damage simulation methods were investigated. Comparing the experimental results with those of the different models reveals certain modeling features that are important to include in a numerical simulation of delamination-migration and some that may be neglected.

Depth estimation of multi-layered impact damage in PMC using lateral thermography

NASA Astrophysics Data System (ADS)

Whitlow, Travis; Kramb, Victoria; Reibel, Rick; Dierken, Josiah

2018-04-01

Characterization of impact damage in polymer matrix composites (PMCs) continues to be a challenge due to the complex internal structure of the material. Nondestructive characterization approaches such as normal incident immersion ultrasound and flash thermography are sensitive to delamination damage, but do not provide information regarding damage obscured by the delaminations. Characterization of material state below a delamination requires a technique which is sensitive to in-plane damage modes such as matrix cracking and fiber breakage. Previous studies of the lateral heat flow through a composite laminate showed that the diffusion time was sensitive to the depth of the simulated damage zone. The current study will further evaluate the lateral diffusion model to provide sensitivity limits for the modeled flaw dimensions. Comparisons between the model simulations and experimental data obtained using a concentrated heat source and machined targets will also be presented.

Collagenolytic Matrix Metalloproteinase Structure-Function Relationships: Insights From Molecular Dynamics Studies.

PubMed

Karabencheva-Christova, Tatyana G; Christov, Christo Z; Fields, Gregg B

2017-01-01

Several members of the zinc-dependent matrix metalloproteinase (MMP) family catalyze collagen degradation. Experimental data reveal a collaboration between different MMP domains in order to achieve efficient collagenolysis. Molecular dynamics (MD) simulations have been utilized to provide atomistic details of the collagenolytic process. The triple-helical structure of collagen exhibits local regions of flexibility, with modulation of interchain salt bridges and water bridges contributing to accessibility of individual chains by the enzyme. In turn, the hemopexin-like (HPX) domain of the MMP initially binds the triple helix and facilitates the presentation of individual strands to active site in the catalytic (CAT) domain. Extensive positive and negative correlated motions are observed between the CAT and HPX domains when collagen is bound. Ultimately, the MD simulation studies have complemented structural (NMR spectroscopy, X-ray crystallography) and kinetic analyses to provide a more detailed mechanistic view of MMP-catalyzed collagenolysis. © 2017 Elsevier Inc. All rights reserved.

Design of a Matrix Transducer for Three-Dimensional Second Harmonic Transesophageal Echocardiography

NASA Astrophysics Data System (ADS)

Blaak, Sandra; van Neer, Paul L. M. J.; Prins, Christian; Bosch, Johan G.; Lancée, Charles T.; van der Steen, Antonius F. W.; de Jong, Nico

Three-dimensional (3D) echocardiography visualizes the 3D anatomy and function of the heart. For 3D imaging an ultrasound matrix of several thousands of elements is required. To connect the matrix to an external imaging system, smart signal processing with integrated circuitry in the tip of the TEE probe is required for channel reduction. To separate the low voltage integrated receive circuitry from the high voltages required for transmission, our design features a separate transmit and receive subarray. In this study we focus on the transmit subarray. A 3D model of an individual element was developed using the finite element method (FEM). The model was validated by laser interferometer and acoustic measurements. Measurement and simulations matched well. The maximum transmit transfer was 3 nm/V at 2.4 MHz for both the FEM simulation of an element in air and the laser interferometer measurement. The FEM simulation of an element in water resulted in a maximum transfer of 43 kPa/V at 2.3 MHz and the acoustic measurement in 55 kPa/V at 2.5 MHz. The maximum pressure is ~1 MPa/120Vpp, which is sufficient pressure for second harmonic imaging. The proposed design of the transmit subarray is suitable for its role in a 3D 2H TEE probe.

Systematic Correlation Matrix Evaluation (SCoMaE) - a bottom-up, science-led approach to identifying indicators

NASA Astrophysics Data System (ADS)

Mengis, Nadine; Keller, David P.; Oschlies, Andreas

2018-01-01

This study introduces the Systematic Correlation Matrix Evaluation (SCoMaE) method, a bottom-up approach which combines expert judgment and statistical information to systematically select transparent, nonredundant indicators for a comprehensive assessment of the state of the Earth system. The methods consists of two basic steps: (1) the calculation of a correlation matrix among variables relevant for a given research question and (2) the systematic evaluation of the matrix, to identify clusters of variables with similar behavior and respective mutually independent indicators. Optional further analysis steps include (3) the interpretation of the identified clusters, enabling a learning effect from the selection of indicators, (4) testing the robustness of identified clusters with respect to changes in forcing or boundary conditions, (5) enabling a comparative assessment of varying scenarios by constructing and evaluating a common correlation matrix, and (6) the inclusion of expert judgment, for example, to prescribe indicators, to allow for considerations other than statistical consistency. The example application of the SCoMaE method to Earth system model output forced by different CO2 emission scenarios reveals the necessity of reevaluating indicators identified in a historical scenario simulation for an accurate assessment of an intermediate-high, as well as a business-as-usual, climate change scenario simulation. This necessity arises from changes in prevailing correlations in the Earth system under varying climate forcing. For a comparative assessment of the three climate change scenarios, we construct and evaluate a common correlation matrix, in which we identify robust correlations between variables across the three considered scenarios.

Fast iterative image reconstruction using sparse matrix factorization with GPU acceleration

NASA Astrophysics Data System (ADS)

Zhou, Jian; Qi, Jinyi

2011-03-01

Statistically based iterative approaches for image reconstruction have gained much attention in medical imaging. An accurate system matrix that defines the mapping from the image space to the data space is the key to high-resolution image reconstruction. However, an accurate system matrix is often associated with high computational cost and huge storage requirement. Here we present a method to address this problem by using sparse matrix factorization and parallel computing on a graphic processing unit (GPU).We factor the accurate system matrix into three sparse matrices: a sinogram blurring matrix, a geometric projection matrix, and an image blurring matrix. The sinogram blurring matrix models the detector response. The geometric projection matrix is based on a simple line integral model. The image blurring matrix is to compensate for the line-of-response (LOR) degradation due to the simplified geometric projection matrix. The geometric projection matrix is precomputed, while the sinogram and image blurring matrices are estimated by minimizing the difference between the factored system matrix and the original system matrix. The resulting factored system matrix has much less number of nonzero elements than the original system matrix and thus substantially reduces the storage and computation cost. The smaller size also allows an efficient implement of the forward and back projectors on GPUs, which have limited amount of memory. Our simulation studies show that the proposed method can dramatically reduce the computation cost of high-resolution iterative image reconstruction. The proposed technique is applicable to image reconstruction for different imaging modalities, including x-ray CT, PET, and SPECT.

Field investigation into unsaturated flow and transport in a fault: Model analyses

USGS Publications Warehouse

Liu, H.-H.; Salve, R.; Wang, J.-S.; Bodvarsson, G.S.; Hudson, D.

2004-01-01

Results of a fault test performed in the unsaturated zone of Yucca Mountain, Nevada, were analyzed using a three-dimensional numerical model. The fault was explicitly represented as a discrete feature and the surrounding rock was treated as a dual-continuum (fracture-matrix) system. Model calibration against seepage and water-travel-velocity data suggests that lithophysal cavities connected to fractures can considerably enhance the effective fracture porosity and therefore retard water flow in fractures. Comparisons between simulation results and tracer concentration data also indicate that matrix diffusion is an important mechanism for solute transport in unsaturated fractured rock. We found that an increased fault-matrix and fracture-matrix interface areas were needed to match the observed tracer data, which is consistent with previous studies. The study results suggest that the current site-scale model for the unsaturated zone of Yucca Mountain may underestimate radionuclide transport time within the unsaturated zone, because an increased fracture-matrix interface area and the increased effective fracture porosity arising from lithophysal cavities are not considered in the current site-scale model. ?? 2004 Published by Elsevier B.V.

Research on propagation properties of controllable hollow flat-topped beams in turbulent atmosphere based on ABCD matrix

NASA Astrophysics Data System (ADS)

Liu, Huilong; Lü, Yanfei; Zhang, Jing; Xia, Jing; Pu, Xiaoyun; Dong, Yuan; Li, Shutao; Fu, Xihong; Zhang, Angfeng; Wang, Changjia; Tan, Yong; Zhang, Xihe

2015-01-01

This paper studies the propagation properties of controllable hollow flat-topped beams (CHFBs) in turbulent atmosphere based on ABCD matrix, sets up a propagation model and obtains an analytical expression for the propagation. With the help of numerical simulation, the propagation properties of CHFBs in different parameters are studied. Results indicate that in turbulent atmosphere, with the increase of propagation distance, the darkness of CHFBs gradually annihilate, and eventually evolve into Gaussian beams. Compared with the propagation properties in free space, the turbulent atmosphere enhances the diffraction effect of CHFBs and reduces the propagation distance for CHFBs to evolve into Gaussian beams. In strong turbulence atmospheric propagation, Airy disk phenomenon will disappear. The study on the propagation properties of CHFBs in turbulence atmosphere by using ABCD matrix is simple and convenient. This method can also be applied to study the propagation properties of other hollow laser beams in turbulent atmosphere.

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

Zhu, Lin; Dai, Zhenxue; Gong, Huili

Understanding the heterogeneity arising from the complex architecture of sedimentary sequences in alluvial fans is challenging. This study develops a statistical inverse framework in a multi-zone transition probability approach for characterizing the heterogeneity in alluvial fans. An analytical solution of the transition probability matrix is used to define the statistical relationships among different hydrofacies and their mean lengths, integral scales, and volumetric proportions. A statistical inversion is conducted to identify the multi-zone transition probability models and estimate the optimal statistical parameters using the modified Gauss–Newton–Levenberg–Marquardt method. The Jacobian matrix is computed by the sensitivity equation method, which results in anmore » accurate inverse solution with quantification of parameter uncertainty. We use the Chaobai River alluvial fan in the Beijing Plain, China, as an example for elucidating the methodology of alluvial fan characterization. The alluvial fan is divided into three sediment zones. In each zone, the explicit mathematical formulations of the transition probability models are constructed with optimized different integral scales and volumetric proportions. The hydrofacies distributions in the three zones are simulated sequentially by the multi-zone transition probability-based indicator simulations. Finally, the result of this study provides the heterogeneous structure of the alluvial fan for further study of flow and transport simulations.« less

Mathematical model of water transport in Bacon and alkaline matrix-type hydrogen-oxygen fuel cells

NASA Technical Reports Server (NTRS)

Prokopius, P. R.; Easter, R. W.

1972-01-01

Based on general mass continuity and diffusive transport equations, a mathematical model was developed that simulates the transport of water in Bacon and alkaline-matrix fuel cells. The derived model was validated by using it to analytically reproduce various Bacon and matrix-cell experimental water transport transients.

Design and Simulation of a Nano-Satellite Attitude Determination System

DTIC Science & Technology

2009-12-01

SimTime); 119 2. Attitude Matrix %# eml function att = ATT( quat ) %% Making Attitude Matrix att = transpose(XI(quat)) * PSI(quat); return...3. XI %# eml function xi = XI( quat ) %% Making Xi Matrix xi = [ quat(4...eye(3) + SKEW(quat(1:3,1)) ; - quat(1:3,1)’ ]; return %---------------------------------------------------------------------- 4. PSI %# eml

Numerical simulating and experimental study on the woven carbon fiber-reinforced composite laminates under low-velocity impact

NASA Astrophysics Data System (ADS)

Liu, Hanyang; Tang, Zhanwen; Pan, Lingying; Zhao, Weidong; Sun, Baogang; Jiang, Wenge

2016-05-01

Impact damage has been identified as a critical form of the defects that constantly threatened the reliability of composite structures, such as those used in the aerospace structures and systems. Low energy impacts can introduce barely visible damage and cause the degradation of structural stiffness, furthermore, the flaws caused by low-velocity impact are so dangerous that they can give rise to the further extended delaminations. In order to improve the reliability and load carrying capacity of composite laminates under low-velocity impact, in this paper, the numerical simulatings and experimental studies on the woven fiber-reinforced composite laminates under low-velocity impact with impact energy 16.7J were discussed. The low velocity impact experiment was carried out through drop-weight system as the reason of inertia effect. A numerical progressive damage model was provided, in which the damages of fiber, matrix and interlamina were considered by VUMT subroutine in ABAQUS, to determine the damage modes. The Hashin failure criteria were improved to cover the failure modes of fiber failure in the directions of warp/weft and delaminations. The results of Finite Element Analysis (FEA) were compared with the experimental results of nondestructive examination including the results of ultrasonic C-scan, cross-section stereomicroscope and contact force - time history curves. It is found that the response of laminates under low-velocity impact could be divided into stages with different damage. Before the max-deformation of the laminates occurring, the matrix cracking, fiber breakage and delaminations were simulated during the impactor dropping. During the releasing and rebounding period, matrix cracking and delaminations areas kept increasing in the laminates because of the stress releasing of laminates. Finally, the simulating results showed the good agreements with the results of experiment.

Designing safer composite helmets to reduce rotational accelerations during oblique impacts.

PubMed

Mosleh, Yasmine; Cajka, Martin; Depreitere, Bart; Vander Sloten, Jos; Ivens, Jan

2018-05-01

Oblique impact is the most common accident situation that occupants in traffic accidents or athletes in professional sports experience. During oblique impact, the human head is subjected to a combination of linear and rotational accelerations. Rotational movement is known to be responsible for traumatic brain injuries. In this article, composite foam with a column/matrix composite configuration is proposed for head protection applications to replace single-layer uniform foam, to better attenuate rotational movement of the head during oblique impacts. The ability of composite foam in the mitigation of rotational head movement is studied by performing finite element (FE) simulations of oblique impact on flat and helmet shape specimens. The performance of composite foam with respect to parameters such as compliance of the matrix foam and the number, size and cross-sectional shape of the foam columns is explored in detail, and subsequently an optimized structure is proposed. The simulation results show that using composite foam instead of single-layer foam, the rotational acceleration and velocity of the headform can be significantly reduced. The parametric study indicates that using a more compliant matrix foam and by increasing the number of columns in the composite foam configuration, the rotation can be further mitigated. This was confirmed by experimental results. The simulation results were also analyzed based on global head injury criteria such as head injury criterion, rotational injury criterion, brain injury criterion and generalized acceleration model for brain injury threshold which further confirmed the superior performance of composite foam versus single-layer homogeneous expanded polystyrene foam. The findings of simulations give invaluable information for design of protective helmets or, for instance, headliners for the automotive industry.

Transfer matrix calculation for ion optical elements using real fields

NASA Astrophysics Data System (ADS)

Mishra, P. M.; Blaum, K.; George, S.; Grieser, M.; Wolf, A.

2018-03-01

With the increasing importance of ion storage rings and traps in low energy physics experiments, an efficient transport of ion species from the ion source area to the experimental setup becomes essential. Some available, powerful software packages rely on transfer matrix calculations in order to compute the ion trajectory through the ion-optical beamline systems of high complexity. With analytical approaches, so far the transfer matrices are documented only for a few ideal ion optical elements. Here we describe an approach (using beam tracking calculations) to determine the transfer matrix for any individual electrostatic or magnetostatic ion optical element. We verify the procedure by considering the well-known cases and then apply it to derive the transfer matrix of a 90-degree electrostatic quadrupole deflector including its realistic geometry and fringe fields. A transfer line consisting of a quadrupole deflector and a quadrupole doublet is considered, where the results from the standard first order transfer matrix based ion optical simulation program implementing the derived transfer matrix is compared with the real field beam tracking simulations.

Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations.

PubMed

Negre, Christian F A; Mniszewski, Susan M; Cawkwell, Marc J; Bock, Nicolas; Wall, Michael E; Niklasson, Anders M N

2016-07-12

We present a reduced complexity algorithm to compute the inverse overlap factors required to solve the generalized eigenvalue problem in a quantum-based molecular dynamics (MD) simulation. Our method is based on the recursive, iterative refinement of an initial guess of Z (inverse square root of the overlap matrix S). The initial guess of Z is obtained beforehand by using either an approximate divide-and-conquer technique or dynamical methods, propagated within an extended Lagrangian dynamics from previous MD time steps. With this formulation, we achieve long-term stability and energy conservation even under the incomplete, approximate, iterative refinement of Z. Linear-scaling performance is obtained using numerically thresholded sparse matrix algebra based on the ELLPACK-R sparse matrix data format, which also enables efficient shared-memory parallelization. As we show in this article using self-consistent density-functional-based tight-binding MD, our approach is faster than conventional methods based on the diagonalization of overlap matrix S for systems as small as a few hundred atoms, substantially accelerating quantum-based simulations even for molecular structures of intermediate size. For a 4158-atom water-solvated polyalanine system, we find an average speedup factor of 122 for the computation of Z in each MD step.

Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations

DOE PAGES

Negre, Christian F. A; Mniszewski, Susan M.; Cawkwell, Marc Jon; ...

2016-06-06

We present a reduced complexity algorithm to compute the inverse overlap factors required to solve the generalized eigenvalue problem in a quantum-based molecular dynamics (MD) simulation. Our method is based on the recursive iterative re nement of an initial guess Z of the inverse overlap matrix S. The initial guess of Z is obtained beforehand either by using an approximate divide and conquer technique or dynamically, propagated within an extended Lagrangian dynamics from previous MD time steps. With this formulation, we achieve long-term stability and energy conservation even under incomplete approximate iterative re nement of Z. Linear scaling performance ismore » obtained using numerically thresholded sparse matrix algebra based on the ELLPACK-R sparse matrix data format, which also enables e cient shared memory parallelization. As we show in this article using selfconsistent density functional based tight-binding MD, our approach is faster than conventional methods based on the direct diagonalization of the overlap matrix S for systems as small as a few hundred atoms, substantially accelerating quantum-based simulations even for molecular structures of intermediate size. For a 4,158 atom water-solvated polyalanine system we nd an average speedup factor of 122 for the computation of Z in each MD step.« less

A Study of Airline Passenger Susceptibility to Atmospheric Turbulence Hazard

NASA Technical Reports Server (NTRS)

Stewart, Eric C.

2000-01-01

A simple, generic, simulation math model of a commercial airliner has been developed to study the susceptibility of unrestrained passengers to large, discrete gust encounters. The math model simulates the longitudinal motion to vertical gusts and includes (1) motion of an unrestrained passenger in the rear cabin, (2) fuselage flexibility, (3) the lag in the downwash from the wing to the tail, and (4) unsteady lift effects. Airplane and passenger response contours are calculated for a matrix of gust amplitudes and gust lengths of a simulated mountain rotor. A comparison of the model-predicted responses to data from three accidents indicates that the accelerations in actual accidents are sometimes much larger than the simulated gust encounters.

Detection of VX Simulants Using Piezoresistive Microcantilever Sensors

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

Porter, Timothy L.; Venedam, Richard J.; Kyle, Kyle

2011-05-28

Piezoresistive microcantilever sensors may be used in a variety of sensing applications, including chemical analytes and some types of biological species. These sensors employ a tiny piezoresistive microcantilever functionalized with a “sensing material” that acts as a probe for the desired analyte. In this study, the microcantilever was partially embedded into the sensing material, producing a sensor element that is highly rigid and resistant to shock, making it suitable for portable or handheld operation. The sensing material matrix used was Hypol, a hydrogel capable of preserving the bio-functionality of molecules embedded into it. This matrix was combined with acetylcholinesterase tomore » form the finished sensing material. Results of exposing these sensors to a VX simulant, malathion, are presented for both vapor and liquid environments.« less

Modelling space-based integral-field spectrographs and their application to Type Ia supernova cosmology

NASA Astrophysics Data System (ADS)

Shukla, Hemant; Bonissent, Alain

2017-04-01

We present the parameterized simulation of an integral-field unit (IFU) slicer spectrograph and its applications in spectroscopic studies, namely, for probing dark energy with type Ia supernovae. The simulation suite is called the fast-slicer IFU simulator (FISim). The data flow of FISim realistically models the optics of the IFU along with the propagation effects, including cosmological, zodiacal, instrumentation and detector effects. FISim simulates the spectrum extraction by computing the error matrix on the extracted spectrum. The applications for Type Ia supernova spectroscopy are used to establish the efficacy of the simulator in exploring the wider parametric space, in order to optimize the science and mission requirements. The input spectral models utilize the observables such as the optical depth and velocity of the Si II absorption feature in the supernova spectrum as the measured parameters for various studies. Using FISim, we introduce a mechanism for preserving the complete state of a system, called the partial p/partial f matrix, which allows for compression, reconstruction and spectrum extraction, we introduce a novel and efficient method for spectrum extraction, called super-optimal spectrum extraction, and we conduct various studies such as the optimal point spread function, optimal resolution, parameter estimation, etc. We demonstrate that for space-based telescopes, the optimal resolution lies in the region near R ˜ 117 for read noise of 1 e- and 7 e- using a 400 km s-1 error threshold on the Si II velocity.

Matrix isolation as a tool for studying interstellar chemical reactions

NASA Technical Reports Server (NTRS)

Ball, David W.; Ortman, Bryan J.; Hauge, Robert H.; Margrave, John L.

1989-01-01

Since the identification of the OH radical as an interstellar species, over 50 molecular species were identified as interstellar denizens. While identification of new species appears straightforward, an explanation for their mechanisms of formation is not. Most astronomers concede that large bodies like interstellar dust grains are necessary for adsorption of molecules and their energies of reactions, but many of the mechanistic steps are unknown and speculative. It is proposed that data from matrix isolation experiments involving the reactions of refractory materials (especially C, Si, and Fe atoms and clusters) with small molecules (mainly H2, H2O, CO, CO2) are particularly applicable to explaining mechanistic details of likely interstellar chemical reactions. In many cases, matrix isolation techniques are the sole method of studying such reactions; also in many cases, complexations and bond rearrangements yield molecules never before observed. The study of these reactions thus provides a logical basis for the mechanisms of interstellar reactions. A list of reactions is presented that would simulate interstellar chemical reactions. These reactions were studied using FTIR-matrix isolation techniques.

Stochastic-Strength-Based Damage Simulation of Ceramic Matrix Composite Laminates

NASA Technical Reports Server (NTRS)

Nemeth, Noel N.; Mital, Subodh K.; Murthy, Pappu L. N.; Bednarcyk, Brett A.; Pineda, Evan J.; Bhatt, Ramakrishna T.; Arnold, Steven M.

2016-01-01

The Finite Element Analysis-Micromechanics Analysis Code/Ceramics Analysis and Reliability Evaluation of Structures (FEAMAC/CARES) program was used to characterize and predict the progressive damage response of silicon-carbide-fiber-reinforced reaction-bonded silicon nitride matrix (SiC/RBSN) composite laminate tensile specimens. Studied were unidirectional laminates [0] (sub 8), [10] (sub 8), [45] (sub 8), and [90] (sub 8); cross-ply laminates [0 (sub 2) divided by 90 (sub 2),]s; angled-ply laminates [plus 45 (sub 2) divided by -45 (sub 2), ]s; doubled-edge-notched [0] (sub 8), laminates; and central-hole laminates. Results correlated well with the experimental data. This work was performed as a validation and benchmarking exercise of the FEAMAC/CARES program. FEAMAC/CARES simulates stochastic-based discrete-event progressive damage of ceramic matrix composite and polymer matrix composite material structures. It couples three software programs: (1) the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC), (2) the Ceramics Analysis and Reliability Evaluation of Structures Life Prediction Program (CARES/Life), and (3) the Abaqus finite element analysis program. MAC/GMC contributes multiscale modeling capabilities and micromechanics relations to determine stresses and deformations at the microscale of the composite material repeating-unit-cell (RUC). CARES/Life contributes statistical multiaxial failure criteria that can be applied to the individual brittle-material constituents of the RUC, and Abaqus is used to model the overall composite structure. For each FEAMAC/CARES simulation trial, the stochastic nature of brittle material strength results in random, discrete damage events that incrementally progress until ultimate structural failure.

Consistent forcing scheme in the cascaded lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Fei, Linlin; Luo, Kai Hong

2017-11-01

In this paper, we give an alternative derivation for the cascaded lattice Boltzmann method (CLBM) within a general multiple-relaxation-time (MRT) framework by introducing a shift matrix. When the shift matrix is a unit matrix, the CLBM degrades into an MRT LBM. Based on this, a consistent forcing scheme is developed for the CLBM. The consistency of the nonslip rule, the second-order convergence rate in space, and the property of isotropy for the consistent forcing scheme is demonstrated through numerical simulations of several canonical problems. Several existing forcing schemes previously used in the CLBM are also examined. The study clarifies the relation between MRT LBM and CLBM under a general framework.

Intermediate quantum maps for quantum computation

NASA Astrophysics Data System (ADS)

Giraud, O.; Georgeot, B.

2005-10-01

We study quantum maps displaying spectral statistics intermediate between Poisson and Wigner-Dyson. It is shown that they can be simulated on a quantum computer with a small number of gates, and efficiently yield information about fidelity decay or spectral statistics. We study their matrix elements and entanglement production and show that they converge with time to distributions which differ from random matrix predictions. A randomized version of these maps can be implemented even more economically and yields pseudorandom operators with original properties, enabling, for example, one to produce fractal random vectors. These algorithms are within reach of present-day quantum computers.

Asymptotic coincidence of the statistics for degenerate and non-degenerate correlated real Wishart ensembles

NASA Astrophysics Data System (ADS)

Wirtz, Tim; Kieburg, Mario; Guhr, Thomas

2017-06-01

The correlated Wishart model provides the standard benchmark when analyzing time series of any kind. Unfortunately, the real case, which is the most relevant one in applications, poses serious challenges for analytical calculations. Often these challenges are due to square root singularities which cannot be handled using common random matrix techniques. We present a new way to tackle this issue. Using supersymmetry, we carry out an anlaytical study which we support by numerical simulations. For large but finite matrix dimensions, we show that statistical properties of the fully correlated real Wishart model generically approach those of a correlated real Wishart model with doubled matrix dimensions and doubly degenerate empirical eigenvalues. This holds for the local and global spectral statistics. With Monte Carlo simulations we show that this is even approximately true for small matrix dimensions. We explicitly investigate the k-point correlation function as well as the distribution of the largest eigenvalue for which we find a surprisingly compact formula in the doubly degenerate case. Moreover we show that on the local scale the k-point correlation function exhibits the sine and the Airy kernel in the bulk and at the soft edges, respectively. We also address the positions and the fluctuations of the possible outliers in the data.

Oxygen Diffusion and Reaction Kinetics in Continuous Fiber Ceramic Matrix Composites

NASA Technical Reports Server (NTRS)

Halbig, Michael C.; Eckel, Andrew J.; Cawley, James D.

1999-01-01

Previous stressed oxidation tests of C/SiC composites at elevated temperatures (350 C to 1500 C) and sustained stresses (69 MPa and 172 MPa) have led to the development of a finite difference cracked matrix model. The times to failure in the samples suggest oxidation occurred in two kinetic regimes defined by the rate controlling mechanisms (i.e. diffusion controlled and reaction controlled kinetics). Microstructural analysis revealed preferential oxidation along as-fabricated, matrix microcracks and also suggested two regimes of oxidation kinetics dependent on the oxidation temperature. Based on experimental results, observation, and theory, a finite difference model was developed. The model simulates the diffusion of oxygen into a matrix crack bridged by carbon fibers. The model facilitates the study of the relative importance of temperature, the reaction rate constant, and the diffusion coefficient on the overall oxidation kinetics.

Constrained Perturbation Regularization Approach for Signal Estimation Using Random Matrix Theory

NASA Astrophysics Data System (ADS)

Suliman, Mohamed; Ballal, Tarig; Kammoun, Abla; Al-Naffouri, Tareq Y.

2016-12-01

In this supplementary appendix we provide proofs and additional extensive simulations that complement the analysis of the main paper (constrained perturbation regularization approach for signal estimation using random matrix theory).

Simplified equation for Young's modulus of CNT reinforced concrete

NASA Astrophysics Data System (ADS)

Chandran, RameshBabu; Gifty Honeyta A, Maria

2017-12-01

This research investigation focuses on finite element modeling of carbon nanotube (CNT) reinforced concrete matrix for three grades of concrete namely M40, M60 and M120. Representative volume element (RVE) was adopted and one-eighth model depicting the CNT reinforced concrete matrix was simulated using FEA software ANSYS17.2. Adopting random orientation of CNTs, with nine fibre volume fractions from 0.1% to 0.9%, finite element modeling simulations replicated exactly the CNT reinforced concrete matrix. Upon evaluations of the model, the longitudinal and transverse Young's modulus of elasticity of the CNT reinforced concrete was arrived. The graphical plots between various fibre volume fractions and the concrete grade revealed simplified equation for estimating the young's modulus. It also exploited the fact that the concrete grade does not have significant impact in CNT reinforced concrete matrix.

Modeling Geometry and Progressive Failure of Material Interfaces in Plain Weave Composites

NASA Technical Reports Server (NTRS)

Hsu, Su-Yuen; Cheng, Ron-Bin

2010-01-01

A procedure combining a geometrically nonlinear, explicit-dynamics contact analysis, computer aided design techniques, and elasticity-based mesh adjustment is proposed to efficiently generate realistic finite element models for meso-mechanical analysis of progressive failure in textile composites. In the procedure, the geometry of fiber tows is obtained by imposing a fictitious expansion on the tows. Meshes resulting from the procedure are conformal with the computed tow-tow and tow-matrix interfaces but are incongruent at the interfaces. The mesh interfaces are treated as cohesive contact surfaces not only to resolve the incongruence but also to simulate progressive failure. The method is employed to simulate debonding at the material interfaces in a ceramic-matrix plain weave composite with matrix porosity and in a polymeric matrix plain weave composite without matrix porosity, both subject to uniaxial cyclic loading. The numerical results indicate progression of the interfacial damage during every loading and reverse loading event in a constant strain amplitude cyclic process. However, the composites show different patterns of damage advancement.

Dynamic heterogeneities and non-Gaussian behavior in two-dimensional randomly confined colloidal fluids

NASA Astrophysics Data System (ADS)

Schnyder, Simon K.; Skinner, Thomas O. E.; Thorneywork, Alice L.; Aarts, Dirk G. A. L.; Horbach, Jürgen; Dullens, Roel P. A.

2017-03-01

A binary mixture of superparamagnetic colloidal particles is confined between glass plates such that the large particles become fixed and provide a two-dimensional disordered matrix for the still mobile small particles, which form a fluid. By varying fluid and matrix area fractions and tuning the interactions between the superparamagnetic particles via an external magnetic field, different regions of the state diagram are explored. The mobile particles exhibit delocalized dynamics at small matrix area fractions and localized motion at high matrix area fractions, and the localization transition is rounded by the soft interactions [T. O. E. Skinner et al., Phys. Rev. Lett. 111, 128301 (2013), 10.1103/PhysRevLett.111.128301]. Expanding on previous work, we find the dynamics of the tracers to be strongly heterogeneous and show that molecular dynamics simulations of an ideal gas confined in a fixed matrix exhibit similar behavior. The simulations show how these soft interactions make the dynamics more heterogeneous compared to the disordered Lorentz gas and lead to strong non-Gaussian fluctuations.

Game of Life on the Equal Degree Random Lattice

NASA Astrophysics Data System (ADS)

Shao, Zhi-Gang; Chen, Tao

2010-12-01

An effective matrix method is performed to build the equal degree random (EDR) lattice, and then a cellular automaton game of life on the EDR lattice is studied by Monte Carlo (MC) simulation. The standard mean field approximation (MFA) is applied, and then the density of live cells is given ρ=0.37017 by MFA, which is consistent with the result ρ=0.37±0.003 by MC simulation.

Optimization of super-resolution processing using incomplete image sets in PET imaging.

PubMed

Chang, Guoping; Pan, Tinsu; Clark, John W; Mawlawi, Osama R

2008-12-01

Super-resolution (SR) techniques are used in PET imaging to generate a high-resolution image by combining multiple low-resolution images that have been acquired from different points of view (POVs). The number of low-resolution images used defines the processing time and memory storage necessary to generate the SR image. In this paper, the authors propose two optimized SR implementations (ISR-1 and ISR-2) that require only a subset of the low-resolution images (two sides and diagonal of the image matrix, respectively), thereby reducing the overall processing time and memory storage. In an N x N matrix of low-resolution images, ISR-1 would be generated using images from the two sides of the N x N matrix, while ISR-2 would be generated from images across the diagonal of the image matrix. The objective of this paper is to investigate whether the two proposed SR methods can achieve similar performance in contrast and signal-to-noise ratio (SNR) as the SR image generated from a complete set of low-resolution images (CSR) using simulation and experimental studies. A simulation, a point source, and a NEMA/IEC phantom study were conducted for this investigation. In each study, 4 (2 x 2) or 16 (4 x 4) low-resolution images were reconstructed from the same acquired data set while shifting the reconstruction grid to generate images from different POVs. SR processing was then applied in each study to combine all as well as two different subsets of the low-resolution images to generate the CSR, ISR-1, and ISR-2 images, respectively. For reference purpose, a native reconstruction (NR) image using the same matrix size as the three SR images was also generated. The resultant images (CSR, ISR-1, ISR-2, and NR) were then analyzed using visual inspection, line profiles, SNR plots, and background noise spectra. The simulation study showed that the contrast and the SNR difference between the two ISR images and the CSR image were on average 0.4% and 0.3%, respectively. Line profiles of the point source study showed that the three SR images exhibited similar signal amplitudes and FWHM. The NEMA/IEC study showed that the average difference in SNR among the three SR images was 2.1% with respect to one another and they contained similar noise structure. ISR-1 and ISR-2 can be used to replace CSR, thereby reducing the total SR processing time and memory storage while maintaining similar contrast, resolution, SNR, and noise structure.

Numerical simulation on semi-solid die-casting of magnesium matrix composite based on orthogonal experiment

NASA Astrophysics Data System (ADS)

Liu, Huihui; He, Xiongwei; Guo, Peng

2017-04-01

Three factors (pouring temperature, injection speed and mold temperature) were selected to do three levels L9 (33)orthogonal experiment, then simulate processing of semi-solid die-casting of magnesium matrix composite by Flow-3D software. The stress distribution, temperature field and defect distribution of filling process were analyzed to find the optimized processing parameter with the help of orthogonal experiment. The results showed that semi-solid has some advantages of well-proportioned stress and temperature field, less defect concentrated in the surface. The results of simulation were the same as the experimental results.

Modulation of microenvironmental pH for dual release and reduced in vivo gastrointestinal bleeding of aceclofenac using hydroxypropyl methylcellulose-based bilayered matrix tablet.

PubMed

Kang, Won-Ho; Nguyen, Hien Van; Park, Chulhun; Choi, Youn-Woong; Lee, Beom-Jin

2017-05-01

This study was designed to develop a once-daily controlled-release matrix tablet of aceclofenac 200mg (AFC-CR) with dual release characteristics and to investigate the role of an alkalizer in enhancing drug solubility and reducing the occurrence of gastroduodenal mucosal lesions. Two formulation approaches were employed, namely a monolithic matrix tablet and a bilayered tablet. In vitro dissolution studies of AFC-CR tablets were carried out in simulated intestinal fluid (pH6.8 buffer). The in vivo pharmacokinetic studies and drug safety of the immediate-release reference tablet Airtal® 100mg (Daewoong Co., Korea) and the optimized AFC-CR tablet were compared in beagle dogs under fasted condition. The optimally selected AFC-CR formulation displayed the desired dual release characteristics in simulated intestinal fluid with satisfactory micromeritic properties. The swelling action of the optimal matrix tablet, which was visualized by near-infrared (NIR) chemical imaging, occurred rapidly following hydration. Incorporation of sodium carbonate (Na 2 CO 3 ) was found to enhance the release rate of the AFC-CR bilayered tablets at early stages and increase the microenvironmental pH (pH M ). A pharmacokinetic study in beagle dogs indicated a higher drug plasma concentration and a sustained-release pattern for the AFC-CR tablet compared to the Airtal® tablet. AFC-CR was also superior to Airtal® in terms of in vivo drug safety, since no beagle dog receiving AFC-CR experienced gastrointestinal bleeding. The significant enhancement of drug safety was attributed to the size reduction and the increase of pH M of drug particles by means of incorporation of the alkalizer. These findings provide a scientific rationale for developing a novel controlled-release matrix tablet with enhanced patient compliance and better pain control. Copyright © 2017 Elsevier B.V. All rights reserved.

Optimization of Coil Element Configurations for a Matrix Gradient Coil.

PubMed

Kroboth, Stefan; Layton, Kelvin J; Jia, Feng; Littin, Sebastian; Yu, Huijun; Hennig, Jurgen; Zaitsev, Maxim

2018-01-01

Recently, matrix gradient coils (also termed multi-coils or multi-coil arrays) were introduced for imaging and B 0 shimming with 24, 48, and even 84 coil elements. However, in imaging applications, providing one amplifier per coil element is not always feasible due to high cost and technical complexity. In this simulation study, we show that an 84-channel matrix gradient coil (head insert for brain imaging) is able to create a wide variety of field shapes even if the number of amplifiers is reduced. An optimization algorithm was implemented that obtains groups of coil elements, such that a desired target field can be created by driving each group with an amplifier. This limits the number of amplifiers to the number of coil element groups. Simulated annealing is used due to the NP-hard combinatorial nature of the given problem. A spherical harmonic basis set up to the full third order within a sphere of 20-cm diameter in the center of the coil was investigated as target fields. We show that the median normalized least squares error for all target fields is below approximately 5% for 12 or more amplifiers. At the same time, the dissipated power stays within reasonable limits. With a relatively small set of amplifiers, switches can be used to sequentially generate spherical harmonics up to third order. The costs associated with a matrix gradient coil can be lowered, which increases the practical utility of matrix gradient coils.

Thermodynamically consistent model of brittle oil shales under overpressure

NASA Astrophysics Data System (ADS)

Izvekov, Oleg

2016-04-01

The concept of dual porosity is a common way for simulation of oil shale production. In the frame of this concept the porous fractured media is considered as superposition of two permeable continua with mass exchange. As a rule the concept doesn't take into account such as the well-known phenomenon as slip along natural fractures, overpressure in low permeability matrix and so on. Overpressure can lead to development of secondary fractures in low permeability matrix in the process of drilling and pressure reduction during production. In this work a new thermodynamically consistent model which generalizes the model of dual porosity is proposed. Particularities of the model are as follows. The set of natural fractures is considered as permeable continuum. Damage mechanics is applied to simulation of secondary fractures development in low permeability matrix. Slip along natural fractures is simulated in the frame of plasticity theory with Drucker-Prager criterion.

Food Matrix Effects of Polyphenol Bioaccessibility from Almond Skin during Simulated Human Digestion

PubMed Central

Mandalari, Giuseppina; Vardakou, Maria; Faulks, Richard; Bisignano, Carlo; Martorana, Maria; Smeriglio, Antonella; Trombetta, Domenico

2016-01-01

The goal of the present study was to quantify the rate and extent of polyphenols released in the gastrointestinal tract (GIT) from natural (NS) and blanched (BS) almond skins. A dynamic gastric model of digestion which provides a realistic simulation of the human stomach was used. In order to establish the effect of a food matrix on polyphenols bioaccessibility, NS and BS were either digested in water (WT) or incorporated into home-made biscuits (HB), crisp-bread (CB) and full-fat milk (FM). Phenolic acids were the most bioaccessible class (68.5% release from NS and 64.7% from BS). WT increased the release of flavan-3-ols (p < 0.05) and flavonols (p < 0.05) from NS after gastric plus duodenal digestion, whereas CB and HB were better vehicles for BS. FM lowered the % recovery of polyphenols, the free total phenols and the antioxidant status in the digestion medium, indicating that phenolic compounds could bind protein present in the food matrix. The release of bioactives from almond skins could explain the beneficial effects associated with almond consumption. PMID:27649239

Hydroxyethyl Pachyman as a novel excipient for sustained-release matrix tablets.

PubMed

Zhou, Xiaoju; Wang, Pengyu; Wang, Jiong; Liu, Zhi; Hong, Xuechuan; Xiao, Yuling; Liu, Peng; Hu, Xianming

2016-12-10

This paper addressed the application of hydroxyethyl pachyman (HEP) as a novel matrix for sustained - release tablets, using diclofenac sodium (DS) as a model drug. The studies showed the HEP tablets prepared by wet granulation had much slower drug release as compared to those prepared by direct compression. Meanwhile, increasing the percentage of HEP in the formulations caused a decrease in drug release rates. Moreover, DS release from the HEP tablets was much higher at high pH (6.8) than that at low pH (1.2). Morphology studies proved the HEP tablet formed a continuous gel layer with porous inner structure in the dissolution media. Analysis of DS release profiles revealed that diffusion and matrix erosion occurred in simulated intestinal fluid(SIF, pH=6.8) for all the tablets. The experimental results predict HEP has a potential as a hydrophilic matrix in tablets to prolong drug release. Copyright © 2016 Elsevier Ltd. All rights reserved.

High accuracy broadband infrared spectropolarimetry

NASA Astrophysics Data System (ADS)

Krishnaswamy, Venkataramanan

Mueller matrix spectroscopy or Spectropolarimetry combines conventional spectroscopy with polarimetry, providing more information than can be gleaned from spectroscopy alone. Experimental studies on infrared polarization properties of materials covering a broad spectral range have been scarce due to the lack of available instrumentation. This dissertation aims to fill the gap by the design, development, calibration and testing of a broadband Fourier Transform Infra-Red (FT-IR) spectropolarimeter. The instrument operates over the 3-12 mum waveband and offers better overall accuracy compared to the previous generation instruments. Accurate calibration of a broadband spectropolarimeter is a non-trivial task due to the inherent complexity of the measurement process. An improved calibration technique is proposed for the spectropolarimeter and numerical simulations are conducted to study the effectiveness of the proposed technique. Insights into the geometrical structure of the polarimetric measurement matrix is provided to aid further research towards global optimization of Mueller matrix polarimeters. A high performance infrared wire-grid polarizer is characterized using the spectropolarimeter. Mueller matrix spectrum measurements on Penicillin and pine pollen are also presented.

A Robust Statistics Approach to Minimum Variance Portfolio Optimization

NASA Astrophysics Data System (ADS)

Yang, Liusha; Couillet, Romain; McKay, Matthew R.

2015-12-01

We study the design of portfolios under a minimum risk criterion. The performance of the optimized portfolio relies on the accuracy of the estimated covariance matrix of the portfolio asset returns. For large portfolios, the number of available market returns is often of similar order to the number of assets, so that the sample covariance matrix performs poorly as a covariance estimator. Additionally, financial market data often contain outliers which, if not correctly handled, may further corrupt the covariance estimation. We address these shortcomings by studying the performance of a hybrid covariance matrix estimator based on Tyler's robust M-estimator and on Ledoit-Wolf's shrinkage estimator while assuming samples with heavy-tailed distribution. Employing recent results from random matrix theory, we develop a consistent estimator of (a scaled version of) the realized portfolio risk, which is minimized by optimizing online the shrinkage intensity. Our portfolio optimization method is shown via simulations to outperform existing methods both for synthetic and real market data.

A Newton-Raphson Method Approach to Adjusting Multi-Source Solar Simulators

NASA Technical Reports Server (NTRS)

Snyder, David B.; Wolford, David S.

2012-01-01

NASA Glenn Research Center has been using an in house designed X25 based multi-source solar simulator since 2003. The simulator is set up for triple junction solar cells prior to measurements b y adjusting the three sources to produce the correct short circuit current, lsc, in each of three AM0 calibrated sub-cells. The past practice has been to adjust one source on one sub-cell at a time, iterating until all the sub-cells have the calibrated Isc. The new approach is to create a matrix of measured lsc for small source changes on each sub-cell. A matrix, A, is produced. This is normalized to unit changes in the sources so that Ax(delta)s = (delta)isc. This matrix can now be inverted and used with the known Isc differences from the AM0 calibrated values to indicate changes in the source settings, (delta)s = A ·'x.(delta)isc This approach is still an iterative one, but all sources are changed during each iteration step. It typically takes four to six steps to converge on the calibrated lsc values. Even though the source lamps may degrade over time, the initial matrix evaluation i s not performed each time, since measurement matrix needs to be only approximate. Because an iterative approach is used the method will still continue to be valid. This method may become more important as state-of-the-art solar cell junction responses overlap the sources of the simulator. Also, as the number of cell junctions and sources increase, this method should remain applicable.

Determination of the thermodynamic correction factor of fluids confined in nano-metric slit pores from molecular simulation

NASA Astrophysics Data System (ADS)

Collell, Julien; Galliero, Guillaume

2014-05-01

The multi-component diffusive mass transport is generally quantified by means of the Maxwell-Stefan diffusion coefficients when using molecular simulations. These coefficients can be related to the Fick diffusion coefficients using the thermodynamic correction factor matrix, which requires to run several simulations to estimate all the elements of the matrix. In a recent work, Schnell et al. ["Thermodynamics of small systems embedded in a reservoir: A detailed analysis of finite size effects," Mol. Phys. 110, 1069-1079 (2012)] developed an approach to determine the full matrix of thermodynamic factors from a single simulation in bulk. This approach relies on finite size effects of small systems on the density fluctuations. We present here an extension of their work for inhomogeneous Lennard Jones fluids confined in slit pores. We first verified this extension by cross validating the results obtained from this approach with the results obtained from the simulated adsorption isotherms, which allows to determine the thermodynamic factor in porous medium. We then studied the effects of the pore width (from 1 to 15 molecular sizes), of the solid-fluid interaction potential (Lennard Jones 9-3, hard wall potential) and of the reduced fluid density (from 0.1 to 0.7 at a reduced temperature T* = 2) on the thermodynamic factor. The deviation of the thermodynamic factor compared to its equivalent bulk value decreases when increasing the pore width and becomes insignificant for reduced pore width above 15. We also found that the thermodynamic factor is sensitive to the magnitude of the fluid-fluid and solid-fluid interactions, which softens or exacerbates the density fluctuations.

Determination of the thermodynamic correction factor of fluids confined in nano-metric slit pores from molecular simulation

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

Collell, Julien; Galliero, Guillaume, E-mail: guillaume.galliero@univ-pau.fr

2014-05-21

The multi-component diffusive mass transport is generally quantified by means of the Maxwell-Stefan diffusion coefficients when using molecular simulations. These coefficients can be related to the Fick diffusion coefficients using the thermodynamic correction factor matrix, which requires to run several simulations to estimate all the elements of the matrix. In a recent work, Schnell et al. [“Thermodynamics of small systems embedded in a reservoir: A detailed analysis of finite size effects,” Mol. Phys. 110, 1069–1079 (2012)] developed an approach to determine the full matrix of thermodynamic factors from a single simulation in bulk. This approach relies on finite size effectsmore » of small systems on the density fluctuations. We present here an extension of their work for inhomogeneous Lennard Jones fluids confined in slit pores. We first verified this extension by cross validating the results obtained from this approach with the results obtained from the simulated adsorption isotherms, which allows to determine the thermodynamic factor in porous medium. We then studied the effects of the pore width (from 1 to 15 molecular sizes), of the solid-fluid interaction potential (Lennard Jones 9-3, hard wall potential) and of the reduced fluid density (from 0.1 to 0.7 at a reduced temperature T* = 2) on the thermodynamic factor. The deviation of the thermodynamic factor compared to its equivalent bulk value decreases when increasing the pore width and becomes insignificant for reduced pore width above 15. We also found that the thermodynamic factor is sensitive to the magnitude of the fluid-fluid and solid-fluid interactions, which softens or exacerbates the density fluctuations.« less

Multigrid Equation Solvers for Large Scale Nonlinear Finite Element Simulations

DTIC Science & Technology

1999-01-01

purpose of the second partitioning phase , on each SMP, is to minimize the communication within the SMP; even if a multi - threaded matrix vector product...8.7 Comparison of model with experimental data for send phase of matrix vector product on ne grid...140 8.4 Matrix vector product phase times : : : : : : : : : : : : : : : : : : : : : : : 145 9.1 Flat and

Thinking outside the box: effects of modes larger than the survey on matter power spectrum covariance

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

Putter, Roland de; Wagner, Christian; Verde, Licia

2012-04-01

Accurate power spectrum (or correlation function) covariance matrices are a crucial requirement for cosmological parameter estimation from large scale structure surveys. In order to minimize reliance on computationally expensive mock catalogs, it is important to have a solid analytic understanding of the different components that make up a covariance matrix. Considering the matter power spectrum covariance matrix, it has recently been found that there is a potentially dominant effect on mildly non-linear scales due to power in modes of size equal to and larger than the survey volume. This beat coupling effect has been derived analytically in perturbation theory andmore » while it has been tested with simulations, some questions remain unanswered. Moreover, there is an additional effect of these large modes, which has so far not been included in analytic studies, namely the effect on the estimated average density which enters the power spectrum estimate. In this article, we work out analytic, perturbation theory based expressions including both the beat coupling and this local average effect and we show that while, when isolated, beat coupling indeed causes large excess covariance in agreement with the literature, in a realistic scenario this is compensated almost entirely by the local average effect, leaving only ∼ 10% of the excess. We test our analytic expressions by comparison to a suite of large N-body simulations, using both full simulation boxes and subboxes thereof to study cases without beat coupling, with beat coupling and with both beat coupling and the local average effect. For the variances, we find excellent agreement with the analytic expressions for k < 0.2 hMpc{sup −1} at z = 0.5, while the correlation coefficients agree to beyond k = 0.4 hMpc{sup −1}. As expected, the range of agreement increases towards higher redshift and decreases slightly towards z = 0. We finish by including the large-mode effects in a full covariance matrix description for arbitrary survey geometry and confirming its validity using simulations. This may be useful as a stepping stone towards building an actual galaxy (or other tracer's) power spectrum covariance matrix.« less

Multiscale Modeling of Ceramic Matrix Composites

NASA Technical Reports Server (NTRS)

Bednarcyk, Brett A.; Mital, Subodh K.; Pineda, Evan J.; Arnold, Steven M.

2015-01-01

Results of multiscale modeling simulations of the nonlinear response of SiC/SiC ceramic matrix composites are reported, wherein the microstructure of the ceramic matrix is captured. This micro scale architecture, which contains free Si material as well as the SiC ceramic, is responsible for residual stresses that play an important role in the subsequent thermo-mechanical behavior of the SiC/SiC composite. Using the novel Multiscale Generalized Method of Cells recursive micromechanics theory, the microstructure of the matrix, as well as the microstructure of the composite (fiber and matrix) can be captured.

Studies of social group dynamics under isolated conditions. Objective summary of the literature as it relates to potential problems of long duration space flight

NASA Technical Reports Server (NTRS)

Vinograd, S. P.

1974-01-01

Scientific literature which deals with the study of human behavior and crew interaction in situations simulating long term space flight is summarized and organized. A bibliography of all the pertinent U.S. literature available is included, along with definitions of the behavioral characteristics terms employed. The summarized studies are analyzed according to behavioral factors and environmental conditions. The analysis consist of two matrices. (1) The matrix of factors studied correlates each research study area and individual study with the behavioral factors that were investigated in the study. (2) The matrix of conclusions identifies those studies whose investigators appeared to draw specific conclusions concerning questions of importance to NASA.

Numerical modelling of the evolution of conglomerate deformation up to high simple-shear strain

NASA Astrophysics Data System (ADS)

Ran, Hao; Bons, Paul D.; Wang, Genhou; Steinbach, Florian; Finch, Melanie; Ran, Shuming; Liang, Xiao; Zhou, Jie

2017-04-01

Deformed conglomerates have been widely used to investigate deformation history and structural analysis, using strain analyses techniques, such as the Rf-Φ and Fry methods on deformed pebbles. Although geologists have focused on the study of deformed conglomerates for several decades, some problems of the process and mechanism of deformation, such as the development of structures in pebbles and matrix, are still not understand well. Numerical modelling provides a method to investigate the process of deformation, as a function of different controlling parameters, up to high strains at conditions that cannot be achieved in the laboratory. We use the 2D numerical modelling platform Elle coupled to the full field crystal visco-plasticity code (VPFFT) to simulate the deformation of conglomerates under simple shear conditions, achieving high finite strains of ≥10. Probably for the first time, we included the effect of an anisotropy, i.e. mica-rich matrix. Our simulations show the deformation of pebbles not only depends on the viscosity contrast between pebbles and matrix but emphasises the importance of interaction between neighbouring pebbles. Under the same finite strain shearing the pebbles of conglomerates with high pebble densities show higher Rf and lower Φ than those of conglomerates with a low density pebbles. Strain localisation can be observed at both the margin of strong pebbles and in the bridging area between the pebbles. At low to medium finite strain, local areas show the opposite (antithetic) shear sense because of the different relative rotation and movement of pebbles or clusters of pebbles. Very hard pebbles retain their original shape and may rotate, depending on the anisotropy of the matrix. σ-clasts are formed by pebbles with moderate viscosity contrast between pebble and a softer matrix. By contrast, δ-clasts are not observed in our simulations with both isotropic and anisotropic matrices, which is consistent with their relative scarcity in natural mylonites. The formation of SC-fabrics is enhanced by anisotropy of the matrix, which facilitates strain partitioning in low-strain S-domains and high strain C-domains.

Building complex simulations rapidly using MATRIX(x): The Space Station redesign

NASA Technical Reports Server (NTRS)

Carrington, C. K.

1994-01-01

MSFC's quick response to the Space Station redesign effort last year required the development of a computer simulation to model the attitude and station-keeping dynamics of a complex body with rotating solar arrays in orbit around the Earth. The simulation was written using a rapid-prototyping graphical simulation and design tool called MATRIX(x) and provided the capability to quickly remodel complex configuration changes by icon manipulation using a mouse. The simulation determines time-dependent inertia properties, and models forces and torques from gravity-gradient, solar radiation, and aerodynamic disturbances. Surface models are easily built from a selection of beams, plates, tetrahedrons, and cylinders. An optimization scheme was written to determine the torque equilibrium attitudes that balance gravity-gradient and aerodynamic torques over an orbit, and propellant-usage estimates were determined. The simulation has been adapted to model the attitude dynamics for small spacecraft.

SU-E-T-503: IMRT Optimization Using Monte Carlo Dose Engine: The Effect of Statistical Uncertainty.

PubMed

Tian, Z; Jia, X; Graves, Y; Uribe-Sanchez, A; Jiang, S

2012-06-01

With the development of ultra-fast GPU-based Monte Carlo (MC) dose engine, it becomes clinically realistic to compute the dose-deposition coefficients (DDC) for IMRT optimization using MC simulation. However, it is still time-consuming if we want to compute DDC with small statistical uncertainty. This work studies the effects of the statistical error in DDC matrix on IMRT optimization. The MC-computed DDC matrices are simulated here by adding statistical uncertainties at a desired level to the ones generated with a finite-size pencil beam algorithm. A statistical uncertainty model for MC dose calculation is employed. We adopt a penalty-based quadratic optimization model and gradient descent method to optimize fluence map and then recalculate the corresponding actual dose distribution using the noise-free DDC matrix. The impacts of DDC noise are assessed in terms of the deviation of the resulted dose distributions. We have also used a stochastic perturbation theory to theoretically estimate the statistical errors of dose distributions on a simplified optimization model. A head-and-neck case is used to investigate the perturbation to IMRT plan due to MC's statistical uncertainty. The relative errors of the final dose distributions of the optimized IMRT are found to be much smaller than those in the DDC matrix, which is consistent with our theoretical estimation. When history number is decreased from 108 to 106, the dose-volume-histograms are still very similar to the error-free DVHs while the error in DDC is about 3.8%. The results illustrate that the statistical errors in the DDC matrix have a relatively small effect on IMRT optimization in dose domain. This indicates we can use relatively small number of histories to obtain the DDC matrix with MC simulation within a reasonable amount of time, without considerably compromising the accuracy of the optimized treatment plan. This work is supported by Varian Medical Systems through a Master Research Agreement. © 2012 American Association of Physicists in Medicine.

Dark matter statistics for large galaxy catalogs: power spectra and covariance matrices

NASA Astrophysics Data System (ADS)

Klypin, Anatoly; Prada, Francisco

2018-06-01

Large-scale surveys of galaxies require accurate theoretical predictions of the dark matter clustering for thousands of mock galaxy catalogs. We demonstrate that this goal can be achieve with the new Parallel Particle-Mesh (PM) N-body code GLAM at a very low computational cost. We run ˜22, 000 simulations with ˜2 billion particles that provide ˜1% accuracy of the dark matter power spectra P(k) for wave-numbers up to k ˜ 1hMpc-1. Using this large data-set we study the power spectrum covariance matrix. In contrast to many previous analytical and numerical results, we find that the covariance matrix normalised to the power spectrum C(k, k΄)/P(k)P(k΄) has a complex structure of non-diagonal components: an upturn at small k, followed by a minimum at k ≈ 0.1 - 0.2 hMpc-1, and a maximum at k ≈ 0.5 - 0.6 hMpc-1. The normalised covariance matrix strongly evolves with redshift: C(k, k΄)∝δα(t)P(k)P(k΄), where δ is the linear growth factor and α ≈ 1 - 1.25, which indicates that the covariance matrix depends on cosmological parameters. We also show that waves longer than 1h-1Gpc have very little impact on the power spectrum and covariance matrix. This significantly reduces the computational costs and complexity of theoretical predictions: relatively small volume ˜(1h-1Gpc)3 simulations capture the necessary properties of dark matter clustering statistics. As our results also indicate, achieving ˜1% errors in the covariance matrix for k < 0.50 hMpc-1 requires a resolution better than ɛ ˜ 0.5h-1Mpc.

Differentiating characteristic microstructural features of cancerous tissues using Mueller matrix microscope.

PubMed

Wang, Ye; He, Honghui; Chang, Jintao; Zeng, Nan; Liu, Shaoxiong; Li, Migao; Ma, Hui

2015-12-01

Polarized light imaging can provide rich microstructural information of samples, and has been applied to the detections of various abnormal tissues. In this paper, we report a polarized light microscope based on Mueller matrix imaging by adding the polarization state generator and analyzer (PSG and PSA) to a commercial transmission optical microscope. The maximum errors for the absolute values of Mueller matrix elements are reduced to 0.01 after calibration. This Mueller matrix microscope has been used to examine human cervical and liver cancerous tissues with fibrosis. Images of the transformed Mueller matrix parameters provide quantitative assessment on the characteristic features of the pathological tissues. Contrast mechanism of the experimental results are backed up by Monte Carlo simulations based on the sphere-cylinder birefringence model, which reveal the relationship between the pathological features in the cancerous tissues at the cellular level and the polarization parameters. Both the experimental and simulated data indicate that the microscopic transformed Mueller matrix parameters can distinguish the breaking down of birefringent normal tissues for cervical cancer, or the formation of birefringent surrounding structures accompanying the inflammatory reaction for liver cancer. With its simple structure, fast measurement and high precision, polarized light microscope based on Mueller matrix shows a good diagnosis application prospect. Copyright © 2015 Elsevier Ltd. All rights reserved.

Phase-field simulation of counter-current spontaneous imbibition in a fractured heterogeneous porous medium

NASA Astrophysics Data System (ADS)

Rokhforouz, M. R.; Akhlaghi Amiri, H. A.

2017-06-01

Spontaneous imbibition is well-known to be one of the most effective processes of oil recovery in fractured reservoirs. However, the detailed pore-scale mechanisms of the counter-current imbibition process and the effects of different fluid/rock parameters on this phenomenon have not yet been deeply addressed. This work presents the results of a new pore-level numerical study of counter-current spontaneous imbibition, using coupled Cahn-Hilliard phase field and Navier-Stokes equations, solved by a finite element method. A 2D fractured medium was constructed consisting of a nonhomogeneous porous matrix, in which the grains were represented by an equilateral triangular array of circles with different sizes and initially saturated with oil, and a fracture, adjacent to the matrix, initially saturated with water and supported by low rate water inflow. Through invasion of water into the matrix, oil drops were expelled one by one from the matrix to the fracture, and in the matrix, water progressed by forming capillary fingerings, with characteristics corresponding to the experimental observations. The effects of wettability, viscosity ratio, and interfacial tension were investigated. In strongly water-wet matrix, with grain contact angles of θ < π/8, different micro-scale mechanisms were successfully captured, including oil film thinning and rupture, fluids' contact line movement, water bridging, and oil drop detachment. It was notified that there was a specific grain contact angle for this simulated model, θ = π/4, above it, matrix oil recovery was negligible by imbibition, while below it, the imbibition rate and oil recovery were significantly increased by decreasing the contact angle. In simulated mixed wet models, water, coming from the fracture, just invaded the neighboring water-wet grains; the water front was stopped moving as it met the oil-wet grains or wide pores/throats. Increasing water-oil interfacial tension, in the range of 0.005-0.05 N/m, resulted in both higher rate of imbibition and higher ultimate oil recovery. Changing the water-oil viscosity ratio (M), in the range of 0.1-10, had a negligible effect on the imbibition rate, while due to co-effects of capillary fingering and viscous mobility ratio, the model with M = 1 had relatively higher ultimate oil recovery.

Fast calculation of the sensitivity matrix in magnetic induction tomography by tetrahedral edge finite elements and the reciprocity theorem.

PubMed

Hollaus, K; Magele, C; Merwa, R; Scharfetter, H

2004-02-01

Magnetic induction tomography of biological tissue is used to reconstruct the changes in the complex conductivity distribution by measuring the perturbation of an alternating primary magnetic field. To facilitate the sensitivity analysis and the solution of the inverse problem a fast calculation of the sensitivity matrix, i.e. the Jacobian matrix, which maps the changes of the conductivity distribution onto the changes of the voltage induced in a receiver coil, is needed. The use of finite differences to determine the entries of the sensitivity matrix does not represent a feasible solution because of the high computational costs of the basic eddy current problem. Therefore, the reciprocity theorem was exploited. The basic eddy current problem was simulated by the finite element method using symmetric tetrahedral edge elements of second order. To test the method various simulations were carried out and discussed.

Gain in computational efficiency by vectorization in the dynamic simulation of multi-body systems

NASA Technical Reports Server (NTRS)

Amirouche, F. M. L.; Shareef, N. H.

1991-01-01

An improved technique for the identification and extraction of the exact quantities associated with the degrees of freedom at the element as well as the flexible body level is presented. It is implemented in the dynamic equations of motions based on the recursive formulation of Kane et al. (1987) and presented in a matrix form, integrating the concepts of strain energy, the finite-element approach, modal analysis, and reduction of equations. This technique eliminates the CPU intensive matrix multiplication operations in the code's hot spots for the dynamic simulation of the interconnected rigid and flexible bodies. A study of a simple robot with flexible links is presented by comparing the execution times on a scalar machine and a vector-processor with and without vector options. Performance figures demonstrating the substantial gains achieved by the technique are plotted.

A novel FPGA-programmable switch matrix interconnection element in quantum-dot cellular automata

NASA Astrophysics Data System (ADS)

Hashemi, Sara; Rahimi Azghadi, Mostafa; Zakerolhosseini, Ali; Navi, Keivan

2015-04-01

The Quantum-dot cellular automata (QCA) is a novel nanotechnology, promising extra low-power, extremely dense and very high-speed structure for the construction of logical circuits at a nanoscale. In this paper, initially previous works on QCA-based FPGA's routing elements are investigated, and then an efficient, symmetric and reliable QCA programmable switch matrix (PSM) interconnection element is introduced. This element has a simple structure and offers a complete routing capability. It is implemented using a bottom-up design approach that starts from a dense and high-speed 2:1 multiplexer and utilise it to build the target PSM interconnection element. In this study, simulations of the proposed circuits are carried out using QCAdesigner, a layout and simulation tool for QCA circuits. The results demonstrate high efficiency of the proposed designs in QCA-based FPGA routing.

Information matrix estimation procedures for cognitive diagnostic models.

PubMed

Liu, Yanlou; Xin, Tao; Andersson, Björn; Tian, Wei

2018-03-06

Two new methods to estimate the asymptotic covariance matrix for marginal maximum likelihood estimation of cognitive diagnosis models (CDMs), the inverse of the observed information matrix and the sandwich-type estimator, are introduced. Unlike several previous covariance matrix estimators, the new methods take into account both the item and structural parameters. The relationships between the observed information matrix, the empirical cross-product information matrix, the sandwich-type covariance matrix and the two approaches proposed by de la Torre (2009, J. Educ. Behav. Stat., 34, 115) are discussed. Simulation results show that, for a correctly specified CDM and Q-matrix or with a slightly misspecified probability model, the observed information matrix and the sandwich-type covariance matrix exhibit good performance with respect to providing consistent standard errors of item parameter estimates. However, with substantial model misspecification only the sandwich-type covariance matrix exhibits robust performance. © 2018 The British Psychological Society.

Combining Correlation Matrices: Simulation Analysis of Improved Fixed-Effects Methods

ERIC Educational Resources Information Center

Hafdahl, Adam R.

2007-01-01

The originally proposed multivariate meta-analysis approach for correlation matrices--analyze Pearson correlations, with each study's observed correlations replacing their population counterparts in its conditional-covariance matrix--performs poorly. Two refinements are considered: Analyze Fisher Z-transformed correlations, and substitute better…

Optimization of a polymer composite employing molecular mechanic simulations and artificial neural networks for a novel intravaginal bioadhesive drug delivery device.

PubMed

Ndesendo, Valence M K; Pillay, Viness; Choonara, Yahya E; du Toit, Lisa C; Kumar, Pradeep; Buchmann, Eckhart; Meyer, Leith C R; Khan, Riaz A

2012-01-01

This study aimed at elucidating an optimal synergistic polymer composite for achieving a desirable molecular bioadhesivity and Matrix Erosion of a bioactive-loaded Intravaginal Bioadhesive Polymeric Device (IBPD) employing Molecular Mechanic Simulations and Artificial Neural Networks (ANN). Fifteen lead caplet-shaped devices were formulated by direct compression with the model bioactives zidovudine and polystyrene sulfonate. The Matrix Erosion was analyzed in simulated vaginal fluid to assess the critical integrity. Blueprinting the molecular mechanics of bioadhesion between vaginal epithelial glycoprotein (EGP), mucin (MUC) and the IBPD were performed on HyperChem 8.0.8 software (MM+ and AMBER force fields) for the quantification and characterization of correlative molecular interactions during molecular bioadhesion. Results proved that the IBPD bioadhesivity was pivoted on the conformation, orientation, and poly(acrylic acid) (PAA) composition that interacted with EGP and MUC present on the vaginal epithelium due to heterogeneous surface residue distributions (free energy= -46.33 kcalmol(-1)). ANN sensitivity testing as a connectionist model enabled strategic polymer selection for developing an IBPD with an optimally prolonged Matrix Erosion and superior molecular bioadhesivity (ME = 1.21-7.68%; BHN = 2.687-4.981 N/mm(2)). Molecular modeling aptly supported the EGP-MUC-PAA molecular interaction at the vaginal epithelium confirming the role of PAA in bioadhesion of the IBPD once inserted into the posterior fornix of the vagina.

Characterizing the Effects of Washing by Different Detergents on the Wavelength-Scale Microstructures of Silk Samples Using Mueller Matrix Polarimetry.

PubMed

Dong, Yang; He, Honghui; He, Chao; Zhou, Jialing; Zeng, Nan; Ma, Hui

2016-08-10

Silk fibers suffer from microstructural changes due to various external environmental conditions including daily washings. In this paper, we take the backscattering Mueller matrix images of silk samples for non-destructive and real-time quantitative characterization of the wavelength-scale microstructure and examination of the effects of washing by different detergents. The 2D images of the 16 Mueller matrix elements are reduced to the frequency distribution histograms (FDHs) whose central moments reveal the dominant structural features of the silk fibers. A group of new parameters are also proposed to characterize the wavelength-scale microstructural changes of the silk samples during the washing processes. Monte Carlo (MC) simulations are carried out to better understand how the Mueller matrix parameters are related to the wavelength-scale microstructure of silk fibers. The good agreement between experiments and simulations indicates that the Mueller matrix polarimetry and FDH based parameters can be used to quantitatively detect the wavelength-scale microstructural features of silk fibers. Mueller matrix polarimetry may be used as a powerful tool for non-destructive and in situ characterization of the wavelength-scale microstructures of silk based materials.

Characterizing the Effects of Washing by Different Detergents on the Wavelength-Scale Microstructures of Silk Samples Using Mueller Matrix Polarimetry

PubMed Central

Dong, Yang; He, Honghui; He, Chao; Zhou, Jialing; Zeng, Nan; Ma, Hui

2016-01-01

Silk fibers suffer from microstructural changes due to various external environmental conditions including daily washings. In this paper, we take the backscattering Mueller matrix images of silk samples for non-destructive and real-time quantitative characterization of the wavelength-scale microstructure and examination of the effects of washing by different detergents. The 2D images of the 16 Mueller matrix elements are reduced to the frequency distribution histograms (FDHs) whose central moments reveal the dominant structural features of the silk fibers. A group of new parameters are also proposed to characterize the wavelength-scale microstructural changes of the silk samples during the washing processes. Monte Carlo (MC) simulations are carried out to better understand how the Mueller matrix parameters are related to the wavelength-scale microstructure of silk fibers. The good agreement between experiments and simulations indicates that the Mueller matrix polarimetry and FDH based parameters can be used to quantitatively detect the wavelength-scale microstructural features of silk fibers. Mueller matrix polarimetry may be used as a powerful tool for non-destructive and in situ characterization of the wavelength-scale microstructures of silk based materials. PMID:27517919

Analysis of modified SMI method for adaptive array weight control

NASA Technical Reports Server (NTRS)

Dilsavor, R. L.; Moses, R. L.

1989-01-01

An adaptive array is applied to the problem of receiving a desired signal in the presence of weak interference signals which need to be suppressed. A modification, suggested by Gupta, of the sample matrix inversion (SMI) algorithm controls the array weights. In the modified SMI algorithm, interference suppression is increased by subtracting a fraction F of the noise power from the diagonal elements of the estimated covariance matrix. Given the true covariance matrix and the desired signal direction, the modified algorithm is shown to maximize a well-defined, intuitive output power ratio criterion. Expressions are derived for the expected value and variance of the array weights and output powers as a function of the fraction F and the number of snapshots used in the covariance matrix estimate. These expressions are compared with computer simulation and good agreement is found. A trade-off is found to exist between the desired level of interference suppression and the number of snapshots required in order to achieve that level with some certainty. The removal of noise eigenvectors from the covariance matrix inverse is also discussed with respect to this application. Finally, the type and severity of errors which occur in the covariance matrix estimate are characterized through simulation.

Continuum-level modelling of cellular adhesion and matrix production in aggregates.

PubMed

Geris, Liesbet; Ashbourn, Joanna M A; Clarke, Tim

2011-05-01

Key regulators in tissue-engineering processes such as cell culture and cellular organisation are the cell-cell and cell-matrix interactions. As mathematical models are increasingly applied to investigate biological phenomena in the biomedical field, it is important, for some applications, that these models incorporate an adequate description of cell adhesion. This study describes the development of a continuum model that represents a cell-in-gel culture system used in bone-tissue engineering, namely that of a cell aggregate embedded in a hydrogel. Cell adhesion is modelled through the use of non-local (integral) terms in the partial differential equations. The simulation results demonstrate that the effects of cell-cell and cell-matrix adhesion are particularly important for the survival and growth of the cell population and the production of extracellular matrix by the cells, concurring with experimental observations in the literature.

Constraining anomalous Higgs boson couplings to the heavy-flavor fermions using matrix element techniques

NASA Astrophysics Data System (ADS)

Gritsan, Andrei V.; Röntsch, Raoul; Schulze, Markus; Xiao, Meng

2016-09-01

In this paper, we investigate anomalous interactions of the Higgs boson with heavy fermions, employing shapes of kinematic distributions. We study the processes p p →t t ¯+H , b b ¯+H , t q +H , and p p →H →τ+τ- and present applications of event generation, reweighting techniques for fast simulation of anomalous couplings, as well as matrix element techniques for optimal sensitivity. We extend the matrix element likelihood approach (MELA) technique, which proved to be a powerful matrix element tool for Higgs boson discovery and characterization during Run I of the LHC, and implement all analysis tools in the JHU generator framework. A next-to-leading-order QCD description of the p p →t t ¯+H process allows us to investigate the performance of the MELA in the presence of extra radiation. Finally, projections for LHC measurements through the end of Run III are presented.

One-dimensional continuum electronic structure with the density-matrix renormalization group and its implications for density-functional theory.

PubMed

Stoudenmire, E M; Wagner, Lucas O; White, Steven R; Burke, Kieron

2012-08-03

We extend the density matrix renormalization group to compute exact ground states of continuum many-electron systems in one dimension with long-range interactions. We find the exact ground state of a chain of 100 strongly correlated artificial hydrogen atoms. The method can be used to simulate 1D cold atom systems and to study density-functional theory in an exact setting. To illustrate, we find an interacting, extended system which is an insulator but whose Kohn-Sham system is metallic.

A Numerical Method for Simulating the Microscopic Damage Evolution in Composites Under Uniaxial Transverse Tension

NASA Astrophysics Data System (ADS)

Zhi, Jie; Zhao, Libin; Zhang, Jianyu; Liu, Zhanli

2016-06-01

In this paper, a new numerical method that combines a surface-based cohesive model and extended finite element method (XFEM) without predefining the crack paths is presented to simulate the microscopic damage evolution in composites under uniaxial transverse tension. The proposed method is verified to accurately capture the crack kinking into the matrix after fiber/matrix debonding. A statistical representative volume element (SRVE) under periodic boundary conditions is used to approximate the microstructure of the composites. The interface parameters of the cohesive models are investigated, in which the initial interface stiffness has a great effect on the predictions of the fiber/matrix debonding. The detailed debonding states of SRVE with strong and weak interfaces are compared based on the surface-based and element-based cohesive models. The mechanism of damage in composites under transverse tension is described as the appearance of the interface cracks and their induced matrix micro-cracking, both of which coalesce into transversal macro-cracks. Good agreement is found between the predictions of the model and the in situ experimental observations, demonstrating the efficiency of the presented model for simulating the microscopic damage evolution in composites.

Extending the range of real time density matrix renormalization group simulations

NASA Astrophysics Data System (ADS)

Kennes, D. M.; Karrasch, C.

2016-03-01

We discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement these modifications within any standard matrix product state (MPS) based formulation of the method. Most importantly, we show how to 'combine' the Schrödinger and Heisenberg time evolutions of arbitrary pure states | ψ 〉 and operators A in the evaluation of 〈A〉ψ(t) = 〈 ψ | A(t) | ψ 〉 . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics 〈A〉ρ(t) =Tr [ ρA(t) ] induced by an initial density matrix ρ is straightforward. In the context of linear response (ground state or finite temperature T > 0) correlation functions, one can extend the simulation time by a factor of two by 'exploiting time translation invariance', which is efficiently implementable within MPS DMRG. We present a simple analytic argument for why a recently-introduced disentangler succeeds in reducing the effort of time-dependent simulations at T > 0. Finally, we advocate the python programming language as an elegant option for beginners to set up a DMRG code.

Simulation of radioelement volatility during the vitrification of radioactive wastes by arc plasma.

PubMed

Ghiloufi, Imed

2009-04-15

A computer model is used to simulate the volatility of some radioelements cesium ((137)Cs), cobalt ((60)Co), and ruthenium ((106)Ru) during the radioactive wastes vitrification by thermal plasma. This model is based on the calculation of system composition using the free enthalpy minimization method, coupled with the equation of mass transfer at the reactional interface. The model enables the determination of the effects of various parameters (e.g., temperature, plasma current, and matrix composition) on the radioelement volatility. The obtained results indicate that any increase in molten bath temperature causes an increase in the cobalt volatility; while ruthenium has a less obvious behavior. It is also found that the oxygen flux in the carrier gas supports the radioelement incorporations in the containment matrix, except in the case of the ruthenium which is more volatile under an oxidizing atmosphere. For electrolyses effects, an increase in the plasma current considerably increases both the vaporization speed and the vaporized quantities of (137)Cs and (60)Co. The increase of silicon percentage in the containment matrix supports the incorporation of (60)Co and (137)Cs in the matrix. The simulation results are compared favorably to the experimental measurements obtained by emission spectroscopy.

Transport properties of nanocomposite and its simulation with L-R-C circuit

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

Gangopadhyay, Arnab, E-mail: agangulyphysics@gmail.com; Sarkar, Aditi, E-mail: agangulyphysics@gmail.com; Sarkar, A., E-mail: agangulyphysics@gmail.com

2014-04-24

The nano particles are represented in this communication by L-R-C equivalent circuit. The dc current voltage characteristics (CVC) of the proposed circuit have simulated using Circuit-Maker ® 2000. Experimental investigation on ZnO nano-composite with capping material gum acacia shows similar CVC. NPs are represented by C-R combinations to manifest the Coulomb blockade effect of a quantum dot. The capping material is represented by an inductor along with a resistance in series. Nine NPs with capping matrix are simulated. The dc current voltage characteristics (CVC) and gross feature of polarization nature obtained by experiment and simulation study are consistent.

Optical laboratory solution and error model simulation of a linear time-varying finite element equation

NASA Technical Reports Server (NTRS)

Taylor, B. K.; Casasent, D. P.

1989-01-01

The use of simplified error models to accurately simulate and evaluate the performance of an optical linear-algebra processor is described. The optical architecture used to perform banded matrix-vector products is reviewed, along with a linear dynamic finite-element case study. The laboratory hardware and ac-modulation technique used are presented. The individual processor error-source models and their simulator implementation are detailed. Several significant simplifications are introduced to ease the computational requirements and complexity of the simulations. The error models are verified with a laboratory implementation of the processor, and are used to evaluate its potential performance.

An interdiffusional model for prediction of the interaction layer growth in the system uranium molybdenum/aluminum

NASA Astrophysics Data System (ADS)

Soba, A.; Denis, A.

2007-03-01

The codes PLACA and DPLACA, elaborated in this working group, simulate the behavior of a plate-type fuel containing in its core a foil of monolithic or dispersed fissile material, respectively, under normal operation conditions of a research reactor. Dispersion fuels usually consist of ceramic particles of a uranium compound in a high thermal conductivity matrix. The use of particles of a U-Mo alloy in a matrix of Al requires especially devoted subroutines able to simulate the growth of the interaction layer that develops between the particles and the matrix. A model is presented in this work that gives account of these particular phenomena. It is based on the assumption that diffusion of U and Al through the layer is the rate-determining step. Two moving interfaces separate the growing reaction layer from the original phases. The kinetics of these boundaries are solved as Stefan problems. In order to test the model and the associated code, some previous, simpler problems corresponding to similar systems for which analytical solutions or experimental data are known were simulated. Experiments performed with planar U-Mo/Al diffusion couples are reported in the literature, which purpose is to obtain information on the system parameters. These experiments were simulated with PLACA. Results of experiments performed with U-Mo particles disperse in Al either without or with irradiation, published in the open literature were simulated with DPLACA. A satisfactory prediction of the whole reaction layer thickness and of the individual fractions corresponding to alloy and matrix consumption was obtained.

Probabilistic Modeling of Ceramic Matrix Composite Strength

NASA Technical Reports Server (NTRS)

Shan, Ashwin R.; Murthy, Pappu L. N.; Mital, Subodh K.; Bhatt, Ramakrishna T.

1998-01-01

Uncertainties associated with the primitive random variables such as manufacturing process (processing temperature, fiber volume ratio, void volume ratio), constituent properties (fiber, matrix and interface), and geometric parameters (ply thickness, interphase thickness) have been simulated to quantify the scatter in the first matrix cracking strength (FMCS) and the ultimate tensile strength of SCS-6/RBSN (SiC fiber (SCS-6) reinforced reaction-bonded silicon nitride composite) ceramic matrix composite laminate at room temperature. Cumulative probability distribution function for the FMCS and ultimate tensile strength at room temperature (RT) of (0)(sub 8), (0(sub 2)/90(sub 2), and (+/-45(sub 2))(sub S) laminates have been simulated and the sensitivity of primitive variables to the respective strengths have been quantified. Computationally predicted scatter of the strengths for a uniaxial laminate have been compared with those from limited experimental data. Also the experimental procedure used in the tests has been described briefly. Results show a very good agreement between the computational simulation and the experimental data. Dominating failure modes in (0)(sub 8), (0/90)(sub s) and (+/-45)(sub S) laminates have been identified. Results indicate that the first matrix cracking strength for the (0)(sub S), and (0/90)(sub S) laminates is sensitive to the thermal properties, modulus and strengths of both the fiber and matrix whereas the ultimate tensile strength is sensitive to the fiber strength and the fiber volume ratio. In the case of a (+/-45)(sub S), laminate, both the FMCS and the ultimate tensile strengths have a small scatter range and are sensitive to the fiber tensile strength as well as the fiber volume ratio.

Modeling Single Well Injection-Withdrawal (SWIW) Tests for Characterization of Complex Fracture-Matrix Systems

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

Cotte, F.P.; Doughty, C.; Birkholzer, J.

2010-11-01

The ability to reliably predict flow and transport in fractured porous rock is an essential condition for performance evaluation of geologic (underground) nuclear waste repositories. In this report, a suite of programs (TRIPOLY code) for calculating and analyzing flow and transport in two-dimensional fracture-matrix systems is used to model single-well injection-withdrawal (SWIW) tracer tests. The SWIW test, a tracer test using one well, is proposed as a useful means of collecting data for site characterization, as well as estimating parameters relevant to tracer diffusion and sorption. After some specific code adaptations, we numerically generated a complex fracture-matrix system for computationmore » of steady-state flow and tracer advection and dispersion in the fracture network, along with solute exchange processes between the fractures and the porous matrix. We then conducted simulations for a hypothetical but workable SWIW test design and completed parameter sensitivity studies on three physical parameters of the rock matrix - namely porosity, diffusion coefficient, and retardation coefficient - in order to investigate their impact on the fracture-matrix solute exchange process. Hydraulic fracturing, or hydrofracking, is also modeled in this study, in two different ways: (1) by increasing the hydraulic aperture for flow in existing fractures and (2) by adding a new set of fractures to the field. The results of all these different tests are analyzed by studying the population of matrix blocks, the tracer spatial distribution, and the breakthrough curves (BTCs) obtained, while performing mass-balance checks and being careful to avoid some numerical mistakes that could occur. This study clearly demonstrates the importance of matrix effects in the solute transport process, with the sensitivity studies illustrating the increased importance of the matrix in providing a retardation mechanism for radionuclides as matrix porosity, diffusion coefficient, or retardation coefficient increase. Interestingly, model results before and after hydrofracking are insensitive to adding more fractures, while slightly more sensitive to aperture increase, making SWIW tests a possible means of discriminating between these two potential hydrofracking effects. Finally, we investigate the possibility of inferring relevant information regarding the fracture-matrix system physical parameters from the BTCs obtained during SWIW testing.« less

Laser-induced breakdown spectroscopy of light water reactor simulated used nuclear fuel: Main oxide phase

DOE PAGES

Campbell, Keri R.; Judge, Elizabeth J.; Barefield, James E.; ...

2017-04-22

We show the analysis of light water reactor simulated used nuclear fuel using laser-induced breakdown spectroscopy (LIBS) is explored using a simplified version of the main oxide phase. The main oxide phase consists of the actinides, lanthanides, and zirconium. The purpose of this study is to develop a rapid, quantitative technique for measuring zirconium in a uranium dioxide matrix without the need to dissolve the material. A second set of materials including cerium oxide is also analyzed to determine precision and limit of detection (LOD) using LIBS in a complex matrix. Two types of samples are used in this study:more » binary and ternary oxide pellets. The ternary oxide, (U,Zr,Ce)O 2 pellets used in this study are a simplified version the main oxide phase of used nuclear fuel. The binary oxides, (U,Ce)O 2 and (U,Zr)O 2 are also examined to determine spectral emission lines for Ce and Zr, potential spectral interferences with uranium and baseline LOD values for Ce and Zr in a UO 2 matrix. In the spectral range of 200 to 800 nm, 33 cerium lines and 25 zirconium lines were identified and shown to have linear correlation values (R 2) > 0.97 for both the binary and ternary oxides. The cerium LOD in the (U,Ce)O 2 matrix ranged from 0.34 to 1.08 wt% and 0.94 to 1.22 wt% in (U,Ce,Zr)O 2 for 33 of Ce emission lines. The zirconium limit of detection in the (U,Zr)O 2 matrix ranged from 0.84 to 1.15 wt% and 0.99 to 1.10 wt% in (U,Ce,Zr)O 2 for 25 Zr lines. Finally, the effect of multiple elements in the plasma and the impact on the LOD is discussed.« less

Two-way learning with one-way supervision for gene expression data.

PubMed

Wong, Monica H T; Mutch, David M; McNicholas, Paul D

2017-03-04

A family of parsimonious Gaussian mixture models for the biclustering of gene expression data is introduced. Biclustering is accommodated by adopting a mixture of factor analyzers model with a binary, row-stochastic factor loadings matrix. This particular form of factor loadings matrix results in a block-diagonal covariance matrix, which is a useful property in gene expression analyses, specifically in biomarker discovery scenarios where blood can potentially act as a surrogate tissue for other less accessible tissues. Prior knowledge of the factor loadings matrix is useful in this application and is reflected in the one-way supervised nature of the algorithm. Additionally, the factor loadings matrix can be assumed to be constant across all components because of the relationship desired between the various types of tissue samples. Parameter estimates are obtained through a variant of the expectation-maximization algorithm and the best-fitting model is selected using the Bayesian information criterion. The family of models is demonstrated using simulated data and two real microarray data sets. The first real data set is from a rat study that investigated the influence of diabetes on gene expression in different tissues. The second real data set is from a human transcriptomics study that focused on blood and immune tissues. The microarray data sets illustrate the biclustering family's performance in biomarker discovery involving peripheral blood as surrogate biopsy material. The simulation studies indicate that the algorithm identifies the correct biclusters, most optimally when the number of observation clusters is known. Moreover, the biclustering algorithm identified biclusters comprised of biologically meaningful data related to insulin resistance and immune function in the rat and human real data sets, respectively. Initial results using real data show that this biclustering technique provides a novel approach for biomarker discovery by enabling blood to be used as a surrogate for hard-to-obtain tissues.

A Large-scale Finite Element Model on Micromechanical Damage and Failure of Carbon Fiber/Epoxy Composites Including Thermal Residual Stress

NASA Astrophysics Data System (ADS)

Liu, P. F.; Li, X. K.

2018-06-01

The purpose of this paper is to study micromechanical progressive failure properties of carbon fiber/epoxy composites with thermal residual stress by finite element analysis (FEA). Composite microstructures with hexagonal fiber distribution are used for the representative volume element (RVE), where an initial fiber breakage is assumed. Fiber breakage with random fiber strength is predicted using Monte Carlo simulation, progressive matrix damage is predicted by proposing a continuum damage mechanics model and interface failure is simulated using Xu and Needleman's cohesive model. Temperature dependent thermal expansion coefficients for epoxy matrix are used. FEA by developing numerical codes using ANSYS finite element software is divided into two steps: 1. Thermal residual stresses due to mismatch between fiber and matrix are calculated; 2. Longitudinal tensile load is further exerted on the RVE to perform progressive failure analysis of carbon fiber/epoxy composites. Numerical convergence is solved by introducing the viscous damping effect properly. The extended Mori-Tanaka method that considers interface debonding is used to get homogenized mechanical responses of composites. Three main results by FEA are obtained: 1. the real-time matrix cracking, fiber breakage and interface debonding with increasing tensile strain is simulated. 2. the stress concentration coefficients on neighbouring fibers near the initial broken fiber and the axial fiber stress distribution along the broken fiber are predicted, compared with the results using the global and local load-sharing models based on the shear-lag theory. 3. the tensile strength of composite by FEA is compared with those by the shear-lag theory and experiments. Finally, the tensile stress-strain curve of composites by FEA is applied to the progressive failure analysis of composite pressure vessel.

A Large-scale Finite Element Model on Micromechanical Damage and Failure of Carbon Fiber/Epoxy Composites Including Thermal Residual Stress

NASA Astrophysics Data System (ADS)

Liu, P. F.; Li, X. K.

2017-09-01

The purpose of this paper is to study micromechanical progressive failure properties of carbon fiber/epoxy composites with thermal residual stress by finite element analysis (FEA). Composite microstructures with hexagonal fiber distribution are used for the representative volume element (RVE), where an initial fiber breakage is assumed. Fiber breakage with random fiber strength is predicted using Monte Carlo simulation, progressive matrix damage is predicted by proposing a continuum damage mechanics model and interface failure is simulated using Xu and Needleman's cohesive model. Temperature dependent thermal expansion coefficients for epoxy matrix are used. FEA by developing numerical codes using ANSYS finite element software is divided into two steps: 1. Thermal residual stresses due to mismatch between fiber and matrix are calculated; 2. Longitudinal tensile load is further exerted on the RVE to perform progressive failure analysis of carbon fiber/epoxy composites. Numerical convergence is solved by introducing the viscous damping effect properly. The extended Mori-Tanaka method that considers interface debonding is used to get homogenized mechanical responses of composites. Three main results by FEA are obtained: 1. the real-time matrix cracking, fiber breakage and interface debonding with increasing tensile strain is simulated. 2. the stress concentration coefficients on neighbouring fibers near the initial broken fiber and the axial fiber stress distribution along the broken fiber are predicted, compared with the results using the global and local load-sharing models based on the shear-lag theory. 3. the tensile strength of composite by FEA is compared with those by the shear-lag theory and experiments. Finally, the tensile stress-strain curve of composites by FEA is applied to the progressive failure analysis of composite pressure vessel.

Large Covariance Estimation by Thresholding Principal Orthogonal Complements

PubMed Central

Fan, Jianqing; Liao, Yuan; Mincheva, Martina

2012-01-01

This paper deals with the estimation of a high-dimensional covariance with a conditional sparsity structure and fast-diverging eigenvalues. By assuming sparse error covariance matrix in an approximate factor model, we allow for the presence of some cross-sectional correlation even after taking out common but unobservable factors. We introduce the Principal Orthogonal complEment Thresholding (POET) method to explore such an approximate factor structure with sparsity. The POET estimator includes the sample covariance matrix, the factor-based covariance matrix (Fan, Fan, and Lv, 2008), the thresholding estimator (Bickel and Levina, 2008) and the adaptive thresholding estimator (Cai and Liu, 2011) as specific examples. We provide mathematical insights when the factor analysis is approximately the same as the principal component analysis for high-dimensional data. The rates of convergence of the sparse residual covariance matrix and the conditional sparse covariance matrix are studied under various norms. It is shown that the impact of estimating the unknown factors vanishes as the dimensionality increases. The uniform rates of convergence for the unobserved factors and their factor loadings are derived. The asymptotic results are also verified by extensive simulation studies. Finally, a real data application on portfolio allocation is presented. PMID:24348088

Large Covariance Estimation by Thresholding Principal Orthogonal Complements.

PubMed

Fan, Jianqing; Liao, Yuan; Mincheva, Martina

2013-09-01

This paper deals with the estimation of a high-dimensional covariance with a conditional sparsity structure and fast-diverging eigenvalues. By assuming sparse error covariance matrix in an approximate factor model, we allow for the presence of some cross-sectional correlation even after taking out common but unobservable factors. We introduce the Principal Orthogonal complEment Thresholding (POET) method to explore such an approximate factor structure with sparsity. The POET estimator includes the sample covariance matrix, the factor-based covariance matrix (Fan, Fan, and Lv, 2008), the thresholding estimator (Bickel and Levina, 2008) and the adaptive thresholding estimator (Cai and Liu, 2011) as specific examples. We provide mathematical insights when the factor analysis is approximately the same as the principal component analysis for high-dimensional data. The rates of convergence of the sparse residual covariance matrix and the conditional sparse covariance matrix are studied under various norms. It is shown that the impact of estimating the unknown factors vanishes as the dimensionality increases. The uniform rates of convergence for the unobserved factors and their factor loadings are derived. The asymptotic results are also verified by extensive simulation studies. Finally, a real data application on portfolio allocation is presented.

Joint Use of ERT, Tracer, and Numerical Techniques to Image Preferential Flow Paths in a Fractured Granite Aquifer

NASA Astrophysics Data System (ADS)

Sanaga, S.; Vijay, S.; Kbvn, P.; Peddinti, S. R.; P S L, S.

2017-12-01

Fractured geologic media poses formidable challenges to hydrogeologists due of the strenuous mapping of fracture-matrix system and quantification of flow and transport processes. In this research, we demonstrated the efficacy of tracer-ERT studies coupled with numerical simulations to delineate preferential flow paths in a fractured granite aquifer of Deccan traps in India. A series of natural gradient saline tracer experiments were conducted from a depth window of 18 to 22 m in an injection well located inside the IIT Hyderabad campus. Tracer migration was monitored in a time-lapse mode using two cross-sectional surface ERT profiles placed in the direction of flow gradient. Dynamic changes in sub-surface electrical properties inferred via resistivity anomalies were used to highlight preferential flow paths of the study area. ERT-derived tracer breakthrough curves were in agreement with geochemical sample measurements (R2=0.74). Fracture geometry and hydraulic properties derived from ERT and pumping tests were then used to evaluate two mathematical conceptualizations that are relevant to fractured aquifers. Results of numerical analysis conclude that a dual continuum model that combines matrix and fracture systems through a flow exchange term has outperformed equivalent continuum model in reproducing tracer concentrations at the monitoring wells (evident by decrease in RMSE from 199 mg/l to 65 mg/l). A sensitivity analysis of the model parameters reveals that spatial variability in hydraulic conductivity, local-scale dispersion, and flow exchange at fracture-matrix interface have a profound effect on model simulations. Keywords: saline tracer, ERT, fractured granite, groundwater, preferential flow, numerical simulation

Acceleration of the matrix multiplication of Radiance three phase daylighting simulations with parallel computing on heterogeneous hardware of personal computer

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

Zuo, Wangda; McNeil, Andrew; Wetter, Michael

2013-05-23

Building designers are increasingly relying on complex fenestration systems to reduce energy consumed for lighting and HVAC in low energy buildings. Radiance, a lighting simulation program, has been used to conduct daylighting simulations for complex fenestration systems. Depending on the configurations, the simulation can take hours or even days using a personal computer. This paper describes how to accelerate the matrix multiplication portion of a Radiance three-phase daylight simulation by conducting parallel computing on heterogeneous hardware of a personal computer. The algorithm was optimized and the computational part was implemented in parallel using OpenCL. The speed of new approach wasmore » evaluated using various daylighting simulation cases on a multicore central processing unit and a graphics processing unit. Based on the measurements and analysis of the time usage for the Radiance daylighting simulation, further speedups can be achieved by using fast I/O devices and storing the data in a binary format.« less

The study of electromagnetic wave propagation in photonic crystals via planewave based transfer (scattering) matrix method with active gain material applications

NASA Astrophysics Data System (ADS)

Li, Ming

In this dissertation, a set of numerical simulation tools are developed under previous work to efficiently and accurately study one-dimensional (1D), two-dimensional (2D), 2D slab and three-dimensional (3D) photonic crystal structures and their defects effects by means of spectrum (transmission, reflection, absorption), band structure (dispersion relation), and electric and/or magnetic fields distribution (mode profiles). Further more, the lasing property and spontaneous emission behaviors are studied when active gain materials are presented in the photonic crystal structures. First, the planewave based transfer (scattering) matrix method (TMM) is described in every detail along with a brief review of photonic crystal history (Chapter 1 and 2). As a frequency domain method, TMM has the following major advantages over other numerical methods: (1) the planewave basis makes Maxwell's Equations a linear algebra problem and there are mature numerical package to solve linear algebra problem such as Lapack and Scalapack (for parallel computation). (2) Transfer (scattering) matrix method make 3D problem into 2D slices and link all slices together via the scattering matrix (S matrix) which reduces computation time and memory usage dramatically and makes 3D real photonic crystal devices design possible; and this also makes the simulated domain no length limitation along the propagation direction (ideal for waveguide simulation). (3) It is a frequency domain method and calculation results are all for steady state, without the influences of finite time span convolution effects and/or transient effects. (4) TMM can treat dispersive material (such as metal at visible light) naturally without introducing any additional computation; and meanwhile TMM can also deal with anisotropic material and magnetic material (such as perfectly matched layer) naturally from its algorithms. (5) Extension of TMM to deal with active gain material can be done through an iteration procedure with gain material expressed by electric field dependent dielectric constant. Next, the concepts of spectrum interpolation (Chapter 3), higher-order incident (Chapter 4) and perfectly matched layer (Chapter 5) are introduced and applied to TMM, with detailed simulation for 1D, 2D, and 3D photonic crystal examples. Curvilinear coordinate transform is applied to the Maxwell's Equations to study waveguide bend (Chapter 6). By finding the phase difference along propagation direction at various XY plane locations, the behaviors of electromagnetic wave propagation (such as light bending, focusing etc) can be studied (Chapter 7), which can be applied to diffractive optics for new devices design. Numerical simulation tools for lasing devices are usually based on rate equations which are not accurate above the threshold and for small scale lasing cavities (such as nano-scale cavities). Recently, we extend the TMM package function to include the capacity of dealing active gain materials. Both lasing (above threshold) and spontaneous emission (below threshold) can be studied in the frame work of our Gain-TMM algorithm. Chapter 8 will illustrate the algorithm in detail and show the simulation results for 3D photonic crystal lasing devices. Then, microwave experiments (mainly resonant cavity embedded at layer-by-layer woodpile structures) are performed at Chapter 9 as an efficient practical way to study photonic crystal devices. The size of photonic crystal under microwave region is at the order of centimeter which makes the fabrication easier to realize. At the same time due to the scaling property, the result of microwave experiments can be applied directly to optical or infrared frequency regions. The systematic TMM simulations for various resonant cavities are performed and consistent results are obtained when compared with microwave experiments. Besides scaling the experimental results to much smaller wavelength, designing potential photonic crystal devices for application at microwave is also an interesting and important topic. Finally, we describe the future development of TMM algorithm such as using localized functions as basis to more efficiently simulate disorder problems (Chapter 10). Future applications of photonic crystal concepts are also discussed at Chapter 10. Along with this dissertation, TMM Photonic Crystal Package User Manual and Gain TMM Photonic Crystal Package User Manual written by me, Dr. Jiangrong Cao (Canon USA) and Dr. Xinhua Hu (Ames Lab) focus more on the programming detail, software user interface, trouble shooting, and step-by-step instructions. This dissertation and the two user manuals are essential documents for TMM software package beginners and advanced users. Future software developments, new version releases and FAQs can be tracked through my web page: http://www.public.iastate.edu/~mli/ In summary, this dissertation has extended the planewave based transfer (scattering) matrix method in many aspects which make the TMM and Gain-TMM software package a powerful simulation tool in photonic crystal study. Comparisons of TMM and GTMM results with other published numerical results and experimental results indicate that TMM and GTMM is accurate and highly efficient in photonic crystal device simulation and design. (Abstract shortened by UMI.)

Statistic inversion of multi-zone transition probability models for aquifer characterization in alluvial fans

DOE PAGES

Zhu, Lin; Dai, Zhenxue; Gong, Huili; ...

2015-06-12

Understanding the heterogeneity arising from the complex architecture of sedimentary sequences in alluvial fans is challenging. This study develops a statistical inverse framework in a multi-zone transition probability approach for characterizing the heterogeneity in alluvial fans. An analytical solution of the transition probability matrix is used to define the statistical relationships among different hydrofacies and their mean lengths, integral scales, and volumetric proportions. A statistical inversion is conducted to identify the multi-zone transition probability models and estimate the optimal statistical parameters using the modified Gauss–Newton–Levenberg–Marquardt method. The Jacobian matrix is computed by the sensitivity equation method, which results in anmore » accurate inverse solution with quantification of parameter uncertainty. We use the Chaobai River alluvial fan in the Beijing Plain, China, as an example for elucidating the methodology of alluvial fan characterization. The alluvial fan is divided into three sediment zones. In each zone, the explicit mathematical formulations of the transition probability models are constructed with optimized different integral scales and volumetric proportions. The hydrofacies distributions in the three zones are simulated sequentially by the multi-zone transition probability-based indicator simulations. Finally, the result of this study provides the heterogeneous structure of the alluvial fan for further study of flow and transport simulations.« less

Fast Low-Rank Bayesian Matrix Completion With Hierarchical Gaussian Prior Models

NASA Astrophysics Data System (ADS)

Yang, Linxiao; Fang, Jun; Duan, Huiping; Li, Hongbin; Zeng, Bing

2018-06-01

The problem of low rank matrix completion is considered in this paper. To exploit the underlying low-rank structure of the data matrix, we propose a hierarchical Gaussian prior model, where columns of the low-rank matrix are assumed to follow a Gaussian distribution with zero mean and a common precision matrix, and a Wishart distribution is specified as a hyperprior over the precision matrix. We show that such a hierarchical Gaussian prior has the potential to encourage a low-rank solution. Based on the proposed hierarchical prior model, a variational Bayesian method is developed for matrix completion, where the generalized approximate massage passing (GAMP) technique is embedded into the variational Bayesian inference in order to circumvent cumbersome matrix inverse operations. Simulation results show that our proposed method demonstrates superiority over existing state-of-the-art matrix completion methods.

Class of cooperative stochastic models: Exact and approximate solutions, simulations, and experiments using ionic self-assembly of nanoparticles.

PubMed

Mazilu, I; Mazilu, D A; Melkerson, R E; Hall-Mejia, E; Beck, G J; Nshimyumukiza, S; da Fonseca, Carlos M

2016-03-01

We present exact and approximate results for a class of cooperative sequential adsorption models using matrix theory, mean-field theory, and computer simulations. We validate our models with two customized experiments using ionically self-assembled nanoparticles on glass slides. We also address the limitations of our models and their range of applicability. The exact results obtained using matrix theory can be applied to a variety of two-state systems with cooperative effects.

Heterogeneous alternation of fractured rock driven by preferential carbonate dissolution

NASA Astrophysics Data System (ADS)

Wen, H.; Zhi, W.; Li, L.

2016-12-01

Understanding the alternation of fractured rock induced by geochemical reactions is critical for predicting the flow, solute transport and energy production in geosystems. Most existing studies on fracture alterations focus on rocks with single minerals where reactions occur at the fracture wall resulting in fracture aperture alteration while ignoring rock matrix properties (e.g. the formation and development of altered zones). In this work, we aimed to mechanistically understand the role of preferential calcite dissolution in the long-term evolution of fracture and rock matrix. We use direct simulation of physics-based reactive transport processes in an image of fractured rock at the resolution of tens of micrometers. Three numerical experiments were carried out with the same initial physical properties however different calcite content. Simulation results show that the formation and development of altered zones in the rock matrix is highly related to the abundance of fast-dissolving calcite. Abundant calcite (50% (v/v), calcite50) leads to a localized, thick zone of large porosity increase while low calcite content (10% (v/v), calcite10) creates an extended and narrow zone of small porosity increase resulting in surprisingly larger change in effective transport property. After 300 days of dissolution, although with relatively similar dissolved calcite mass and matrix porosity increase, effective matrix diffusion coefficients increase by 9.9 and 19.6 times in calcite50 and calcite10, respectively. In turn, calcite dissolution rates are directly limited by diffusive transport in the altered matrix and the shape of the altered zone. This work sheds light on the unique characteristics of reactive transport in fractured, mineralogically complex rocks that are different from those with single minerals (Wen et al., 2016). Reference: Wen, H., Li, L., Crandall, D. and Hakala, J.A. (2016) Where Lower Calcite Abundance Creates More Alteration: Enhanced Rock Matrix Diffusivity Induced by Preferential Carbonate Dissolution. Energy & Fuels.

Combining kernel matrix optimization and regularization to improve particle size distribution retrieval

NASA Astrophysics Data System (ADS)

Ma, Qian; Xia, Houping; Xu, Qiang; Zhao, Lei

2018-05-01

A new method combining Tikhonov regularization and kernel matrix optimization by multi-wavelength incidence is proposed for retrieving particle size distribution (PSD) in an independent model with improved accuracy and stability. In comparison to individual regularization or multi-wavelength least squares, the proposed method exhibited better anti-noise capability, higher accuracy and stability. While standard regularization typically makes use of the unit matrix, it is not universal for different PSDs, particularly for Junge distributions. Thus, a suitable regularization matrix was chosen by numerical simulation, with the second-order differential matrix found to be appropriate for most PSD types.

Partially coherent electron transport in terahertz quantum cascade lasers based on a Markovian master equation for the density matrix

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

Jonasson, O.; Karimi, F.; Knezevic, I.

2016-08-01

We derive a Markovian master equation for the single-electron density matrix, applicable to quantum cascade lasers (QCLs). The equation conserves the positivity of the density matrix, includes off-diagonal elements (coherences) as well as in-plane dynamics, and accounts for electron scattering with phonons and impurities. We use the model to simulate a terahertz-frequency QCL, and compare the results with both experiment and simulation via nonequilibrium Green's functions (NEGF). We obtain very good agreement with both experiment and NEGF when the QCL is biased for optimal lasing. For the considered device, we show that the magnitude of coherences can be a significantmore » fraction of the diagonal matrix elements, which demonstrates their importance when describing THz QCLs. We show that the in-plane energy distribution can deviate far from a heated Maxwellian distribution, which suggests that the assumption of thermalized subbands in simplified density-matrix models is inadequate. As a result, we also show that the current density and subband occupations relax towards their steady-state values on very different time scales.« less

Derivation of stiffness matrix in constitutive modeling of magnetorheological elastomer

NASA Astrophysics Data System (ADS)

Leng, D.; Sun, L.; Sun, J.; Lin, Y.

2013-02-01

Magnetorheological elastomers (MREs) are a class of smart materials whose mechanical properties change instantly by the application of a magnetic field. Based on the specially orthotropic, transversely isotropic stress-strain relationships and effective permeability model, the stiffness matrix of constitutive equations for deformable chain-like MRE is considered. To valid the components of shear modulus in this stiffness matrix, the magnetic-structural simulations with finite element method (FEM) are presented. An acceptable agreement is illustrated between analytical equations and numerical simulations. For the specified magnetic field, sphere particle radius, distance between adjacent particles in chains and volume fractions of ferrous particles, this constitutive equation is effective to engineering application to estimate the elastic behaviour of chain-like MRE in an external magnetic field.

Free energies from dynamic weighted histogram analysis using unbiased Markov state model.

PubMed

Rosta, Edina; Hummer, Gerhard

2015-01-13

The weighted histogram analysis method (WHAM) is widely used to obtain accurate free energies from biased molecular simulations. However, WHAM free energies can exhibit significant errors if some of the biasing windows are not fully equilibrated. To account for the lack of full equilibration, we develop the dynamic histogram analysis method (DHAM). DHAM uses a global Markov state model to obtain the free energy along the reaction coordinate. A maximum likelihood estimate of the Markov transition matrix is constructed by joint unbiasing of the transition counts from multiple umbrella-sampling simulations along discretized reaction coordinates. The free energy profile is the stationary distribution of the resulting Markov matrix. For this matrix, we derive an explicit approximation that does not require the usual iterative solution of WHAM. We apply DHAM to model systems, a chemical reaction in water treated using quantum-mechanics/molecular-mechanics (QM/MM) simulations, and the Na(+) ion passage through the membrane-embedded ion channel GLIC. We find that DHAM gives accurate free energies even in cases where WHAM fails. In addition, DHAM provides kinetic information, which we here use to assess the extent of convergence in each of the simulation windows. DHAM may also prove useful in the construction of Markov state models from biased simulations in phase-space regions with otherwise low population.

Bayesian hierarchical model for large-scale covariance matrix estimation.

PubMed

Zhu, Dongxiao; Hero, Alfred O

2007-12-01

Many bioinformatics problems implicitly depend on estimating large-scale covariance matrix. The traditional approaches tend to give rise to high variance and low accuracy due to "overfitting." We cast the large-scale covariance matrix estimation problem into the Bayesian hierarchical model framework, and introduce dependency between covariance parameters. We demonstrate the advantages of our approaches over the traditional approaches using simulations and OMICS data analysis.

Experimental Design for Stochastic Models of Nonlinear Signaling Pathways Using an Interval-Wise Linear Noise Approximation and State Estimation.

PubMed

Zimmer, Christoph

2016-01-01

Computational modeling is a key technique for analyzing models in systems biology. There are well established methods for the estimation of the kinetic parameters in models of ordinary differential equations (ODE). Experimental design techniques aim at devising experiments that maximize the information encoded in the data. For ODE models there are well established approaches for experimental design and even software tools. However, data from single cell experiments on signaling pathways in systems biology often shows intrinsic stochastic effects prompting the development of specialized methods. While simulation methods have been developed for decades and parameter estimation has been targeted for the last years, only very few articles focus on experimental design for stochastic models. The Fisher information matrix is the central measure for experimental design as it evaluates the information an experiment provides for parameter estimation. This article suggest an approach to calculate a Fisher information matrix for models containing intrinsic stochasticity and high nonlinearity. The approach makes use of a recently suggested multiple shooting for stochastic systems (MSS) objective function. The Fisher information matrix is calculated by evaluating pseudo data with the MSS technique. The performance of the approach is evaluated with simulation studies on an Immigration-Death, a Lotka-Volterra, and a Calcium oscillation model. The Calcium oscillation model is a particularly appropriate case study as it contains the challenges inherent to signaling pathways: high nonlinearity, intrinsic stochasticity, a qualitatively different behavior from an ODE solution, and partial observability. The computational speed of the MSS approach for the Fisher information matrix allows for an application in realistic size models.

Adaptive Inverse Control for Rotorcraft Vibration Reduction

NASA Technical Reports Server (NTRS)

Jacklin, Stephen A.

1985-01-01

This thesis extends the Least Mean Square (LMS) algorithm to solve the mult!ple-input, multiple-output problem of alleviating N/Rev (revolutions per minute by number of blades) helicopter fuselage vibration by means of adaptive inverse control. A frequency domain locally linear model is used to represent the transfer matrix relating the higher harmonic pitch control inputs to the harmonic vibration outputs to be controlled. By using the inverse matrix as the controller gain matrix, an adaptive inverse regulator is formed to alleviate the N/Rev vibration. The stability and rate of convergence properties of the extended LMS algorithm are discussed. It is shown that the stability ranges for the elements of the stability gain matrix are directly related to the eigenvalues of the vibration signal information matrix for the learning phase, but not for the control phase. The overall conclusion is that the LMS adaptive inverse control method can form a robust vibration control system, but will require some tuning of the input sensor gains, the stability gain matrix, and the amount of control relaxation to be used. The learning curve of the controller during the learning phase is shown to be quantitatively close to that predicted by averaging the learning curves of the normal modes. For higher order transfer matrices, a rough estimate of the inverse is needed to start the algorithm efficiently. The simulation results indicate that the factor which most influences LMS adaptive inverse control is the product of the control relaxation and the the stability gain matrix. A small stability gain matrix makes the controller less sensitive to relaxation selection, and permits faster and more stable vibration reduction, than by choosing the stability gain matrix large and the control relaxation term small. It is shown that the best selections of the stability gain matrix elements and the amount of control relaxation is basically a compromise between slow, stable convergence and fast convergence with increased possibility of unstable identification. In the simulation studies, the LMS adaptive inverse control algorithm is shown to be capable of adapting the inverse (controller) matrix to track changes in the flight conditions. The algorithm converges quickly for moderate disturbances, while taking longer for larger disturbances. Perfect knowledge of the inverse matrix is not required for good control of the N/Rev vibration. However it is shown that measurement noise will prevent the LMS adaptive inverse control technique from controlling the vibration, unless the signal averaging method presented is incorporated into the algorithm.

Coherent Microwave Scattering Model of Marsh Grass

NASA Astrophysics Data System (ADS)

Duan, Xueyang; Jones, Cathleen E.

2017-12-01

In this work, we developed an electromagnetic scattering model to analyze radar scattering from tall-grass-covered lands such as wetlands and marshes. The model adopts the generalized iterative extended boundary condition method (GIEBCM) algorithm, previously developed for buried cylindrical media such as vegetation roots, to simulate the scattering from the grass layer. The major challenge of applying GIEBCM to tall grass is the extremely time-consuming iteration among the large number of short subcylinders building up the grass. To overcome this issue, we extended the GIEBCM to multilevel GIEBCM, or M-GIEBCM, in which we first use GIEBCM to calculate a T matrix (transition matrix) database of "straws" with various lengths, thicknesses, orientations, curvatures, and dielectric properties; we then construct the grass with a group of straws from the database and apply GIEBCM again to calculate the T matrix of the overall grass scene. The grass T matrix is transferred to S matrix (scattering matrix) and combined with the ground S matrix, which is computed using the stabilized extended boundary condition method, to obtain the total scattering. In this article, we will demonstrate the capability of the model by simulating scattering from scenes with different grass densities, different grass structures, different grass water contents, and different ground moisture contents. This model will help with radar experiment design and image interpretation for marshland and wetland observations.

Stage scoring of liver fibrosis using Mueller matrix microscope

NASA Astrophysics Data System (ADS)

Zhou, Jialing; He, Honghui; Wang, Ye; Ma, Hui

2016-10-01

Liver fibrosis is a common pathological process of varied chronic liver diseases including alcoholic hepatitis, virus hepatitis, and so on. Accurate evaluation of liver fibrosis is necessary for effective therapy and a five-stage grading system was developed. Currently, experienced pathologists use stained liver biopsies to assess the degree of liver fibrosis. But it is difficult to obtain highly reproducible results because of huge discrepancy among different observers. Polarization imaging technique has the potential of scoring liver fibrosis since it is capable of probing the structural and optical properties of samples. Considering that the Mueller matrix measurement can provide comprehensive microstructural information of the tissues, in this paper, we apply the Mueller matrix microscope to human liver fibrosis slices in different fibrosis stages. We extract the valid regions and adopt the Mueller matrix polar decomposition (MMPD) and Mueller matrix transformation (MMT) parameters for quantitative analysis. We also use the Monte Carlo simulation to analyze the relationship between the microscopic Mueller matrix parameters and the characteristic structural changes during the fibrosis process. The experimental and Monte Carlo simulated results show good consistency. We get a positive correlation between the parameters and the stage of liver fibrosis. The results presented in this paper indicate that the Mueller matrix microscope can provide additional information for the detections and fibrosis scorings of liver tissues and has great potential in liver fibrosis diagnosis.

Identification of an Electrostatic Ruler Motif for Sequence-Specific Binding of Collagenase to Collagen.

PubMed

Subramanian, Sundar Raman; Singam, Ettayapuram Ramaprasad Azhagiya; Berinski, Michael; Subramanian, Venkatesan; Wade, Rebecca C

2016-08-25

Sequence-specific cleavage of collagen by mammalian collagenase plays a pivotal role in cell function. Collagenases are matrix metalloproteinases that cleave the peptide bond at a specific position on fibrillar collagen. The collagenase Hemopexin-like (HPX) domain has been proposed to be responsible for substrate recognition, but the mechanism by which collagenases identify the cleavage site on fibrillar collagen is not clearly understood. In this study, Brownian dynamics simulations coupled with atomic-detail and coarse-grained molecular dynamics simulations were performed to dock matrix metalloproteinase-1 (MMP-1) on a collagen IIIα1 triple helical peptide. We find that the HPX domain recognizes the collagen triple helix at a conserved R-X11-R motif C-terminal to the cleavage site to which the HPX domain of collagen is guided electrostatically. The binding of the HPX domain between the two arginine residues is energetically stabilized by hydrophobic contacts with collagen. From the simulations and analysis of the sequences and structural flexibility of collagen and collagenase, a mechanistic scheme by which MMP-1 can recognize and bind collagen for proteolysis is proposed.

Molecular dynamics study of mechanical properties of carbon nanotube reinforced aluminum composites

NASA Astrophysics Data System (ADS)

Srivastava, Ashish Kumar; Mokhalingam, A.; Singh, Akhileshwar; Kumar, Dinesh

2016-05-01

Atomistic simulations were conducted to estimate the effect of the carbon nanotube (CNT) reinforcement on the mechanical behavior of CNT-reinforced aluminum (Al) nanocomposite. The periodic system of CNT-Al nanocomposite was built and simulated using molecular dynamics (MD) software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). The mechanical properties of the nanocomposite were investigated by the application of uniaxial load on one end of the representative volume element (RVE) and fixing the other end. The interactions between the atoms of Al were modeled using embedded atom method (EAM) potentials, whereas Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used for the interactions among carbon atoms and these pair potentials are coupled with the Lennard-Jones (LJ) potential. The results show that the incorporation of CNT into the Al matrix can increase the Young's modulus of the nanocomposite substantially. In the present case, i.e. for approximately 9 with % reinforcement of CNT can increase the axial Young's modulus of the Al matrix up to 77 % as compared to pure Al.

Fast Generation of Ensembles of Cosmological N-Body Simulations via Mode-Resampling

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

Schneider, M D; Cole, S; Frenk, C S

2011-02-14

We present an algorithm for quickly generating multiple realizations of N-body simulations to be used, for example, for cosmological parameter estimation from surveys of large-scale structure. Our algorithm uses a new method to resample the large-scale (Gaussian-distributed) Fourier modes in a periodic N-body simulation box in a manner that properly accounts for the nonlinear mode-coupling between large and small scales. We find that our method for adding new large-scale mode realizations recovers the nonlinear power spectrum to sub-percent accuracy on scales larger than about half the Nyquist frequency of the simulation box. Using 20 N-body simulations, we obtain a powermore » spectrum covariance matrix estimate that matches the estimator from Takahashi et al. (from 5000 simulations) with < 20% errors in all matrix elements. Comparing the rates of convergence, we determine that our algorithm requires {approx}8 times fewer simulations to achieve a given error tolerance in estimates of the power spectrum covariance matrix. The degree of success of our algorithm indicates that we understand the main physical processes that give rise to the correlations in the matter power spectrum. Namely, the large-scale Fourier modes modulate both the degree of structure growth through the variation in the effective local matter density and also the spatial frequency of small-scale perturbations through large-scale displacements. We expect our algorithm to be useful for noise modeling when constraining cosmological parameters from weak lensing (cosmic shear) and galaxy surveys, rescaling summary statistics of N-body simulations for new cosmological parameter values, and any applications where the influence of Fourier modes larger than the simulation size must be accounted for.« less

BlochSolver: A GPU-optimized fast 3D MRI simulator for experimentally compatible pulse sequences

NASA Astrophysics Data System (ADS)

Kose, Ryoichi; Kose, Katsumi

2017-08-01

A magnetic resonance imaging (MRI) simulator, which reproduces MRI experiments using computers, has been developed using two graphic-processor-unit (GPU) boards (GTX 1080). The MRI simulator was developed to run according to pulse sequences used in experiments. Experiments and simulations were performed to demonstrate the usefulness of the MRI simulator for three types of pulse sequences, namely, three-dimensional (3D) gradient-echo, 3D radio-frequency spoiled gradient-echo, and gradient-echo multislice with practical matrix sizes. The results demonstrated that the calculation speed using two GPU boards was typically about 7 TFLOPS and about 14 times faster than the calculation speed using CPUs (two 18-core Xeons). We also found that MR images acquired by experiment could be reproduced using an appropriate number of subvoxels, and that 3D isotropic and two-dimensional multislice imaging experiments for practical matrix sizes could be simulated using the MRI simulator. Therefore, we concluded that such powerful MRI simulators are expected to become an indispensable tool for MRI research and development.

Voltage-Load Sensitivity Matrix Based Demand Response for Voltage Control in High Solar Penetration Distribution Feeders

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

Zhu, Xiangqi; Wang, Jiyu; Mulcahy, David

This paper presents a voltage-load sensitivity matrix (VLSM) based voltage control method to deploy demand response resources for controlling voltage in high solar penetration distribution feeders. The IEEE 123-bus system in OpenDSS is used for testing the performance of the preliminary VLSM-based voltage control approach. A load disaggregation process is applied to disaggregate the total load profile at the feeder head to each load nodes along the feeder so that loads are modeled at residential house level. Measured solar generation profiles are used in the simulation to model the impact of solar power on distribution feeder voltage profiles. Different casemore » studies involving various PV penetration levels and installation locations have been performed. Simulation results show that the VLSM algorithm performance meets the voltage control requirements and is an effective voltage control strategy.« less

Advancing X-ray scattering metrology using inverse genetic algorithms.

PubMed

Hannon, Adam F; Sunday, Daniel F; Windover, Donald; Kline, R Joseph

2016-01-01

We compare the speed and effectiveness of two genetic optimization algorithms to the results of statistical sampling via a Markov chain Monte Carlo algorithm to find which is the most robust method for determining real space structure in periodic gratings measured using critical dimension small angle X-ray scattering. Both a covariance matrix adaptation evolutionary strategy and differential evolution algorithm are implemented and compared using various objective functions. The algorithms and objective functions are used to minimize differences between diffraction simulations and measured diffraction data. These simulations are parameterized with an electron density model known to roughly correspond to the real space structure of our nanogratings. The study shows that for X-ray scattering data, the covariance matrix adaptation coupled with a mean-absolute error log objective function is the most efficient combination of algorithm and goodness of fit criterion for finding structures with little foreknowledge about the underlying fine scale structure features of the nanograting.

A New Low Complexity Angle of Arrival Algorithm for 1D and 2D Direction Estimation in MIMO Smart Antenna Systems

PubMed Central

Al-Sadoon, Mohammed A. G.; Zuid, Abdulkareim; Jones, Stephen M. R.; Noras, James M.

2017-01-01

This paper proposes a new low complexity angle of arrival (AOA) method for signal direction estimation in multi-element smart wireless communication systems. The new method estimates the AOAs of the received signals directly from the received signals with significantly reduced complexity since it does not need to construct the correlation matrix, invert the matrix or apply eigen-decomposition, which are computationally expensive. A mathematical model of the proposed method is illustrated and then verified using extensive computer simulations. Both linear and circular sensors arrays are studied using various numerical examples. The method is systematically compared with other common and recently introduced AOA methods over a wide range of scenarios. The simulated results show that the new method has several advantages in terms of reduced complexity and improved accuracy under the assumptions of correlated signals and limited numbers of snapshots. PMID:29140313

A New Low Complexity Angle of Arrival Algorithm for 1D and 2D Direction Estimation in MIMO Smart Antenna Systems.

PubMed

Al-Sadoon, Mohammed A G; Ali, Nazar T; Dama, Yousf; Zuid, Abdulkareim; Jones, Stephen M R; Abd-Alhameed, Raed A; Noras, James M

2017-11-15

This paper proposes a new low complexity angle of arrival (AOA) method for signal direction estimation in multi-element smart wireless communication systems. The new method estimates the AOAs of the received signals directly from the received signals with significantly reduced complexity since it does not need to construct the correlation matrix, invert the matrix or apply eigen-decomposition, which are computationally expensive. A mathematical model of the proposed method is illustrated and then verified using extensive computer simulations. Both linear and circular sensors arrays are studied using various numerical examples. The method is systematically compared with other common and recently introduced AOA methods over a wide range of scenarios. The simulated results show that the new method has several advantages in terms of reduced complexity and improved accuracy under the assumptions of correlated signals and limited numbers of snapshots.

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

Duranty, Edward R.; Baschnagel, Jörg; Dadmun, Mark

Copolymers are commonly used as interface modifiers that allow for the compatibilization of polymer components in a blend. For copolymers to function as a compatibilizer, they must diffuse through the matrix of the blend to the interface between the two blend components. The diffusivity of a copolymer in a blend matrix therefore becomes important in determining good candidates for use as compatibilizers. In this paper, coarse-grained Monte Carlo simulations using the bond fluctuation model modified with an overlap penalty have been developed to study the diffusive behavior of PS/PMMA random copolymers in a PMMA homopolymer blend. The simulations vary themore » connectivity between different monomers, the thermodynamic interactions between the monomers which manifest within a chain, and between copolymer and homopolymer matrix and define the monomer friction coefficient of each component independently, allowing for the determination of the combined effect of these parameters on copolymer chain diffusion. Finally, the results of this work indicate that PS-r-PMMA copolymer diffusion is not linearly dependent on the copolymer composition on a logarithmic scale, but its diffusion is a balance of the kinetics governed by the dominant motion of the faster styrene monomers and thermodynamics, which are governed by the concentration of styrene monomer within a given monomer’s local volume.« less

Effects of motion and b-matrix correction for high resolution DTI with short-axis PROPELLER-EPI

PubMed Central

Aksoy, Murat; Skare, Stefan; Holdsworth, Samantha; Bammer, Roland

2010-01-01

Short-axis PROPELLER-EPI (SAP-EPI) has been proven to be very effective in providing high-resolution diffusion-weighted and diffusion tensor data. The self-navigation capabilities of SAP-EPI allow one to correct for motion, phase errors, and geometric distortion. However, in the presence of patient motion, the change in the effective diffusion-encoding direction (i.e. the b-matrix) between successive PROPELLER ‘blades’ can decrease the accuracy of the estimated diffusion tensors, which might result in erroneous reconstruction of white matter tracts in the brain. In this study, we investigate the effects of alterations in the b-matrix as a result of patient motion on the example of SAP-EPI DTI and eliminate these effects by incorporating our novel single-step non-linear diffusion tensor estimation scheme into the SAP-EPI post-processing procedure. Our simulations and in-vivo studies showed that, in the presence of patient motion, correcting the b-matrix is necessary in order to get more accurate diffusion tensor and white matter pathway reconstructions. PMID:20222149

A molecular dynamics study on Young's modulus and tribology of carbon nanotube reinforced styrene-butadiene rubber.

PubMed

Chawla, Raj; Sharma, Sumit

2018-03-18

Styrene-butadiene rubber is a copolymer widely used in making car tires and has excellent abrasion resistance. The Young's modulus and tribology of pure styrene butadiene rubber (SBR) polymer and carbon nanotube reinforced polymer composites have been investigated using molecular dynamics simulations. The mechanism of enhanced tribology properties using carbon nanotube has been studied and discussed. The obtained Young's modulus shows the enhancement in mechanical properties of SBR polymer when carbon nanotubes are used as reinforcement. The concentration, temperature and velocity profiles, radial distribution function, frictional stresses, and cohesive energy density are calculated and analyzed in detail. The Young's modulus of SBR matrix increases about 29.16% in the presence of the 5% CNT. The atom movement velocity and average cohesive energy density in the friction area of pure SBR matrix was found to be more than that of the CNT/SBR composite. Graphical abstract Initial and final conditions of (a) pure SBR matrix and (b) CNT/SBR matrix subjected toshear loading and frictional stresses of top Fe layers of both pure SBR and CNT/SBR composite.

In-Situ Strain Analysis of Potential Habitat Composites Exposed to a Simulated Long-Term Lunar Radiation Exposure

NASA Technical Reports Server (NTRS)

Rojdev, Kristina; O'Rourke, Mary Jane; Hill, Charles; Nutt, Steven; Atwell, William

2010-01-01

NASA is studying the effects of long-term space radiation on potential multifunctional composite materials for habitats to better determine their characteristics in the harsh space environment. Two composite materials were selected for the study and were placed in a test stand that simulated the stresses of a pressure vessel wall on the material. The samples in the test stand were exposed to radiation at either a fast dose rate or a slow dose rate, and their strain and temperature was recorded during the exposure. It was found that during a fast dose rate exposure the materials saw a decreased strain with time, or a shrinking of the materials. Given previous radiation studies of polymers, this is believed to be a result of crosslinking occurring in the matrix material. However, with a slow dose rate, the materials saw an increase in strain with time, or a stretching of the materials. This result is consistent with scission or degradation of the matrix occurring, possibly due to oxidative degradation.

Water in the presence of inert Lennard-Jones obstacles

NASA Astrophysics Data System (ADS)

Kurtjak, Mario; Urbic, Tomaz

2014-04-01

Water confined by the presence of a 'sea' of inert obstacles was examined. In the article, freely mobile two-dimensional Mercedes-Benz (MB) water put to a disordered, but fixed, matrix of Lennard-Jones disks was studied by the Monte Carlo computer simulations. For the MB water molecules in the matrix of Lennard-Jones disks, we explored the structures, hydrogen-bond-network formation and thermodynamics as a function of temperature and size and density of matrix particles. We found that the structure of model water is perturbed by the presence of the obstacles. Density of confined water, which was in equilibrium with the bulk water, was smaller than the density of the bulk water and the temperature dependence of the density of absorbed water did not show the density anomaly in the studied temperature range. The behaviour observed as a consequence of confinement is similar to that of increasing temperature, which can for a matrix lead to a process similar to capillary evaporation. At the same occupancy of space, smaller matrix molecules cause higher destruction effect on the absorbed water molecules than the bigger ones. We have also tested the hypothesis that at low matrix densities the obstacles induce an increased ordering and 'hydrogen bonding' of the MB model molecules, relative to pure fluid, while at high densities the obstacles reduce MB water structuring, as they prevent the fluid to form good 'hydrogen-bonding' networks. However, for the size of matrix molecules similar to that of water, we did not observe this effect.

Computational Infrastructure for Engine Structural Performance Simulation

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1997-01-01

Select computer codes developed over the years to simulate specific aspects of engine structures are described. These codes include blade impact integrated multidisciplinary analysis and optimization, progressive structural fracture, quantification of uncertainties for structural reliability and risk, benefits estimation of new technology insertion and hierarchical simulation of engine structures made from metal matrix and ceramic matrix composites. Collectively these codes constitute a unique infrastructure readiness to credibly evaluate new and future engine structural concepts throughout the development cycle from initial concept, to design and fabrication, to service performance and maintenance and repairs, and to retirement for cause and even to possible recycling. Stated differently, they provide 'virtual' concurrent engineering for engine structures total-life-cycle-cost.

Exponentially more precise quantum simulation of fermions in the configuration interaction representation

NASA Astrophysics Data System (ADS)

Babbush, Ryan; Berry, Dominic W.; Sanders, Yuval R.; Kivlichan, Ian D.; Scherer, Artur; Wei, Annie Y.; Love, Peter J.; Aspuru-Guzik, Alán

2018-01-01

We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in Babbush et al (2016 New Journal of Physics 18, 033032), we employ a recently developed technique for simulating Hamiltonian evolution using a truncated Taylor series to obtain logarithmic scaling with the inverse of the desired precision. The algorithm of this paper involves simulation under an oracle for the sparse, first-quantized representation of the molecular Hamiltonian known as the configuration interaction (CI) matrix. We construct and query the CI matrix oracle to allow for on-the-fly computation of molecular integrals in a way that is exponentially more efficient than classical numerical methods. Whereas second-quantized representations of the wavefunction require \\widetilde{{ O }}(N) qubits, where N is the number of single-particle spin-orbitals, the CI matrix representation requires \\widetilde{{ O }}(η ) qubits, where η \\ll N is the number of electrons in the molecule of interest. We show that the gate count of our algorithm scales at most as \\widetilde{{ O }}({η }2{N}3t).

Energy levels scheme simulation of divalent cobalt doped bismuth germanate

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

Andreici, Emiliana-Laura, E-mail: andreicilaura@yahoo.com; Petkova, Petya; Avram, Nicolae M.

The aim of this paper is to simulate the energy levels scheme for Bismuth Germanate (BGO) doped with divalent cobalt, in order to give a reliable explanation for spectral experimental data. In the semiempirical crystal field theory we first modeled the Crystal Field Parameters (CFPs) of BGO:Cr{sup 2+} system, in the frame of Exchange Charge Model (ECM), with actually site symmetry of the impurity ions after doping. The values of CFPs depend on the geometry of doped host matrix and by parameter G of ECM. First, we optimized the geometry of undoped BGO host matrix and afterwards, that of dopedmore » BGO with divalent cobalt. The charges effect of ligands and covalence bonding between cobalt cations and oxygen anions, in the cluster approach, also were taken into account. With the obtained values of the CFPs we simulate the energy levels scheme of cobalt ions, by diagonalizing the matrix of the doped crystal Hamiltonian. Obviously, energy levels and estimated Racah parameters B and C were compared with the experimental spectroscopic data and discussed. Comparison of obtained results with experimental data shows quite satisfactory, which justify the model and simulation schemes used for the title system.« less

Study of gas production from shale reservoirs with multi-stage hydraulic fracturing horizontal well considering multiple transport mechanisms.

PubMed

Guo, Chaohua; Wei, Mingzhen; Liu, Hong

2018-01-01

Development of unconventional shale gas reservoirs (SGRs) has been boosted by the advancements in two key technologies: horizontal drilling and multi-stage hydraulic fracturing. A large number of multi-stage fractured horizontal wells (MsFHW) have been drilled to enhance reservoir production performance. Gas flow in SGRs is a multi-mechanism process, including: desorption, diffusion, and non-Darcy flow. The productivity of the SGRs with MsFHW is influenced by both reservoir conditions and hydraulic fracture properties. However, rare simulation work has been conducted for multi-stage hydraulic fractured SGRs. Most of them use well testing methods, which have too many unrealistic simplifications and assumptions. Also, no systematical work has been conducted considering all reasonable transport mechanisms. And there are very few works on sensitivity studies of uncertain parameters using real parameter ranges. Hence, a detailed and systematic study of reservoir simulation with MsFHW is still necessary. In this paper, a dual porosity model was constructed to estimate the effect of parameters on shale gas production with MsFHW. The simulation model was verified with the available field data from the Barnett Shale. The following mechanisms have been considered in this model: viscous flow, slip flow, Knudsen diffusion, and gas desorption. Langmuir isotherm was used to simulate the gas desorption process. Sensitivity analysis on SGRs' production performance with MsFHW has been conducted. Parameters influencing shale gas production were classified into two categories: reservoir parameters including matrix permeability, matrix porosity; and hydraulic fracture parameters including hydraulic fracture spacing, and fracture half-length. Typical ranges of matrix parameters have been reviewed. Sensitivity analysis have been conducted to analyze the effect of the above factors on the production performance of SGRs. Through comparison, it can be found that hydraulic fracture parameters are more sensitive compared with reservoir parameters. And reservoirs parameters mainly affect the later production period. However, the hydraulic fracture parameters have a significant effect on gas production from the early period. The results of this study can be used to improve the efficiency of history matching process. Also, it can contribute to the design and optimization of hydraulic fracture treatment design in unconventional SGRs.

Study of gas production from shale reservoirs with multi-stage hydraulic fracturing horizontal well considering multiple transport mechanisms

PubMed Central

Wei, Mingzhen; Liu, Hong

2018-01-01

Development of unconventional shale gas reservoirs (SGRs) has been boosted by the advancements in two key technologies: horizontal drilling and multi-stage hydraulic fracturing. A large number of multi-stage fractured horizontal wells (MsFHW) have been drilled to enhance reservoir production performance. Gas flow in SGRs is a multi-mechanism process, including: desorption, diffusion, and non-Darcy flow. The productivity of the SGRs with MsFHW is influenced by both reservoir conditions and hydraulic fracture properties. However, rare simulation work has been conducted for multi-stage hydraulic fractured SGRs. Most of them use well testing methods, which have too many unrealistic simplifications and assumptions. Also, no systematical work has been conducted considering all reasonable transport mechanisms. And there are very few works on sensitivity studies of uncertain parameters using real parameter ranges. Hence, a detailed and systematic study of reservoir simulation with MsFHW is still necessary. In this paper, a dual porosity model was constructed to estimate the effect of parameters on shale gas production with MsFHW. The simulation model was verified with the available field data from the Barnett Shale. The following mechanisms have been considered in this model: viscous flow, slip flow, Knudsen diffusion, and gas desorption. Langmuir isotherm was used to simulate the gas desorption process. Sensitivity analysis on SGRs’ production performance with MsFHW has been conducted. Parameters influencing shale gas production were classified into two categories: reservoir parameters including matrix permeability, matrix porosity; and hydraulic fracture parameters including hydraulic fracture spacing, and fracture half-length. Typical ranges of matrix parameters have been reviewed. Sensitivity analysis have been conducted to analyze the effect of the above factors on the production performance of SGRs. Through comparison, it can be found that hydraulic fracture parameters are more sensitive compared with reservoir parameters. And reservoirs parameters mainly affect the later production period. However, the hydraulic fracture parameters have a significant effect on gas production from the early period. The results of this study can be used to improve the efficiency of history matching process. Also, it can contribute to the design and optimization of hydraulic fracture treatment design in unconventional SGRs. PMID:29320489

METCAN-PC - METAL MATRIX COMPOSITE ANALYZER

NASA Technical Reports Server (NTRS)

Murthy, P. L.

1994-01-01

High temperature metal matrix composites offer great potential for use in advanced aerospace structural applications. The realization of this potential however, requires concurrent developments in (1) a technology base for fabricating high temperature metal matrix composite structural components, (2) experimental techniques for measuring their thermal and mechanical characteristics, and (3) computational methods to predict their behavior. METCAN (METal matrix Composite ANalyzer) is a computer program developed to predict this behavior. METCAN can be used to computationally simulate the non-linear behavior of high temperature metal matrix composites (HT-MMC), thus allowing the potential payoff for the specific application to be assessed. It provides a comprehensive analysis of composite thermal and mechanical performance. METCAN treats material nonlinearity at the constituent (fiber, matrix, and interphase) level, where the behavior of each constituent is modeled accounting for time-temperature-stress dependence. The composite properties are synthesized from the constituent instantaneous properties by making use of composite micromechanics and macromechanics. Factors which affect the behavior of the composite properties include the fabrication process variables, the fiber and matrix properties, the bonding between the fiber and matrix and/or the properties of the interphase between the fiber and matrix. The METCAN simulation is performed as point-wise analysis and produces composite properties which are readily incorporated into a finite element code to perform a global structural analysis. After the global structural analysis is performed, METCAN decomposes the composite properties back into the localized response at the various levels of the simulation. At this point the constituent properties are updated and the next iteration in the analysis is initiated. This cyclic procedure is referred to as the integrated approach to metal matrix composite analysis. METCAN-PC is written in FORTRAN 77 for IBM PC series and compatible computers running MS-DOS. An 80286 machine with an 80287 math co-processor is required for execution. The executable requires at least 640K of RAM and DOS 3.1 or higher. The package includes sample executables which were compiled under Microsoft FORTRAN v. 5.1. The standard distribution medium for this program is one 5.25 inch 360K MS-DOS format diskette. The contents of the diskette are compressed using the PKWARE archiving tools. The utility to unarchive the files, PKUNZIP.EXE, is included. METCAN-PC was developed in 1992.

Quantifying the stress fields due to a delta-hydride precipitate in alpha-Zr matrix

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

Tummala, Hareesh; Capolungo, Laurent; Tome, Carlos N.

This report is a preliminary study on δ-hydride precipitate in zirconium alloy performed using 3D discrete dislocation dynamics simulations. The ability of dislocations in modifying the largely anisotropic stress fields developed by the hydride particle in a matrix phase is addressed for a specific dimension of the hydride. The influential role of probable dislocation nucleation at the hydride-matrix interface is reported. Dislocation nucleation around a hydride was found to decrease the shear stress (S 13) and also increase the normal stresses inside the hydride. We derive conclusions on the formation of stacks of hydrides in zirconium alloys. The contribution ofmore » mechanical fields due to dislocations was found to have a non-negligible effect on such process.« less

Critical aspect ratio for tungsten fibers in copper-nickel matrix composites

NASA Technical Reports Server (NTRS)

Jech, R. W.

1975-01-01

Stress-rupture and tensile tests were conducted at 816 C (1500 F) to determine the effect of matrix composition on the minimum fiber length to diameter ratio (critical aspect ratio) below which fibers in a tungsten fiber/copper-nickel alloy matrix composite could not be stressed to their ultimate load carrying capability. This study was intended to simulate some of the conditions that might be encountered with materials combinations used in high-temperature composites. The critical aspect ratio for stress-rupture was found to be greater than for short-time tension, and it increased as the time to rupture increased. The increase was relatively slight, and calculated fiber lengths for long service appear to be well within practical size limits for effective reinforcement and ease of fabrication of potential gas turbine components.

Headspace versus direct immersion solid phase microextraction in complex matrixes: investigation of analyte behavior in multicomponent mixtures.

PubMed

Gionfriddo, Emanuela; Souza-Silva, Érica A; Pawliszyn, Janusz

2015-08-18

This work aims to investigate the behavior of analytes in complex mixtures and matrixes with the use of solid-phase microextraction (SPME). Various factors that influence analyte uptake such as coating chemistry, extraction mode, the physicochemical properties of analytes, and matrix complexity were considered. At first, an aqueous system containing analytes bearing different hydrophobicities, molecular weights, and chemical functionalities was investigated by using commercially available liquid and solid porous coatings. The differences in the mass transfer mechanisms resulted in a more pronounced occurrence of coating saturation in headspace mode. Contrariwise, direct immersion extraction minimizes the occurrence of artifacts related to coating saturation and provides enhanced extraction of polar compounds. In addition, matrix-compatible PDMS-modified solid coatings, characterized by a new morphology that avoids coating fouling, were compared to their nonmodified analogues. The obtained results indicate that PDMS-modified coatings reduce artifacts associated with coating saturation, even in headspace mode. This factor, coupled to their matrix compatibility, make the use of direct SPME very practical as a quantification approach and the best choice for metabolomics studies where wide coverage is intended. To further understand the influence on analyte uptake on a system where additional interactions occur due to matrix components, ex vivo and in vivo sampling conditions were simulated using a starch matrix model, with the aim of mimicking plant-derived materials. Our results corroborate the fact that matrix handling can affect analyte/matrix equilibria, with consequent release of high concentrations of previously bound hydrophobic compounds, potentially leading to coating saturation. Direct immersion SPME limited the occurrence of the artifacts, which confirms the suitability of SPME for in vivo applications. These findings shed light into the implementation of in vivo SPME strategies in quantitative metabolomics studies of complex plant-based systems.

Using multiple climate projections for assessing hydrological response to climate change in the Thukela River Basin, South Africa

NASA Astrophysics Data System (ADS)

Graham, L. Phil; Andersson, Lotta; Horan, Mark; Kunz, Richard; Lumsden, Trevor; Schulze, Roland; Warburton, Michele; Wilk, Julie; Yang, Wei

This study used climate change projections from different regional approaches to assess hydrological effects on the Thukela River Basin in KwaZulu-Natal, South Africa. Projecting impacts of future climate change onto hydrological systems can be undertaken in different ways and a variety of effects can be expected. Although simulation results from global climate models (GCMs) are typically used to project future climate, different outcomes from these projections may be obtained depending on the GCMs themselves and how they are applied, including different ways of downscaling from global to regional scales. Projections of climate change from different downscaling methods, different global climate models and different future emissions scenarios were used as input to simulations in a hydrological model to assess climate change impacts on hydrology. A total of 10 hydrological change simulations were made, resulting in a matrix of hydrological response results. This matrix included results from dynamically downscaled climate change projections from the same regional climate model (RCM) using an ensemble of three GCMs and three global emissions scenarios, and from statistically downscaled projections using results from five GCMs with the same emissions scenario. Although the matrix of results does not provide complete and consistent coverage of potential uncertainties from the different methods, some robust results were identified. In some regards, the results were in agreement and consistent for the different simulations. For others, particularly rainfall, the simulations showed divergence. For example, all of the statistically downscaled simulations showed an annual increase in precipitation and corresponding increase in river runoff, while the RCM downscaled simulations showed both increases and decreases in runoff. According to the two projections that best represent runoff for the observed climate, increased runoff would generally be expected for this basin in the future. Dealing with such variability in results is not atypical for assessing climate change impacts in Africa and practitioners are faced with how to interpret them. This work highlights the need for additional, well-coordinated regional climate downscaling for the region to further define the range of uncertainties involved.

A matrix solution for the simulation of magnetic fields with ideal current loops

NASA Technical Reports Server (NTRS)

Stankiewicz, N.

1979-01-01

A matrix formulation is presented for describing axisymmetric magnetic field data with ideal current loops. A computer program written in APL is used to invert the matrix and hence to solve for the coil strengths which are used to represent the field data. Examples are given of the coil representation for (1) measured magnetic data, (2) refocusing fields, and (3) PPM focusing fields.

Integrated Circuit For Simulation Of Neural Network

NASA Technical Reports Server (NTRS)

Thakoor, Anilkumar P.; Moopenn, Alexander W.; Khanna, Satish K.

1988-01-01

Ballast resistors deposited on top of circuit structure. Cascadable, programmable binary connection matrix fabricated in VLSI form as basic building block for assembly of like units into content-addressable electronic memory matrices operating somewhat like networks of neurons. Connections formed during storage of data, and data recalled from memory by prompting matrix with approximate or partly erroneous signals. Redundancy in pattern of connections causes matrix to respond with correct stored data.

Analysis of the release process of phenylpropanolamine hydrochloride from ethylcellulose matrix granules.

PubMed

Fukui, Atsuko; Fujii, Ryuta; Yonezawa, Yorinobu; Sunada, Hisakazu

2002-11-01

The release properties of phenylpropanolamine hydrochloride (PPA) from ethylcellulose (EC, ethylcellulose 10 cps (EC#10) and/or 100 cps (EC#100)) matrix granules prepared by the extrusion granulation method were examined. The release process could be divided into two parts, and was well analyzed by applying square-root time law and cube root law equations, respectively. The validity of the treatments was confirmed by the fitness of the simulation curve with the measured curve. At the initial stage, PPA was released from the gel layer of swollen EC in the matrix granules. At the second stage, the drug existing below the gel layer dissolved, and was released through the gel layer. Also, the time and release ratio at the connection point of the simulation curves was examined to determine the validity of the analysis. Comparing the release properties of PPA from the two types of EC matrix granules, EC#100 showed more effective sustained release than EC#10. On the other hand, changes in the release property of the EC#10 matrix granule were relatively more clear than that of the EC#100 matrix granule. Thus, it was supposed that EC#10 is more available for controlled and sustained release formulations than EC#100.

Thermal and mechanical behavior of metal matrix and ceramic matrix composites

NASA Technical Reports Server (NTRS)

Kennedy, John M. (Editor); Moeller, Helen H. (Editor); Johnson, W. S. (Editor)

1990-01-01

The present conference discusses local stresses in metal-matrix composites (MMCs) subjected to thermal and mechanical loads, the computational simulation of high-temperature MMCs' cyclic behavior, an analysis of a ceramic-matrix composite (CMC) flexure specimen, and a plasticity analysis of fibrous composite laminates under thermomechanical loads. Also discussed are a comparison of methods for determining the fiber-matrix interface frictional stresses of CMCs, the monotonic and cyclic behavior of an SiC/calcium aluminosilicate CMC, the mechanical and thermal properties of an SiC particle-reinforced Al alloy MMC, the temperature-dependent tensile and shear response of a graphite-reinforced 6061 Al-alloy MMC, the fiber/matrix interface bonding strength of MMCs, and fatigue crack growth in an Al2O3 short fiber-reinforced Al-2Mg matrix MMC.

Dynamics of VEGF matrix-retention in vascular network patterning

NASA Astrophysics Data System (ADS)

Köhn-Luque, A.; de Back, W.; Yamaguchi, Y.; Yoshimura, K.; Herrero, M. A.; Miura, T.

2013-12-01

Vascular endothelial growth factor (VEGF) is a central regulator of blood vessel morphogenesis, although its role in patterning of endothelial cells into vascular networks is not fully understood. It has been suggested that binding of soluble VEGF to extracellular matrix components causes spatially restricted cues that guide endothelial cells into network patterns. Yet, current evidence for such a mechanism remains indirect. In this study, we quantitatively analyse the dynamics of VEGF retention in a controlled in vitro situation of human umbilical vascular endothelial cells (HUVECs) in Matrigel. We show that fluorescent VEGF accumulates in pericellular areas and colocalizes with VEGF binding molecules. Analysis of fluorescence recovery after photobleaching reveals that binding/unbinding to matrix molecules dominates VEGF dynamics in the pericellular region. Computational simulations using our experimental measurements of kinetic parameters show that matrix retention of chemotactic signals can lead to the formation of reticular cellular networks on a realistic timescale. Taken together, these results show that VEGF binds to matrix molecules in proximity of HUVECs in Matrigel, and suggest that bound VEGF drives vascular network patterning.

Hydration, erosion, and release behavior of guar-based hydrophilic matrix tablets containing total alkaloids of Sophora alopecuroides.

PubMed

Zhao, Wenchang; Song, Lijun; Deng, Hongzhu; Yao, Hui

2009-05-01

It is a challenge to deliver water-soluble drug based on hydrophilic matrix to colon because of swelling and erosion of polysaccharides in contact with media. In our study, guar-based hydrophilic matrix tablets containing water-soluble total alkaloids of Sophora alopecuroides prepared by wet granulation technique were evaluated. A novel method was established to investigate the changes of swelling and volume for guar-based tablets in undynamic state, which generally showed a rapid swelling and volume change in the first 9 h, then the hydrated speed slowed down. On the other hand, the influence of different pH of the media on water uptake and erosion of various guar-based formulations in dynamic state indicated that the hydrated constants in simulated gastric fluid (SGF) was higher than that in SIF, which followed varied mechanism of water penetration by fitting Davidson and Peppas model. The extent of erosion was between 22.4 and 32.6% in SIF within 360 min. In vitro sophoridine release studies in successive different mimicking media showed that the guar matrix tablets released 13.5-25.6% of sophoridine in the first 6 h; therefore it was necessary to develop the bilayer matrix tablet by direct-compressing coating 100 mg guar granula on core tablet. The initial release of coated tablet was retarded and the bilayer matrix tablet was suitable for colon target.

Activity of matrix metalloproteinases during antimycobacterial therapy in mice with simulated tuberculous inflammation.

PubMed

Sumenkova, D V; Russkikh, G S; Poteryaeva, O N; Polyakov, L M; Panin, L E

2013-05-01

Matrix metalloproteinases are shown to be involved in the pathogenesis of tuberculosis inflammation. In the early stages of BCG-granuloma formation in mouse liver and lungs, the serum levels of matrix metalloproteinases 2 and 7 increased by 4.5 times and remained unchanged while the pathology developed. Antimycobacterial therapy with isoniazid reduced enzyme activity almost to the level of intact control. The decrease in activity of matrix metalloproteinases 2 and 7 that play the most prominent role in the development of destructive forms of tuberculosis is of great therapeutic importance.

Making molecular balloons in laser-induced explosive boiling of polymer solutions.

PubMed

Leveugle, Elodie; Sellinger, Aaron; Fitz-Gerald, James M; Zhigilei, Leonid V

2007-05-25

The effect of the dynamic molecular rearrangements leading to compositional segregation is revealed in coarse-grained molecular dynamics simulations of short pulse laser interaction with a polymer solution in a volatile matrix. An internal release of matrix vapor at the onset of the explosive boiling of the overheated liquid is capable of pushing polymer molecules to the outskirts of a transient bubble, forming a polymer-rich surface layer enclosing the volatile matrix material. The results explain unexpected "deflated balloon" structures observed in films deposited by the matrix-assisted pulsed laser evaporation technique.

Variational optimization algorithms for uniform matrix product states

NASA Astrophysics Data System (ADS)

Zauner-Stauber, V.; Vanderstraeten, L.; Fishman, M. T.; Verstraete, F.; Haegeman, J.

2018-01-01

We combine the density matrix renormalization group (DMRG) with matrix product state tangent space concepts to construct a variational algorithm for finding ground states of one-dimensional quantum lattices in the thermodynamic limit. A careful comparison of this variational uniform matrix product state algorithm (VUMPS) with infinite density matrix renormalization group (IDMRG) and with infinite time evolving block decimation (ITEBD) reveals substantial gains in convergence speed and precision. We also demonstrate that VUMPS works very efficiently for Hamiltonians with long-range interactions and also for the simulation of two-dimensional models on infinite cylinders. The new algorithm can be conveniently implemented as an extension of an already existing DMRG implementation.

DISCRETE EVENT SIMULATION OF OPTICAL SWITCH MATRIX PERFORMANCE IN COMPUTER NETWORKS

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

Imam, Neena; Poole, Stephen W

2013-01-01

In this paper, we present application of a Discrete Event Simulator (DES) for performance modeling of optical switching devices in computer networks. Network simulators are valuable tools in situations where one cannot investigate the system directly. This situation may arise if the system under study does not exist yet or the cost of studying the system directly is prohibitive. Most available network simulators are based on the paradigm of discrete-event-based simulation. As computer networks become increasingly larger and more complex, sophisticated DES tool chains have become available for both commercial and academic research. Some well-known simulators are NS2, NS3, OPNET,more » and OMNEST. For this research, we have applied OMNEST for the purpose of simulating multi-wavelength performance of optical switch matrices in computer interconnection networks. Our results suggest that the application of DES to computer interconnection networks provides valuable insight in device performance and aids in topology and system optimization.« less

Stochastic simulation of human pulmonary blood flow and transit time frequency distribution based on anatomic and elasticity data.

PubMed

Huang, Wei; Shi, Jun; Yen, R T

2012-12-01

The objective of our study was to develop a computing program for computing the transit time frequency distributions of red blood cell in human pulmonary circulation, based on our anatomic and elasticity data of blood vessels in human lung. A stochastic simulation model was introduced to simulate blood flow in human pulmonary circulation. In the stochastic simulation model, the connectivity data of pulmonary blood vessels in human lung was converted into a probability matrix. Based on this model, the transit time of red blood cell in human pulmonary circulation and the output blood pressure were studied. Additionally, the stochastic simulation model can be used to predict the changes of blood flow in human pulmonary circulation with the advantage of the lower computing cost and the higher flexibility. In conclusion, a stochastic simulation approach was introduced to simulate the blood flow in the hierarchical structure of a pulmonary circulation system, and to calculate the transit time distributions and the blood pressure outputs.

Multiscale fracture network characterization and impact on flow: A case study on the Latemar carbonate platform

NASA Astrophysics Data System (ADS)

Hardebol, N. J.; Maier, C.; Nick, H.; Geiger, S.; Bertotti, G.; Boro, H.

2015-12-01

A fracture network arrangement is quantified across an isolated carbonate platform from outcrop and aerial imagery to address its impact on fluid flow. The network is described in terms of fracture density, orientation, and length distribution parameters. Of particular interest is the role of fracture cross connections and abutments on the effective permeability. Hence, the flow simulations explicitly account for network topology by adopting Discrete-Fracture-and-Matrix description. The interior of the Latemar carbonate platform (Dolomites, Italy) is taken as outcrop analogue for subsurface reservoirs of isolated carbonate build-ups that exhibit a fracture-dominated permeability. New is our dual strategy to describe the fracture network both as deterministic- and stochastic-based inputs for flow simulations. The fracture geometries are captured explicitly and form a multiscale data set by integration of interpretations from outcrops, airborne imagery, and lidar. The deterministic network descriptions form the basis for descriptive rules that are diagnostic of the complex natural fracture arrangement. The fracture networks exhibit a variable degree of multitier hierarchies with smaller-sized fractures abutting against larger fractures under both right and oblique angles. The influence of network topology on connectivity is quantified using Discrete-Fracture-Single phase fluid flow simulations. The simulation results show that the effective permeability for the fracture and matrix ensemble can be 50 to 400 times higher than the matrix permeability of 1.0 · 10-14 m2. The permeability enhancement is strongly controlled by the connectivity of the fracture network. Therefore, the degree of intersecting and abutting fractures should be captured from outcrops with accuracy to be of value as analogue.

A covariance correction that accounts for correlation estimation to improve finite-sample inference with generalized estimating equations: A study on its applicability with structured correlation matrices

PubMed Central

Westgate, Philip M.

2016-01-01

When generalized estimating equations (GEE) incorporate an unstructured working correlation matrix, the variances of regression parameter estimates can inflate due to the estimation of the correlation parameters. In previous work, an approximation for this inflation that results in a corrected version of the sandwich formula for the covariance matrix of regression parameter estimates was derived. Use of this correction for correlation structure selection also reduces the over-selection of the unstructured working correlation matrix. In this manuscript, we conduct a simulation study to demonstrate that an increase in variances of regression parameter estimates can occur when GEE incorporates structured working correlation matrices as well. Correspondingly, we show the ability of the corrected version of the sandwich formula to improve the validity of inference and correlation structure selection. We also study the relative influences of two popular corrections to a different source of bias in the empirical sandwich covariance estimator. PMID:27818539

A covariance correction that accounts for correlation estimation to improve finite-sample inference with generalized estimating equations: A study on its applicability with structured correlation matrices.

PubMed

Westgate, Philip M

2016-01-01

When generalized estimating equations (GEE) incorporate an unstructured working correlation matrix, the variances of regression parameter estimates can inflate due to the estimation of the correlation parameters. In previous work, an approximation for this inflation that results in a corrected version of the sandwich formula for the covariance matrix of regression parameter estimates was derived. Use of this correction for correlation structure selection also reduces the over-selection of the unstructured working correlation matrix. In this manuscript, we conduct a simulation study to demonstrate that an increase in variances of regression parameter estimates can occur when GEE incorporates structured working correlation matrices as well. Correspondingly, we show the ability of the corrected version of the sandwich formula to improve the validity of inference and correlation structure selection. We also study the relative influences of two popular corrections to a different source of bias in the empirical sandwich covariance estimator.

Observer-Based Discrete-Time Nonnegative Edge Synchronization of Networked Systems.

PubMed

Su, Housheng; Wu, Han; Chen, Xia

2017-10-01

This paper studies the multi-input and multi-output discrete-time nonnegative edge synchronization of networked systems based on neighbors' output information. The communication relationship among the edges of networked systems is modeled by well-known line graph. Two observer-based edge synchronization algorithms are designed, for which some necessary and sufficient synchronization conditions are derived. Moreover, some computable sufficient synchronization conditions are obtained, in which the feedback matrix and the observer matrix are computed by solving the linear programming problems. We finally design several simulation examples to demonstrate the validity of the given nonnegative edge synchronization algorithms.

Design and experimental verification for optical module of optical vector-matrix multiplier.

PubMed

Zhu, Weiwei; Zhang, Lei; Lu, Yangyang; Zhou, Ping; Yang, Lin

2013-06-20

Optical computing is a new method to implement signal processing functions. The multiplication between a vector and a matrix is an important arithmetic algorithm in the signal processing domain. The optical vector-matrix multiplier (OVMM) is an optoelectronic system to carry out this operation, which consists of an electronic module and an optical module. In this paper, we propose an optical module for OVMM. To eliminate the cross talk and make full use of the optical elements, an elaborately designed structure that involves spherical lenses and cylindrical lenses is utilized in this optical system. The optical design software package ZEMAX is used to optimize the parameters and simulate the whole system. Finally, experimental data is obtained through experiments to evaluate the overall performance of the system. The results of both simulation and experiment indicate that the system constructed can implement the multiplication between a matrix with dimensions of 16 by 16 and a vector with a dimension of 16 successfully.

Compact Feed Circuit with Quarter Wavelength Transmission Line Matrix Controlling Beams in Three Directions Including Boresight

NASA Astrophysics Data System (ADS)

Tsuji, Masatoshi

A compact feed circuit with a λ/4 transmission line matrix circuit for use in array antennas to control beams in three directions, including boresight, is presented. The feed circuit antenna is composed of five switches and λ/4 transmission lines, and the feeding matrix circuit yields phase differences of ±90° and 0°. The feed circuit can obtain a reliable output signal, as there is only a small degree of deviation of output signal with variations in the line width. The feed circuit is simulated, fabricated, and evaluated for ISM band, and the measured characteristics agree well with the results of the simulation. The size of feed circuit is 45 (H) × 48 (W) × 3 (T) mm.

Numerical Simulations of As-Extruded Mg Matrix Composites Interpenetrated by Metal Reinforcement

NASA Astrophysics Data System (ADS)

Y Wang, H.; Wang, S. R.; Yang, X. F.; Li, P.

2017-12-01

The interpenetrating magnesium composites reinforced by three-dimensional braided stainless steel wire reinforcement were fabricated and investigated. The extrusion processes of the composites in different conditions were carried out and simulated by finite element method using the DEFORM-3D software. The results show that the matrix and reinforcement of the composites form a good interfacial bonding and the grains were refined by extrusion and the influence of reinforcement, which are in accordance with the enhanced strength and degraded plasticity. The combined quality between the matrix and reinforcement can be strengthened in extrusion chamber where occurred large strain and suffered intense stress, and the effective stress of the material increases continuously with the increase in extrusion ratio and the decrease in extrusion speed until it reaches a stable value.

Making an Ethical Decision: A Utilitarian Strategy.

ERIC Educational Resources Information Center

Price, Sandra J.

1992-01-01

By identifying and weighing the effects of an act on each constituency, a matrix based on John Stuart Mill's theories of utilitarianism illuminates and helps resolve complex ethical dilemmas. Application of the approach is illustrated with a simulated case study concerning the issue of reputation in a small private college. (Author/MSE)

Reconstruction of 2D PET data with Monte Carlo generated system matrix for generalized natural pixels

NASA Astrophysics Data System (ADS)

Vandenberghe, Stefaan; Staelens, Steven; Byrne, Charles L.; Soares, Edward J.; Lemahieu, Ignace; Glick, Stephen J.

2006-06-01

In discrete detector PET, natural pixels are image basis functions calculated from the response of detector pairs. By using reconstruction with natural pixel basis functions, the discretization of the object into a predefined grid can be avoided. Here, we propose to use generalized natural pixel reconstruction. Using this approach, the basis functions are not the detector sensitivity functions as in the natural pixel case but uniform parallel strips. The backprojection of the strip coefficients results in the reconstructed image. This paper proposes an easy and efficient way to generate the matrix M directly by Monte Carlo simulation. Elements of the generalized natural pixel system matrix are formed by calculating the intersection of a parallel strip with the detector sensitivity function. These generalized natural pixels are easier to use than conventional natural pixels because the final step from solution to a square pixel representation is done by simple backprojection. Due to rotational symmetry in the PET scanner, the matrix M is block circulant and only the first blockrow needs to be stored. Data were generated using a fast Monte Carlo simulator using ray tracing. The proposed method was compared to a listmode MLEM algorithm, which used ray tracing for doing forward and backprojection. Comparison of the algorithms with different phantoms showed that an improved resolution can be obtained using generalized natural pixel reconstruction with accurate system modelling. In addition, it was noted that for the same resolution a lower noise level is present in this reconstruction. A numerical observer study showed the proposed method exhibited increased performance as compared to a standard listmode EM algorithm. In another study, more realistic data were generated using the GATE Monte Carlo simulator. For these data, a more uniform contrast recovery and a better contrast-to-noise performance were observed. It was observed that major improvements in contrast recovery were obtained with MLEM when the correct system matrix was used instead of simple ray tracing. The correct modelling was the major cause of improved contrast for the same background noise. Less important factors were the choice of the algorithm (MLEM performed better than ART) and the basis functions (generalized natural pixels gave better results than pixels).

Study of the effects of heat-treatment of hydroxyapatite synthesized in gelatin matrix

NASA Astrophysics Data System (ADS)

Zaits, A. V.; Golovanova, O. A.; Kuimova, M. V.

2017-01-01

In the study, the isothermal thermogravimetric analysis (TGA) of hydroxyapatite synthesized in gelatin matrix (HAG) has been performed. 3 wt.% HAG samples were synthesized from the solution simulating the human extracellular fluid (SBF). X-ray diffraction and IR spectroscopy were used to determine the composition. During the experiment, increase in the calcination temperature up to 200°C-800°C was found to cause weight loss. The study of phase composition revealed that heat treatment does not affect the phase composition of the solid phase, which is composed of hydroxylapatite (HA). The prepared HAG (3 wt.% gelatin) samples are shown to have low thermal stability; the degradation of the samples occurs at 400° C.

Study of the effects of heat-treatment of hydroxyapatite synthesized in gelatin matrix

NASA Astrophysics Data System (ADS)

Zaits, A. V.; Golovanova, O. A.; Kuimova, M. V.

2017-01-01

In the study, the isothermal thermogravimetric analysis (TGA) of hydroxyapatite synthesized in gelatin matrix (HAG) has been performed. 3 wt.% HAG samples were synthesized from the solution simulating the human extracellular fluid (SBF). X-ray diffraction and IR spectroscopy were used to determine the composition. During the experiment, increase in the calcination temperature up to 200°C-800°C was found to cause weight loss. The study of phase composition revealed that heat treatment does not affect the phase composition of the solid phase, which is composed of hydroxylapatite (HA). The prepared HAG (3 wt.% gelatin) samples are shown to have low thermal stability; the degradation of the samples occurs at 400°C.

Molecular Dynamics Simulations of Carbon Nanotubes in Water

NASA Technical Reports Server (NTRS)

Walther, J. H.; Jaffe, R.; Halicioglu, T.; Koumoutsakos, P.

2000-01-01

We study the hydrophobic/hydrophilic behavior of carbon nanotubes using molecular dynamics simulations. The energetics of the carbon-water interface are mainly dispersive but in the present study augmented with a carbon quadrupole term acting on the charge sites of the water. The simulations indicate that this contribution is negligible in terms of modifying the structural properties of water at the interface. Simulations of two carbon nanotubes in water display a wetting and drying of the interface between the nanotubes depending on their initial spacing. Thus, initial tube spacings of 7 and 8 A resulted in a drying of the interface whereas spacing of > 9 A remain wet during the course of the simulation. Finally, we present a novel particle-particle-particle-mesh algorithm for long range potentials which allows for general (curvilinear) meshes and "black-box" fast solvers by adopting an influence matrix technique.

A reaction-transport model for calcite precipitation and evaluation of infiltration fluxes in unsaturated fractured rock.

PubMed

Xu, Tianfu; Sonnenthal, Eric; Bodvarsson, Gudmundur

2003-06-01

The percolation flux in the unsaturated zone (UZ) is an important parameter addressed in site characterization and flow and transport modeling of the potential nuclear-waste repository at Yucca Mountain, NV, USA. The US Geological Survey (USGS) has documented hydrogenic calcite abundances in fractures and lithophysal cavities at Yucca Mountain to provide constraints on percolation fluxes in the UZ. The purpose of this study was to investigate the relationship between percolation flux and measured calcite abundances using reactive transport modeling. Our model considers the following essential factors affecting calcite precipitation: (1) infiltration, (2) the ambient geothermal gradient, (3) gaseous CO(2) diffusive transport and partitioning in liquid and gas phases, (4) fracture-matrix interaction for water flow and chemical constituents, and (5) water-rock interaction. Over a bounding range of 2-20 mm/year infiltration rate, the simulated calcite distributions capture the trend in calcite abundances measured in a deep borehole (WT-24) by the USGS. The calcite is found predominantly in fractures in the welded tuffs, which is also captured by the model simulations. Simulations showed that from about 2 to 6 mm/year, the amount of calcite precipitated in the welded Topopah Spring tuff is sensitive to the infiltration rate. This dependence decreases at higher infiltration rates owing to a modification of the geothermal gradient from the increased percolation flux. The model also confirms the conceptual model for higher percolation fluxes in the fractures compared to the matrix in the welded units, and the significant contribution of Ca from water-rock interaction. This study indicates that reactive transport modeling of calcite deposition can yield important constraints on the unsaturated zone infiltration-percolation flux and provide useful insight into processes such as fracture-matrix interaction as well as conditions and parameters controlling calcite deposition.

LES-based filter-matrix lattice Boltzmann model for simulating fully developed turbulent channel flow

NASA Astrophysics Data System (ADS)

Zhuo, Congshan; Zhong, Chengwen

2016-11-01

In this paper, a three-dimensional filter-matrix lattice Boltzmann (FMLB) model based on large eddy simulation (LES) was verified for simulating wall-bounded turbulent flows. The Vreman subgrid-scale model was employed in the present FMLB-LES framework, which had been proved to be capable of predicting turbulent near-wall region accurately. The fully developed turbulent channel flows were performed at a friction Reynolds number Reτ of 180. The turbulence statistics computed from the present FMLB-LES simulations, including mean stream velocity profile, Reynolds stress profile and root-mean-square velocity fluctuations greed well with the LES results of multiple-relaxation-time (MRT) LB model, and some discrepancies in comparison with those direct numerical simulation (DNS) data of Kim et al. was also observed due to the relatively low grid resolution. Moreover, to investigate the influence of grid resolution on the present LES simulation, a DNS simulation on a finer gird was also implemented by present FMLB-D3Q19 model. Comparisons of detailed computed various turbulence statistics with available benchmark data of DNS showed quite well agreement.

Research and implementation of simulation for TDICCD remote sensing in vibration of optical axis

NASA Astrophysics Data System (ADS)

Liu, Zhi-hong; Kang, Xiao-jun; Lin, Zhe; Song, Li

2013-12-01

During the exposure time, the charge transfer speed in the push-broom direction and the line-by-lines canning speed of the sensor are required to match each other strictly for a space-borne TDICCD push-broom camera. However, as attitude disturbance of satellite and vibration of camera are inevitable, it is impossible to eliminate the speed mismatch, which will make the signal of different targets overlay each other and result in a decline of image resolution. The effects of velocity mismatch will be visually observed and analyzed by simulating the degradation of image quality caused by the vibration of the optical axis, and it is significant for the evaluation of image quality and design of the image restoration algorithm. How to give a model in time domain and space domain during the imaging time is the problem needed to be solved firstly. As vibration information for simulation is usually given by a continuous curve, the pixels of original image matrix and sensor matrix are discrete, as a result, they cannot always match each other well. The effect of simulation will also be influenced by the discrete sampling in integration time. In conclusion, it is quite significant for improving simulation accuracy and efficiency to give an appropriate discrete modeling and simulation method. The paper analyses discretization schemes in time domain and space domain and presents a method to simulate the quality of image of the optical system in the vibration of the line of sight, which is based on the principle of TDICCD sensor. The gray value of pixels in sensor matrix is obtained by a weighted arithmetic, which solves the problem of pixels dismatch. The result which compared with the experiment of hardware test indicate that this simulation system performances well in accuracy and reliability.

The Influence of Preferential Flow on Pressure Propagation and Landslide Triggering of the Rocca Pitigliana Landslide

NASA Astrophysics Data System (ADS)

Shao, W.; Bogaard, T.; Bakker, M.; Berti, M.; Savenije, H. H. G.

2016-12-01

The fast pore water pressure response to rain events is an important triggering factor for slope instability. The fast pressure response may be caused by preferential flow that bypasses the soil matrix. Currently, most of the hydro-mechanical models simulate pore water pressure using a single-permeability model, which cannot quantify the effects of preferential flow on pressure propagation and landslide triggering. Previous studies showed that a model based on the linear-diffusion equation can simulate the fast pressure propagation in near-saturated landslides such as the Rocca Pitigliana landslide. In such a model, the diffusion coefficient depends on the degree of saturation, which makes it difficult to use the model for predictions. In this study, the influence of preferential flow on pressure propagation and slope stability is investigated with a 1D dual-permeability model coupled with an infinite-slope stability approach. The dual-permeability model uses two modified Darcy-Richards equations to simultaneously simulate the matrix flow and preferential flow in hillslopes. The simulated pressure head is used in an infinite-slope stability analysis to identify the influence of preferential flow on the fast pressure response and landslide triggering. The dual-permeability model simulates the height and arrival of the pressure peak reasonably well. Performance of the dual-permeability model is as good as or better than the linear-diffusion model even though the dual-permeability model is calibrated for two single pulse rain events only, while the linear-diffusion model is calibrated for each rain event separately.

Void initiation from interfacial debonding of spherical silicon particles inside a silicon-copper nanocomposite: a molecular dynamics study

NASA Astrophysics Data System (ADS)

Cui, Yi; Chen, Zengtao

2017-02-01

Silicon particles with diameters from 1.9 nm to 30 nm are embedded in a face-centered-cubic copper matrix to form nanocomposite specimens for simulation. The interfacial debonding of silicon particles from the copper matrix and the subsequent growth of nucleated voids are studied via molecular dynamics (MD). The MD results are examined from several different perspectives. The overall mechanical performance is monitored by the average stress-strain response and the accumulated porosity. The ‘relatively farthest-traveled’ atoms are identified to characterize the onset of interfacial debonding. The relative displacement field is plotted to illustrate both subsequent interfacial debonding and the growth of a nucleated void facilitated by a dislocation network. Our results indicate that the initiation of interfacial debonding is due to the accumulated surface stress if the matrix is initially dislocation-free. However, pre-existing dislocations can make a considerable difference. In either case, the dislocation emission also contributes to the subsequent debonding process. As for the size effect, the debonding of relatively larger particles causes a drop in the stress-strain curve. The volume fraction of second-phase particles is found to be more influential than the size of the simulation box on the onset of interfacial debonding. The volume fraction of second-phase particles also affects the shape of the nucleated void and, therefore, influences the stress response of the composite.

Utilization of the Generalized Method of Cells to Analyze the Deformation Response of Laminated Ceramic Matrix Composites

NASA Technical Reports Server (NTRS)

Goldberg, Robert K.

2012-01-01

In order to practically utilize ceramic matrix composites in aircraft engine components, robust analysis tools are required that can simulate the material response in a computationally efficient manner. The MAC/GMC software developed at NASA Glenn Research Center, based on the Generalized Method of Cells micromechanics method, has the potential to meet this need. Utilizing MAC/GMC, the effective stiffness properties, proportional limit stress and ultimate strength can be predicted based on the properties and response of the individual constituents. In this paper, the effective stiffness and strength properties for a representative laminated ceramic matrix composite with a large diameter fiber are predicted for a variety of fiber orientation angles and laminate orientations. As part of the analytical study, methods to determine the in-situ stiffness and strength properties of the constituents required to appropriately simulate the effective composite response are developed. The stiffness properties of the representative composite have been adequately predicted for all of the fiber orientations and laminate configurations examined in this study. The proportional limit stresses and strains and ultimate stresses and strains were predicted with varying levels of accuracy, depending on the laminate orientation. However, for the cases where the predictions did not have the desired level of accuracy, the specific issues related to the micromechanics theory were identified which could lead to difficulties that were encountered that could be addressed in future work.

A robust method of computing finite difference coefficients based on Vandermonde matrix

NASA Astrophysics Data System (ADS)

Zhang, Yijie; Gao, Jinghuai; Peng, Jigen; Han, Weimin

2018-05-01

When the finite difference (FD) method is employed to simulate the wave propagation, high-order FD method is preferred in order to achieve better accuracy. However, if the order of FD scheme is high enough, the coefficient matrix of the formula for calculating finite difference coefficients is close to be singular. In this case, when the FD coefficients are computed by matrix inverse operator of MATLAB, inaccuracy can be produced. In order to overcome this problem, we have suggested an algorithm based on Vandermonde matrix in this paper. After specified mathematical transformation, the coefficient matrix is transformed into a Vandermonde matrix. Then the FD coefficients of high-order FD method can be computed by the algorithm of Vandermonde matrix, which prevents the inverse of the singular matrix. The dispersion analysis and numerical results of a homogeneous elastic model and a geophysical model of oil and gas reservoir demonstrate that the algorithm based on Vandermonde matrix has better accuracy compared with matrix inverse operator of MATLAB.

Parallel Performance of Linear Solvers and Preconditioners

DTIC Science & Technology

2014-01-01

are produced by a discrete dislocation dynamics ( DDD ) simulation and change with each timestep of the DDD simulation as the dislocation structure...evolves. However, the coefficient—or stiffness matrix— remains constant during the DDD simulation and some expensive matrix factorizations only occur once...discrete dislocation dynamics ( DDD ) simulations. This can be achieved by coupling a DDD simulator for bulk material (Arsenlis et al., 2007) to a

Distance descending ordering method: An O(n) algorithm for inverting the mass matrix in simulation of macromolecules with long branches

NASA Astrophysics Data System (ADS)

Xu, Xiankun; Li, Peiwen

2017-11-01

Fixman's work in 1974 and the follow-up studies have developed a method that can factorize the inverse of mass matrix into an arithmetic combination of three sparse matrices-one of them is positive definite and needs to be further factorized by using the Cholesky decomposition or similar methods. When the molecule subjected to study is of serial chain structure, this method can achieve O (n) time complexity. However, for molecules with long branches, Cholesky decomposition about the corresponding positive definite matrix will introduce massive fill-in due to its nonzero structure. Although there are several methods can be used to reduce the number of fill-in, none of them could strictly guarantee for zero fill-in for all molecules according to our test, and thus cannot obtain O (n) time complexity by using these traditional methods. In this paper we present a new method that can guarantee for no fill-in in doing the Cholesky decomposition, which was developed based on the correlations between the mass matrix and the geometrical structure of molecules. As a result, the inverting of mass matrix will remain the O (n) time complexity, no matter the molecule structure has long branches or not.

Stress Chaperone GRP-78 Functions in Mineralized Matrix Formation*

PubMed Central

Ravindran, Sriram; Gao, Qi; Ramachandran, Amsaveni; Blond, Sylvie; Predescu, Sanda A.; George, Anne

2011-01-01

Mineralized matrix formation is a well orchestrated event requiring several players. Glucose-regulated protein-78 (GRP-78) is an endoplasmic reticulum chaperone protein that has been implicated in functional roles ranging from involvement in cancer biology to serving as a receptor for viruses. In the present study we explored the role of GRP-78 in mineralized matrix formation. Differential expression of GRP-78 mRNA and protein was observed upon in vitro differentiation of primary mouse calvarial cells. An interesting observation was that GRP-78 was identified in the secretome of these cells and in the bone matrix, suggesting an extracellular function during matrix formation. In vitro nucleation experiments under physiological concentrations of calcium and phosphate ions indicated that GRP-78 can induce the formation of calcium phosphate polymorphs by itself, when bound to immobilized type I collagen and on demineralized collagen wafers. We provide evidence that GRP-78 can bind to DMP1 and type I collagen independent of each other in a simulated extracellular environment. Furthermore, we demonstrate the cell surface localization of GRP-78 and provide evidence that it functions as a receptor for DMP1 endocytosis in pre-osteoblasts and primary calvarial cells. Overall, this study represents a paradigm shift in the biological function of GRP-78. PMID:21239500

Porosity Gradient Development Around Karst Features due to Tidal Pumping in Eastern Yucatan Peninsula

NASA Astrophysics Data System (ADS)

Maqueda, A.; Renard, P.

2016-12-01

Water exchange between karst features and the porous matrix around them has been observed in karst aquifers by previous research. The exchange is driven by hydraulic head gradients caused by stormwater runoff or sea tides and may cause mineral dissolution. The authors of this work proposed a conceptual model of porosity development under tidal variations of hydraulic head is proposed. Simulations of reactive transport and porosity evolution were conducted to explore the porosity gradient development around a karst feature. Simulations account for petrophysical properties of porous media and groundwater geochemical characteristics. Data used in simulations corresponds to an eogenetic karst aquifer found on the eastern coast of Yucatan Peninsula in Mexico. Simulations include both analytical and numerical solutions of porosity increase caused by mineral dissolution. The estimated rate of porosity development and associated wall retreat (3-30 cm/100 yr) are large enough to develop karst cavities on time periods relevant to karst formation in the study area (10K yr). The analytical solution could be used to assess porosity increase in rock samples and can be also applied to model slow reactions in porous media under flow driven by sinusoidal hydraulic boundary conditions. The results show a possible alternative mechanism of karst cavity development in a high conductive limestone rock matrix aquifer.

A reappraisal of drug release laws using Monte Carlo simulations: the prevalence of the Weibull function.

PubMed

Kosmidis, Kosmas; Argyrakis, Panos; Macheras, Panos

2003-07-01

To verify the Higuchi law and study the drug release from cylindrical and spherical matrices by means of Monte Carlo computer simulation. A one-dimensional matrix, based on the theoretical assumptions of the derivation of the Higuchi law, was simulated and its time evolution was monitored. Cylindrical and spherical three-dimensional lattices were simulated with sites at the boundary of the lattice having been denoted as leak sites. Particles were allowed to move inside it using the random walk model. Excluded volume interactions between the particles was assumed. We have monitored the system time evolution for different lattice sizes and different initial particle concentrations. The Higuchi law was verified using the Monte Carlo technique in a one-dimensional lattice. It was found that Fickian drug release from cylindrical matrices can be approximated nicely with the Weibull function. A simple linear relation between the Weibull function parameters and the specific surface of the system was found. Drug release from a matrix, as a result of a diffusion process assuming excluded volume interactions between the drug molecules, can be described using a Weibull function. This model, although approximate and semiempirical, has the benefit of providing a simple physical connection between the model parameters and the system geometry, which was something missing from other semiempirical models.

Dynamic simulation of concentrated macromolecular solutions with screened long-range hydrodynamic interactions: Algorithm and limitations

PubMed Central

Ando, Tadashi; Chow, Edmond; Skolnick, Jeffrey

2013-01-01

Hydrodynamic interactions exert a critical effect on the dynamics of macromolecules. As the concentration of macromolecules increases, by analogy to the behavior of semidilute polymer solutions or the flow in porous media, one might expect hydrodynamic screening to occur. Hydrodynamic screening would have implications both for the understanding of macromolecular dynamics as well as practical implications for the simulation of concentrated macromolecular solutions, e.g., in cells. Stokesian dynamics (SD) is one of the most accurate methods for simulating the motions of N particles suspended in a viscous fluid at low Reynolds number, in that it considers both far-field and near-field hydrodynamic interactions. This algorithm traditionally involves an O(N3) operation to compute Brownian forces at each time step, although asymptotically faster but more complex SD methods are now available. Motivated by the idea of hydrodynamic screening, the far-field part of the hydrodynamic matrix in SD may be approximated by a diagonal matrix, which is equivalent to assuming that long range hydrodynamic interactions are completely screened. This approximation allows sparse matrix methods to be used, which can reduce the apparent computational scaling to O(N). Previously there were several simulation studies using this approximation for monodisperse suspensions. Here, we employ newly designed preconditioned iterative methods for both the computation of Brownian forces and the solution of linear systems, and consider the validity of this approximation in polydisperse suspensions. We evaluate the accuracy of the diagonal approximation method using an intracellular-like suspension. The diffusivities of particles obtained with this approximation are close to those with the original method. However, this approximation underestimates intermolecular correlated motions, which is a trade-off between accuracy and computing efficiency. The new method makes it possible to perform large-scale and long-time simulation with an approximate accounting of hydrodynamic interactions. PMID:24089734

A Method of Q-Matrix Validation for the Linear Logistic Test Model

PubMed Central

Baghaei, Purya; Hohensinn, Christine

2017-01-01

The linear logistic test model (LLTM) is a well-recognized psychometric model for examining the components of difficulty in cognitive tests and validating construct theories. The plausibility of the construct model, summarized in a matrix of weights, known as the Q-matrix or weight matrix, is tested by (1) comparing the fit of LLTM with the fit of the Rasch model (RM) using the likelihood ratio (LR) test and (2) by examining the correlation between the Rasch model item parameters and LLTM reconstructed item parameters. The problem with the LR test is that it is almost always significant and, consequently, LLTM is rejected. The drawback of examining the correlation coefficient is that there is no cut-off value or lower bound for the magnitude of the correlation coefficient. In this article we suggest a simulation method to set a minimum benchmark for the correlation between item parameters from the Rasch model and those reconstructed by the LLTM. If the cognitive model is valid then the correlation coefficient between the RM-based item parameters and the LLTM-reconstructed item parameters derived from the theoretical weight matrix should be greater than those derived from the simulated matrices. PMID:28611721

A Comparative Study of Collagen Matrix Density Effect on Endothelial Sprout Formation Using Experimental and Computational Approaches.

PubMed

Shamloo, Amir; Mohammadaliha, Negar; Heilshorn, Sarah C; Bauer, Amy L

2016-04-01

A thorough understanding of determining factors in angiogenesis is a necessary step to control the development of new blood vessels. Extracellular matrix density is known to have a significant influence on cellular behaviors and consequently can regulate vessel formation. The utilization of experimental platforms in combination with numerical models can be a powerful method to explore the mechanisms of new capillary sprout formation. In this study, using an integrative method, the interplay between the matrix density and angiogenesis was investigated. Owing the fact that the extracellular matrix density is a global parameter that can affect other parameters such as pore size, stiffness, cell-matrix adhesion and cross-linking, deeper understanding of the most important biomechanical or biochemical properties of the ECM causing changes in sprout morphogenesis is crucial. Here, we implemented both computational and experimental methods to analyze the mechanisms responsible for the influence of ECM density on the sprout formation that is difficult to be investigated comprehensively using each of these single methods. For this purpose, we first utilized an innovative approach to quantify the correspondence of the simulated collagen fibril density to the collagen density in the experimental part. Comparing the results of the experimental study and computational model led to some considerable achievements. First, we verified the results of the computational model using the experimental results. Then, we reported parameters such as the ratio of proliferating cells to migrating cells that was difficult to obtain from experimental study. Finally, this integrative system led to gain an understanding of the possible mechanisms responsible for the effect of ECM density on angiogenesis. The results showed that stable and long sprouts were observed at an intermediate collagen matrix density of 1.2 and 1.9 mg/ml due to a balance between the number of migrating and proliferating cells. As a result of weaker connections between the cells and matrix, a lower collagen matrix density (0.7 mg/ml) led to unstable and broken sprouts. However, higher matrix density (2.7 mg/ml) suppressed sprout formation due to the high level of matrix entanglement, which inhibited cell migration. This study also showed that extracellular matrix density can influence sprout branching. Our experimental results support this finding.

Effect of Interfacial Bonding on Interphase Properties in SiO2/Epoxy Nanocomposite: A Molecular Dynamics Simulation Study.

PubMed

Wang, Zhikun; Lv, Qiang; Chen, Shenghui; Li, Chunling; Sun, Shuangqing; Hu, Songqing

2016-03-23

Atomistic molecular dynamics simulations have been performed to explore the effect of interfacial bonding on the interphase properties of a nanocomposite system that consists of a silica nanoparticle and the highly cross-linked epoxy matrix. For the structural properties, results show that interfacial covalent bonding can broaden the interphase region by increasing the radial effect range of fluctuated mass density and oriented chains, as well as strengthen the interphase region by improving the thermal stability of interfacial van der Waals excluded volume and reducing the proportion of cis conformers of epoxy segments. The improved thermal stability of the interphase region in the covalently bonded model results in an increase of ∼21 K in the glass transition temperature (Tg) compared to that of the pure epoxy. It is also found that interfacial covalent bonding mainly restricts the volume thermal expansion of the model at temperatures near or larger than Tg. Furthermore, investigations from mean-square displacement and fraction of immobile atoms point out that interfacial covalent and noncovalent bonding induces lower and higher mobility of interphase atoms than that of the pure epoxy, respectively. The obtained critical interfacial bonding ratio when the interphase and matrix atoms have the same mobility is 5.8%. These results demonstrate that the glass transitions of the interphase and matrix will be asynchronous when the interfacial bonding ratio is not 5.8%. Specifically, the interphase region will trigger the glass transition of the matrix when the ratio is larger than 5.8%, whereas it restrains the glass transition of the matrix when the ratio is smaller than 5.8%.

Finite Element Model for Failure Study of Two-Dimensional Triaxially Braided Composite

NASA Technical Reports Server (NTRS)

Li, Xuetao; Binienda, Wieslaw K.; Goldberg, Robert K.

2010-01-01

A new three-dimensional finite element model of two-dimensional triaxially braided composites is presented in this paper. This meso-scale modeling technique is used to examine and predict the deformation and damage observed in tests of straight sided specimens. A unit cell based approach is used to take into account the braiding architecture as well as the mechanical properties of the fiber tows, the matrix and the fiber tow-matrix interface. A 0 deg / plus or minus 60 deg. braiding configuration has been investigated by conducting static finite element analyses. Failure initiation and progressive degradation has been simulated in the fiber tows by use of the Hashin failure criteria and a damage evolution law. The fiber tow-matrix interface was modeled by using a cohesive zone approach to capture any fiber-matrix debonding. By comparing the analytical results to those obtained experimentally, the applicability of the developed model was assessed and the failure process was investigated.

High-Energy Anomaly in the Angle-Resolved Photoemission Spectra of Nd2-xCexCuO4: Evidence for a Matrix Element Effect

NASA Astrophysics Data System (ADS)

Rienks, E. D. L.; ńrrälä, M.; Lindroos, M.; Roth, F.; Tabis, W.; Yu, G.; Greven, M.; Fink, J.

2014-09-01

We use polarization-dependent angle-resolved photoemission spectroscopy (ARPES) to study the high-energy anomaly (HEA) in the dispersion of Nd2-xCexCuO4, x =0.123. We find that at particular photon energies the anomalous, waterfall-like dispersion gives way to a broad, continuous band. This suggests that the HEA is a matrix element effect: it arises due to a suppression of the intensity of the broadened quasiparticle band in a narrow momentum range. We confirm this interpretation experimentally, by showing that the HEA appears when the matrix element is suppressed deliberately by changing the light polarization. Calculations of the matrix element using atomic wave functions and simulation of the ARPES intensity with one-step model calculations provide further evidence for this scenario. The possibility to detect the full quasiparticle dispersion further allows us to extract the high-energy self-energy function near the center and at the edge of the Brillouin zone.

High-energy anomaly in the angle-resolved photoemission spectra of Nd(2-x)Ce(x)CuO₄: evidence for a matrix element effect.

PubMed

Rienks, E D L; Ärrälä, M; Lindroos, M; Roth, F; Tabis, W; Yu, G; Greven, M; Fink, J

2014-09-26

We use polarization-dependent angle-resolved photoemission spectroscopy (ARPES) to study the high-energy anomaly (HEA) in the dispersion of Nd(2-x)Ce(x)CuO₄, x=0.123. We find that at particular photon energies the anomalous, waterfall-like dispersion gives way to a broad, continuous band. This suggests that the HEA is a matrix element effect: it arises due to a suppression of the intensity of the broadened quasiparticle band in a narrow momentum range. We confirm this interpretation experimentally, by showing that the HEA appears when the matrix element is suppressed deliberately by changing the light polarization. Calculations of the matrix element using atomic wave functions and simulation of the ARPES intensity with one-step model calculations provide further evidence for this scenario. The possibility to detect the full quasiparticle dispersion further allows us to extract the high-energy self-energy function near the center and at the edge of the Brillouin zone.

Optimization of matrix tablets controlled drug release using Elman dynamic neural networks and decision trees.

PubMed

Petrović, Jelena; Ibrić, Svetlana; Betz, Gabriele; Đurić, Zorica

2012-05-30

The main objective of the study was to develop artificial intelligence methods for optimization of drug release from matrix tablets regardless of the matrix type. Static and dynamic artificial neural networks of the same topology were developed to model dissolution profiles of different matrix tablets types (hydrophilic/lipid) using formulation composition, compression force used for tableting and tablets porosity and tensile strength as input data. Potential application of decision trees in discovering knowledge from experimental data was also investigated. Polyethylene oxide polymer and glyceryl palmitostearate were used as matrix forming materials for hydrophilic and lipid matrix tablets, respectively whereas selected model drugs were diclofenac sodium and caffeine. Matrix tablets were prepared by direct compression method and tested for in vitro dissolution profiles. Optimization of static and dynamic neural networks used for modeling of drug release was performed using Monte Carlo simulations or genetic algorithms optimizer. Decision trees were constructed following discretization of data. Calculated difference (f(1)) and similarity (f(2)) factors for predicted and experimentally obtained dissolution profiles of test matrix tablets formulations indicate that Elman dynamic neural networks as well as decision trees are capable of accurate predictions of both hydrophilic and lipid matrix tablets dissolution profiles. Elman neural networks were compared to most frequently used static network, Multi-layered perceptron, and superiority of Elman networks have been demonstrated. Developed methods allow simple, yet very precise way of drug release predictions for both hydrophilic and lipid matrix tablets having controlled drug release. Copyright © 2012 Elsevier B.V. All rights reserved.

Understanding radio polarimetry. V. Making matrix self-calibration work: processing of a simulated observation

NASA Astrophysics Data System (ADS)

Hamaker, J. P.

2006-09-01

Context: .This is Paper V in a series on polarimetric aperture synthesis based on the algebra of 2×2 matrices. Aims: .It validates the matrix self-calibration theory of the preceding Paper IV and outlines the algorithmic methods that had to be developed for its application. Methods: .New avenues of polarimetric self-calibration opened up in Paper IV are explored by processing a simulated observation. To focus on the polarimetric issues, it is set up so as to sidestep some of the common complications of aperture synthesis, yet properly represent physical conditions. In addition to a representative collection of observing errors, the simulated instrument includes strongly varying Faraday rotation and antennas with unequal feeds. The selfcal procedure is described in detail, including aspects in which it differs from the scalar case, and its effects are demonstrated with a number of intermediate image results. Results: .The simulation's outcome is in full agreement with the theory. The nonlinear matrix equations for instrumental parameters are readily solved by iteration; a convergence problem is easily remedied with a new ancillary algorithm. Instrumental effects are cleanly separated from source properties without reference to changes in parallactic rotation during the observation. Polarimetric images of high purity and dynamic range result. As theory predicts, polarimetric errors that are common to all sources inevitably remain; prior knowledge of the statistics of linear and circular polarization in a typical observed field can be applied to eliminate most of them. Conclusions: .The paper conclusively demonstrates that matrix selfcal per se is a viable method that may foster substantial advancement in the art of radio polarimetry. For its application in real observations, a number of issues must be resolved that matrix selfcal has in common with its scalar sibling, such as the treatment of extended sources and the familiar sampling and aliasing problems. The close analogy between scalar interferometry and its matrix-based generalisation suggests that one may apply well-developed methods of scalar interferometry. Marrying these methods to those of this paper will require a significant investment in new software. Two such developments are known to be foreseen or underway.

Simulation optimization of the cathode deposit growth in a coaxial electrolyzer-refiner

NASA Astrophysics Data System (ADS)

Smirnov, G. B.; Fokin, A. A.; Markina, S. E.; Vakhitov, A. I.

2015-08-01

The results of simulation of the cathode deposit growth in a coaxial electrolyzer-refiner are presented. The sizes of the initial cathode matrix are optimized. The data obtained by simulation and full-scale tests of the precipitation of platinum from a salt melt are compared.

Resonant scattering experiments with radioactive nuclear beams - Recent results and future plans

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

Teranishi, T.; Sakaguchi, S.; Uesaka, T.

2013-04-19

Resonant scattering with low-energy radioactive nuclear beams of E < 5 MeV/u have been studied at CRIB of CNS and at RIPS of RIKEN. As an extension to the present experimental technique, we will install an advanced polarized proton target for resonant scattering experiments. A Monte-Carlo simulation was performed to study the feasibility of future experiments with the polarized target. In the Monte-Carlo simulation, excitation functions and analyzing powers were calculated using a newly developed R-matrix calculation code. A project of a small-scale radioactive beam facility at Kyushu University is also briefly described.

Simulating supersymmetry at the SSC

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

Barnett, R.M.; Haber, H.E.

1984-08-01

Careful study of supersymmetric signatures at the SSC is required in order to distinguish them from Standard Model physics backgrounds. To this end, we have created an efficient, accurate computer program which simulates supersymmetric particle production and decay (or other new particles). We have incorporated the full matrix elements, keeping track of the polarizations of all intermediate states. (At this time hadronization of final-state partons is ignored). Using Monte Carlo techniques this program can generate any desired final-state distribution or individual events for Lego plots. Examples of the results of our study of supersymmetry at SSC are provided.

Modified APEX model for Simulating Macropore Phosphorus Contributions to Tile Drains.

PubMed

Ford, William I; King, Kevin W; Williams, Mark R; Confesor, Remegio B

2017-11-01

The contribution of macropore flow to phosphorus (P) loadings in tile-drained agricultural landscapes remains poorly understood at the field scale, despite the recognized deleterious impacts of contaminant transport via macropore pathways. A new subroutine that couples existing matrix-excess and matrix-desiccation macropore flow theory and a modified P routine is implemented in the Agricultural Policy Environmental eXtender (APEX) model. The original and modified formulation were applied and evaluated for a case study in a poorly drained field in Western Ohio with 31 months of surface and subsurface monitoring data. Results highlighted that a macropore subroutine in APEX improved edge-of-field discharge calibration and validation for both tile and total discharge from satisfactory and good, respectively, to very good and improved dissolved reactive P load calibration and validation statistics for tile P loads from unsatisfactory to very good. Output from the calibrated macropore simulations suggested median annual matrix-desiccation macropore flow contributions of 48% and P load contributions of 43%, with the majority of loading occurring in winter and spring. While somewhat counterintuitive, the prominence of matrix-desiccation macropore flow during seasons with less cracking reflects the importance of coupled development of macropore pathways and adequate supply of the macropore flow source. The innovative features of the model allow for assessments of annual macropore P contributions to tile drainage and has the potential to inform P site assessment tools. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

Photodissociation dynamics of CH{sub 3}C(O)SH in argon matrix: A QM/MM nonadiabatic dynamics simulation

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

Xia, Shu-Hua; Liu, Xiang-Yang; Fang, Qiu

2015-11-21

In this work, we have first employed the combined quantum mechanics/molecular mechanics (QM/MM) method to study the photodissociation mechanism of thioacetic acid CH{sub 3}C(O)SH in the S{sub 1}, T{sub 1}, and S{sub 0} states in argon matrix. CH{sub 3}C(O)SH is treated quantum mechanically using the complete active space self-consistent field and complete active space second-order perturbation theory methods; argon matrix is described classically using Lennard-Jones potentials. We find that the C-S bond fission is predominant due to its small barriers of ca. 3.0 and 1.0 kcal/mol in the S{sub 1} and T{sub 1} states. It completely suppresses the nearby C—Cmore » bond fission. After the bond fission, the S{sub 1} radical pair of CH{sub 3}CO and SH can decay to the S{sub 0} and T{sub 1} states via internal conversion and intersystem crossing, respectively. In the S{sub 0} state, the radical pair can either recombine to form CH{sub 3}C(O)SH or proceed to form molecular products of CH{sub 2}CO and H{sub 2}S. We have further employed our recently developed QM/MM generalized trajectory-based surface-hopping method to simulate the photodissociation dynamics of CH{sub 3}C(O)SH. In 1 ps dynamics simulation, 56% trajectories stay at the Franck-Condon region; the S{sub 1} C—S bond fission takes place in the remaining 44% trajectories. Among all nonadiabatic transitions, the S{sub 1} → S{sub 0} internal conversion is major (55%) but the S{sub 1} → T{sub 1} intersystem crossing is still comparable and cannot be ignored, which accounts for 28%. Finally, we have found a radical channel generating the molecular products of CH{sub 2}CO and H{sub 2}S, which is complementary to the concerted molecular channel. The present work sets the stage for simulating photodissociation dynamics of similar thio-carbonyl systems in matrix.« less

Data-Driven Learning of Q-Matrix

PubMed Central

Liu, Jingchen; Xu, Gongjun; Ying, Zhiliang

2013-01-01

The recent surge of interests in cognitive assessment has led to developments of novel statistical models for diagnostic classification. Central to many such models is the well-known Q-matrix, which specifies the item–attribute relationships. This article proposes a data-driven approach to identification of the Q-matrix and estimation of related model parameters. A key ingredient is a flexible T-matrix that relates the Q-matrix to response patterns. The flexibility of the T-matrix allows the construction of a natural criterion function as well as a computationally amenable algorithm. Simulations results are presented to demonstrate usefulness and applicability of the proposed method. Extension to handling of the Q-matrix with partial information is presented. The proposed method also provides a platform on which important statistical issues, such as hypothesis testing and model selection, may be formally addressed. PMID:23926363

Simulation of speckle patterns with pre-defined correlation distributions.

PubMed

Song, Lipei; Zhou, Zhen; Wang, Xueyan; Zhao, Xing; Elson, Daniel S

2016-03-01

We put forward a method to easily generate a single or a sequence of fully developed speckle patterns with pre-defined correlation distribution by utilizing the principle of coherent imaging. The few-to-one mapping between the input correlation matrix and the correlation distribution between simulated speckle patterns is realized and there is a simple square relationship between the values of these two correlation coefficient sets. This method is demonstrated both theoretically and experimentally. The square relationship enables easy conversion from any desired correlation distribution. Since the input correlation distribution can be defined by a digital matrix or a gray-scale image acquired experimentally, this method provides a convenient way to simulate real speckle-related experiments and to evaluate data processing techniques.

Real time evolution at finite temperatures with operator space matrix product states

NASA Astrophysics Data System (ADS)

Pižorn, Iztok; Eisler, Viktor; Andergassen, Sabine; Troyer, Matthias

2014-07-01

We propose a method to simulate the real time evolution of one-dimensional quantum many-body systems at finite temperature by expressing both the density matrices and the observables as matrix product states. This allows the calculation of expectation values and correlation functions as scalar products in operator space. The simulations of density matrices in inverse temperature and the local operators in the Heisenberg picture are independent and result in a grid of expectation values for all intermediate temperatures and times. Simulations can be performed using real arithmetics with only polynomial growth of computational resources in inverse temperature and time for integrable systems. The method is illustrated for the XXZ model and the single impurity Anderson model.

Simulation of speckle patterns with pre-defined correlation distributions

PubMed Central

Song, Lipei; Zhou, Zhen; Wang, Xueyan; Zhao, Xing; Elson, Daniel S.

2016-01-01

We put forward a method to easily generate a single or a sequence of fully developed speckle patterns with pre-defined correlation distribution by utilizing the principle of coherent imaging. The few-to-one mapping between the input correlation matrix and the correlation distribution between simulated speckle patterns is realized and there is a simple square relationship between the values of these two correlation coefficient sets. This method is demonstrated both theoretically and experimentally. The square relationship enables easy conversion from any desired correlation distribution. Since the input correlation distribution can be defined by a digital matrix or a gray-scale image acquired experimentally, this method provides a convenient way to simulate real speckle-related experiments and to evaluate data processing techniques. PMID:27231589

The choice of prior distribution for a covariance matrix in multivariate meta-analysis: a simulation study.

PubMed

Hurtado Rúa, Sandra M; Mazumdar, Madhu; Strawderman, Robert L

2015-12-30

Bayesian meta-analysis is an increasingly important component of clinical research, with multivariate meta-analysis a promising tool for studies with multiple endpoints. Model assumptions, including the choice of priors, are crucial aspects of multivariate Bayesian meta-analysis (MBMA) models. In a given model, two different prior distributions can lead to different inferences about a particular parameter. A simulation study was performed in which the impact of families of prior distributions for the covariance matrix of a multivariate normal random effects MBMA model was analyzed. Inferences about effect sizes were not particularly sensitive to prior choice, but the related covariance estimates were. A few families of prior distributions with small relative biases, tight mean squared errors, and close to nominal coverage for the effect size estimates were identified. Our results demonstrate the need for sensitivity analysis and suggest some guidelines for choosing prior distributions in this class of problems. The MBMA models proposed here are illustrated in a small meta-analysis example from the periodontal field and a medium meta-analysis from the study of stroke. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

Experimental Design for Stochastic Models of Nonlinear Signaling Pathways Using an Interval-Wise Linear Noise Approximation and State Estimation

PubMed Central

Zimmer, Christoph

2016-01-01

Background Computational modeling is a key technique for analyzing models in systems biology. There are well established methods for the estimation of the kinetic parameters in models of ordinary differential equations (ODE). Experimental design techniques aim at devising experiments that maximize the information encoded in the data. For ODE models there are well established approaches for experimental design and even software tools. However, data from single cell experiments on signaling pathways in systems biology often shows intrinsic stochastic effects prompting the development of specialized methods. While simulation methods have been developed for decades and parameter estimation has been targeted for the last years, only very few articles focus on experimental design for stochastic models. Methods The Fisher information matrix is the central measure for experimental design as it evaluates the information an experiment provides for parameter estimation. This article suggest an approach to calculate a Fisher information matrix for models containing intrinsic stochasticity and high nonlinearity. The approach makes use of a recently suggested multiple shooting for stochastic systems (MSS) objective function. The Fisher information matrix is calculated by evaluating pseudo data with the MSS technique. Results The performance of the approach is evaluated with simulation studies on an Immigration-Death, a Lotka-Volterra, and a Calcium oscillation model. The Calcium oscillation model is a particularly appropriate case study as it contains the challenges inherent to signaling pathways: high nonlinearity, intrinsic stochasticity, a qualitatively different behavior from an ODE solution, and partial observability. The computational speed of the MSS approach for the Fisher information matrix allows for an application in realistic size models. PMID:27583802

The use of sodium trimetaphosphate as a biomimetic analog of matrix phosphoproteins for remineralization of artificial caries-like dentin

PubMed Central

Liu, Yan; Li, Nan; Qi, Yipin; Niu, Li-na; Elshafiy, Sally; Mao, Jing; Breschi, Lorenzo; Pashley, David H.; Tay, Franklin R.

2011-01-01

Objectives This study examined the use of sodium trimetaphosphate (STMP) as a biomimetic analog of matrix phosphoproteins for remineralization of artificial carious-affected dentin. Methods Artificial carious lesions with lesion depths of 300±30 µm were created by pH-cycling. 2.5% hydrolyzed STMP was applied to the artificial carious lesions to phosphorylate the partially-demineralized collagen matrix. Half of the STMP-treated specimens were bonded with One-Step. The adhesive and non-adhesive infiltrated specimens were remineralized in a Portland cement-simulated body fluid system containing polyacrylic acid (PAA) to stabilize amorphous calcium phosphate as nanoprecursors. Micro-computed tomography (micro-CT) and transmission electron microscopy (TEM) were used to evaluate the results of remineralization after a 4-month period. Results In absence of PAA and STMP as biomimetic analogs (control groups), there was no remineralization irrespective of whether the lesions were infiltrated with adhesive. For the STMP-treated experimental groups immersed in PAA-containing simulated body fluid, specimens without adhesive infiltration were more heavily remineralized than those infiltrated with adhesive. Statistical analysis of the 4-month micro-CT data revealed significant differences in the lesion depth, relative mineral content along the lesion surface and changes in ΔZ between the non-adhesive and adhesive experimental groups (p<0.05 for all the three parameters). TEM examination indicated that collagen degradation occurred in both the non-adhesive and adhesive control and experimental groups after 4 months of remineralization. Significance Biomimetic remineralization using STMP is a promising method to remineralize artificial carious lesions particularly in areas devoid of seed crystallites. Future studies should consider the incorporation of MMP-inhibitors within the partially-demineralized collagen matrix to prevent collagen degradation during remineralization. PMID:21354608

Software for Processing Flight and Simulated Data of the ATIC Experiment

NASA Technical Reports Server (NTRS)

Panov, A. D.; Adams, J. H., Jr.; Ahn, H. S.; Bashindzhagyan, G. L.; Batkov, K. E.; Case, G.; Christl, M.; Chang, J.; Fazely, A. R.; Ganel, O.;

Waveguide studies for FOM FEM

NASA Astrophysics Data System (ADS)

Best, Robert W.; Urbanus, Wim H.; Verhoeven, Toon (A.)G. A.; Jerby, Eli; Ganzel, Ronit

1993-07-01

A 1 MW cw 200 GHz tunable efficient free electron maser is being designed at the FOM Institute for application in magnetic fusion research. In this paper several waveguide types are considered, including open waveguides. Computer simulations of the amplification and guiding of the mm wave in the undulator are reported. The simulation code is G3DH, written by E. Jerby, which solves a matrix dispersion relation. Gain vs frequency curves are shown. Efficiency calculations indicate that some tapering is needed to reach the desired 1 MW mm wavepower. Simulations of a tapered undulator are presented by Caplan, and overview of the FOM FEM is given by Urbanus et al. at this conference.

Probabilistic simulation of uncertainties in composite uniaxial strengths

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Stock, T. A.

1990-01-01

Probabilistic composite micromechanics methods are developed that simulate uncertainties in unidirectional fiber composite strengths. These methods are in the form of computational procedures using composite mechanics with Monte Carlo simulation. The variables for which uncertainties are accounted include constituent strengths and their respective scatter. A graphite/epoxy unidirectional composite (ply) is studied to illustrate the procedure and its effectiveness to formally estimate the probable scatter in the composite uniaxial strengths. The results show that ply longitudinal tensile and compressive, transverse compressive and intralaminar shear strengths are not sensitive to single fiber anomalies (breaks, intergacial disbonds, matrix microcracks); however, the ply transverse tensile strength is.

A Conceptual Framework for Representing Human Behavior Characteristics in a System of Systems Agent-Based Survivability Simulation

DTIC Science & Technology

2010-11-22

fuzzy matrix converges to a “zero-one” matrix. The values of “0” and “1” simply means that two edges of the network with “1” have a crisp ...fuzzy matrix converges to a “zero-one” matrix. The values of “0” and “1” simply means that two edges of the network with “1” have a crisp connectivity...converges to a “zero-one” matrix. The values of “0” and “1” simply means that two edges of the network with “1” have a crisp connectivity (and

A Note on Alternating Minimization Algorithm for the Matrix Completion Problem

DOE PAGES

Gamarnik, David; Misra, Sidhant

2016-06-06

Here, we consider the problem of reconstructing a low-rank matrix from a subset of its entries and analyze two variants of the so-called alternating minimization algorithm, which has been proposed in the past.We establish that when the underlying matrix has rank one, has positive bounded entries, and the graph underlying the revealed entries has diameter which is logarithmic in the size of the matrix, both algorithms succeed in reconstructing the matrix approximately in polynomial time starting from an arbitrary initialization.We further provide simulation results which suggest that the second variant which is based on the message passing type updates performsmore » significantly better.« less

Rapid construction of pinhole SPECT system matrices by distance-weighted Gaussian interpolation method combined with geometric parameter estimations

NASA Astrophysics Data System (ADS)

Lee, Ming-Wei; Chen, Yi-Chun

2014-02-01

In pinhole SPECT applied to small-animal studies, it is essential to have an accurate imaging system matrix, called H matrix, for high-spatial-resolution image reconstructions. Generally, an H matrix can be obtained by various methods, such as measurements, simulations or some combinations of both methods. In this study, a distance-weighted Gaussian interpolation method combined with geometric parameter estimations (DW-GIMGPE) is proposed. It utilizes a simplified grid-scan experiment on selected voxels and parameterizes the measured point response functions (PRFs) into 2D Gaussians. The PRFs of missing voxels are interpolated by the relations between the Gaussian coefficients and the geometric parameters of the imaging system with distance-weighting factors. The weighting factors are related to the projected centroids of voxels on the detector plane. A full H matrix is constructed by combining the measured and interpolated PRFs of all voxels. The PRFs estimated by DW-GIMGPE showed similar profiles as the measured PRFs. OSEM reconstructed images of a hot-rod phantom and normal rat myocardium demonstrated the effectiveness of the proposed method. The detectability of a SKE/BKE task on a synthetic spherical test object verified that the constructed H matrix provided comparable detectability to that of the H matrix acquired by a full 3D grid-scan experiment. The reduction in the acquisition time of a full 1.0-mm grid H matrix was about 15.2 and 62.2 times with the simplified grid pattern on 2.0-mm and 4.0-mm grid, respectively. A finer-grid H matrix down to 0.5-mm spacing interpolated by the proposed method would shorten the acquisition time by 8 times, additionally.

Numerical simulations of crystal growth in a transdermal drug delivery system

NASA Astrophysics Data System (ADS)

Zeng, Jianming; Jacob, Karl I.; Tikare, Veena

2004-02-01

Grain growth by precipitation and Ostwald ripening in an unstressed matrix of a dissolved crystallizable component was simulated using a kinetic Monte Carlo model. This model was used previously to study Ostwald ripening in the high crystallizable component regime and was shown to correctly simulate solution, diffusion and precipitation. In this study, the same model with modifications was applied to the low crystallizable regime of interest to the transdermal drug delivery system (TDS) community. We demonstrate the model's utility by simulating precipitation and grain growth during isothermal storage at different supersaturation conditions. The simulation results provide a first approximation for the crystallization occurring in TDS. It has been reported that for relatively higher temperature growth of drug crystals in TDS occurs only in the middle third of the polymer layer. The results from the simulations support these findings that crystal growth is limited to the middle third of the region, where the availability of crystallizable components is the highest, for cluster growth at relatively high temperature.

Hierarchical nonlinear behavior of hot composite structures

NASA Technical Reports Server (NTRS)

Murthy, P. L. N.; Chamis, C. C.; Singhal, S. N.

1993-01-01

Hierarchical computational procedures are described to simulate the multiple scale thermal/mechanical behavior of high temperature metal matrix composites (HT-MMC) in the following three broad areas: (1) behavior of HT-MMC's from micromechanics to laminate via METCAN (Metal Matrix Composite Analyzer), (2) tailoring of HT-MMC behavior for optimum specific performance via MMLT (Metal Matrix Laminate Tailoring), and (3) HT-MMC structural response for hot structural components via HITCAN (High Temperature Composite Analyzer). Representative results from each area are presented to illustrate the effectiveness of computational simulation procedures and accompanying computer codes. The sample case results show that METCAN can be used to simulate material behavior such as the entire creep span; MMLT can be used to concurrently tailor the fabrication process and the interphase layer for optimum performance such as minimum residual stresses; and HITCAN can be used to predict the structural behavior such as the deformed shape due to component fabrication. These codes constitute virtual portable desk-top test laboratories for characterizing HT-MMC laminates, tailoring the fabrication process, and qualifying structural components made from them.

An ultra-compact and low loss passive beam-forming network integrated on chip with off chip linear array

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

Lepkowski, Stefan Mark

2015-05-01

The work here presents a review of beam forming architectures. As an example, the author presents an 8x8 Butler Matrix passive beam forming network including the schematic, design/modeling, operation, and simulated results. The limiting factor in traditional beam formers has been the large size dictated by transmission line based couplers. By replacing these couplers with transformer-based couplers, the matrix size is reduced substantially allowing for on chip compact integration. In the example presented, the core area, including the antenna crossover, measures 0.82mm×0.39mm (0.48% the size of a branch line coupler at the same frequency). The simulated beam forming achieves amore » peak PNR of 17.1 dB and 15dB from 57 to 63GHz. At the 60GHz center frequency the average insertion loss is simulated to be 3.26dB. The 8x8 Butler Matrix feeds into an 8-element antenna array to show the array patterns with single beam and adjacent beam isolation.« less

Concurrent tailoring of fabrication process and interphase layer to reduce residual stresses in metal matrix composites

NASA Technical Reports Server (NTRS)

Saravanos, D. A.; Chamis, C. C.; Morel, M.

1991-01-01

A methodology is presented to reduce the residual matrix stresses in continuous fiber metal matrix composites (MMC) by optimizing the fabrication process and interphase layer characteristics. The response of the fabricated MMC was simulated based on nonlinear micromechanics. Application cases include fabrication tailoring, interphase tailoring, and concurrent fabrication-interphase optimization. Two composite systems, silicon carbide/titanium and graphite/copper, are considered. Results illustrate the merits of each approach, indicate that concurrent fabrication/interphase optimization produces significant reductions in the matrix residual stresses and demonstrate the strong coupling between fabrication and interphase tailoring.

pLARmEB: integration of least angle regression with empirical Bayes for multilocus genome-wide association studies.

PubMed

Zhang, J; Feng, J-Y; Ni, Y-L; Wen, Y-J; Niu, Y; Tamba, C L; Yue, C; Song, Q; Zhang, Y-M

2017-06-01

Multilocus genome-wide association studies (GWAS) have become the state-of-the-art procedure to identify quantitative trait nucleotides (QTNs) associated with complex traits. However, implementation of multilocus model in GWAS is still difficult. In this study, we integrated least angle regression with empirical Bayes to perform multilocus GWAS under polygenic background control. We used an algorithm of model transformation that whitened the covariance matrix of the polygenic matrix K and environmental noise. Markers on one chromosome were included simultaneously in a multilocus model and least angle regression was used to select the most potentially associated single-nucleotide polymorphisms (SNPs), whereas the markers on the other chromosomes were used to calculate kinship matrix as polygenic background control. The selected SNPs in multilocus model were further detected for their association with the trait by empirical Bayes and likelihood ratio test. We herein refer to this method as the pLARmEB (polygenic-background-control-based least angle regression plus empirical Bayes). Results from simulation studies showed that pLARmEB was more powerful in QTN detection and more accurate in QTN effect estimation, had less false positive rate and required less computing time than Bayesian hierarchical generalized linear model, efficient mixed model association (EMMA) and least angle regression plus empirical Bayes. pLARmEB, multilocus random-SNP-effect mixed linear model and fast multilocus random-SNP-effect EMMA methods had almost equal power of QTN detection in simulation experiments. However, only pLARmEB identified 48 previously reported genes for 7 flowering time-related traits in Arabidopsis thaliana.

Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method.

PubMed

Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo

2018-01-18

The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.

Aging Effects in Polymer Composites

NASA Technical Reports Server (NTRS)

Chamis, Chistos C.; McManus, Hugh L.

1999-01-01

Simulation of composites degradation due to aging are described. Laminate geometry, material properties, and matrix degradation states are specified as functions of position and time. Matrix shrinkage and property changes are modeled as functions of the degradation states. Aging effects at the laminate, ply, and micro levels are evaluated, to determine failure of any kind. The results obtained show substantial ply stress built up as a result of aging accompanied by comparable laminate strength degradation in matrix dominated composite strengths.

Mesoscale Polymer Dissolution Probed by Raman Spectroscopy and Molecular Simulations

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

Chang, Tsun-Mei; Xantheas, Sotiris S.; Vasdekis, Andreas E.

2016-10-13

The diffusion of various solvents into a polystyrene (PS) matrix was probed experimentally by monitoring the temporal profiles of the Raman spectra and theoretically from molecular dynamics (MD) simulations of the binary system. The simulation results assist in providing a fundamental, molecular level connection between the mixing/dissolution processes and the difference = solvent – PS in the values of the Hildebrand parameter () between the two components of the binary systems: solvents having similar values of with PS (small ) exhibit fast diffusion into the polymer matrix, whereas the diffusion slows down considerably when the ’s are different (large ).more » To this end, the Hildebrand parameter was identified as a useful descriptor that governs the process of mixing in polymer – solvent binary systems. The experiments also provide insight into further refinements of the models specific to non-Fickian diffusion phenomena that need to be used in the simulations.« less

Improvement in Brightness Uniformity by Compensating for the Threshold Voltages of Both the Driving Thin-Film Transistor and the Organic Light-Emitting Diode for Active-Matrix Organic Light-Emitting Diode Displays

NASA Astrophysics Data System (ADS)

Ching-Lin Fan,; Hui-Lung Lai,; Jyu-Yu Chang,

2010-05-01

In this paper, we propose a novel pixel design and driving method for active-matrix organic light-emitting diode (AM-OLED) displays using low-temperature polycrystalline silicon thin-film transistors (LTPS-TFTs). The proposed threshold voltage compensation circuit, which comprised five transistors and two capacitors, has been verified to supply uniform output current by simulation work using the automatic integrated circuit modeling simulation program with integrated circuit emphasis (AIM-SPICE) simulator. The driving scheme of this voltage programming method includes four periods: precharging, compensation, data input, and emission. The simulated results demonstrate excellent properties such as low error rate of OLED anode voltage variation (<1%) and high output current. The proposed pixel circuit shows high immunity to the threshold voltage deviation characteristics of both the driving poly-Si TFT and the OLED.

Simulation Study of Evacuation Control Center Operations Analysis

DTIC Science & Technology

2011-06-01

28 4.3 Baseline Manning (Runs 1, 2, & 3) . . . . . . . . . . . . 30 4.3.1 Baseline Statistics Interpretation...46 Appendix B. Key Statistic Matrix: Runs 1-12 . . . . . . . . . . . . . 48 Appendix C. Blue Dart...Completion Time . . . 33 11. Paired T result - Run 5 v. Run 6: ECC Completion Time . . . 35 12. Key Statistics : Run 3 vs. Run 9

SUPERFUND TREATABILITY CLEARINGHOUSE: CERCLA BDAT SARM PREPARATION AND RESULTS OF PHYSICAL SOILS WASHING EXPERIMENTS (FINAL REPORT)

EPA Science Inventory

This study reports on the results of work preparing 30,000 Ibs of SARM or synthetic analytical reference matrix, a surrogate Superfund soil containing a vide range of contaminants. It also reports the results ©f bench scale treatability experiments designed to simulate the EP...

Exact numerical calculation of fixation probability and time on graphs.

PubMed

Hindersin, Laura; Möller, Marius; Traulsen, Arne; Bauer, Benedikt

2016-12-01

The Moran process on graphs is a popular model to study the dynamics of evolution in a spatially structured population. Exact analytical solutions for the fixation probability and time of a new mutant have been found for only a few classes of graphs so far. Simulations are time-expensive and many realizations are necessary, as the variance of the fixation times is high. We present an algorithm that numerically computes these quantities for arbitrary small graphs by an approach based on the transition matrix. The advantage over simulations is that the calculation has to be executed only once. Building the transition matrix is automated by our algorithm. This enables a fast and interactive study of different graph structures and their effect on fixation probability and time. We provide a fast implementation in C with this note (Hindersin et al., 2016). Our code is very flexible, as it can handle two different update mechanisms (Birth-death or death-Birth), as well as arbitrary directed or undirected graphs. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

An alternative approach based on artificial neural networks to study controlled drug release.

PubMed

Reis, Marcus A A; Sinisterra, Rubén D; Belchior, Jadson C

2004-02-01

An alternative methodology based on artificial neural networks is proposed to be a complementary tool to other conventional methods to study controlled drug release. Two systems are used to test the approach; namely, hydrocortisone in a biodegradable matrix and rhodium (II) butyrate complexes in a bioceramic matrix. Two well-established mathematical models are used to simulate different release profiles as a function of fundamental properties; namely, diffusion coefficient (D), saturation solubility (C(s)), drug loading (A), and the height of the device (h). The models were tested, and the results show that these fundamental properties can be predicted after learning the experimental or model data for controlled drug release systems. The neural network results obtained after the learning stage can be considered to quantitatively predict ideal experimental conditions. Overall, the proposed methodology was shown to be efficient for ideal experiments, with a relative average error of <1% in both tests. This approach can be useful for the experimental analysis to simulate and design efficient controlled drug-release systems. Copyright 2004 Wiley-Liss, Inc. and the American Pharmacists Association

Effect of Cyclic Thermo-Mechanical Loads on Fatigue Reliability in Polymer Matrix Composites

NASA Technical Reports Server (NTRS)

Shah, A. R.; Murthy, P. L. N.; Chamis, C. C.

1996-01-01

A methodology to compute probabilistic fatigue life of polymer matrix laminated composites has been developed and demonstrated. Matrix degradation effects caused by long term environmental exposure and mechanical/thermal cyclic loads are accounted for in the simulation process. A unified time-temperature-stress dependent multi-factor interaction relationship developed at NASA Lewis Research Center has been used to model the degradation/aging of material properties due to cyclic loads. The fast probability integration method is used to compute probabilistic distribution of response. Sensitivities of fatigue life reliability to uncertainties in the primitive random variables (e.g., constituent properties, fiber volume ratio, void volume ratio, ply thickness, etc.) computed and their significance in the reliability- based design for maximum life is discussed. The effect of variation in the thermal cyclic loads on the fatigue reliability for a (0/+/- 45/90)(sub s) graphite/epoxy laminate with a ply thickness of 0.127 mm, with respect to impending failure modes has been studied. The results show that, at low mechanical cyclic loads and low thermal cyclic amplitudes, fatigue life for 0.999 reliability is most sensitive to matrix compressive strength, matrix modulus, thermal expansion coefficient, and ply thickness. Whereas at high mechanical cyclic loads and high thermal cyclic amplitudes, fatigue life at 0.999 reliability is more sensitive to the shear strength of matrix, longitudinal fiber modulus, matrix modulus, and ply thickness.

First Industrial Tests of a Drum Monitor Matrix Correction for the Fissile Mass Measurement in Large Volume Historic Metallic Residues with the Differential Die-away Technique

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

Antoni, R.; Passard, C.; Perot, B.

2015-07-01

The fissile mass in radioactive waste drums filled with compacted metallic residues (spent fuel hulls and nozzles) produced at AREVA La Hague reprocessing plant is measured by neutron interrogation with the Differential Die-away measurement Technique (DDT. In the next years, old hulls and nozzles mixed with Ion-Exchange Resins will be measured. The ion-exchange resins increase neutron moderation in the matrix, compared to the waste measured in the current process. In this context, the Nuclear Measurement Laboratory (NML) of CEA Cadarache has studied a matrix effect correction method, based on a drum monitor ({sup 3}He proportional counter inside the measurement cavity).more » A previous study performed with the NML R and D measurement cell PROMETHEE 6 has shown the feasibility of method, and the capability of MCNP simulations to correctly reproduce experimental data and to assess the performances of the proposed correction. A next step of the study has focused on the performance assessment of the method on the industrial station using numerical simulation. A correlation between the prompt calibration coefficient of the {sup 239}Pu signal and the drum monitor signal was established using the MCNPX computer code and a fractional factorial experimental design composed of matrix parameters representative of the variation range of historical waste. Calculations have showed that the method allows the assay of the fissile mass with an uncertainty within a factor of 2, while the matrix effect without correction ranges on 2 decades. In this paper, we present and discuss the first experimental tests on the industrial ACC measurement system. A calculation vs. experiment benchmark has been achieved by performing dedicated calibration measurement with a representative drum and {sup 235}U samples. The preliminary comparison between calculation and experiment shows a satisfactory agreement for the drum monitor. The final objective of this work is to confirm the reliability of the modeling approach and the industrial feasibility of the method, which will be implemented on the industrial station for the measurement of historical wastes. (authors)« less

An iterative method for hydrodynamic interactions in Brownian dynamics simulations of polymer dynamics

NASA Astrophysics Data System (ADS)

Miao, Linling; Young, Charles D.; Sing, Charles E.

2017-07-01

Brownian Dynamics (BD) simulations are a standard tool for understanding the dynamics of polymers in and out of equilibrium. Quantitative comparison can be made to rheological measurements of dilute polymer solutions, as well as direct visual observations of fluorescently labeled DNA. The primary computational challenge with BD is the expensive calculation of hydrodynamic interactions (HI), which are necessary to capture physically realistic dynamics. The full HI calculation, performed via a Cholesky decomposition every time step, scales with the length of the polymer as O(N3). This limits the calculation to a few hundred simulated particles. A number of approximations in the literature can lower this scaling to O(N2 - N2.25), and explicit solvent methods scale as O(N); however both incur a significant constant per-time step computational cost. Despite this progress, there remains a need for new or alternative methods of calculating hydrodynamic interactions; large polymer chains or semidilute polymer solutions remain computationally expensive. In this paper, we introduce an alternative method for calculating approximate hydrodynamic interactions. Our method relies on an iterative scheme to establish self-consistency between a hydrodynamic matrix that is averaged over simulation and the hydrodynamic matrix used to run the simulation. Comparison to standard BD simulation and polymer theory results demonstrates that this method quantitatively captures both equilibrium and steady-state dynamics after only a few iterations. The use of an averaged hydrodynamic matrix allows the computationally expensive Brownian noise calculation to be performed infrequently, so that it is no longer the bottleneck of the simulation calculations. We also investigate limitations of this conformational averaging approach in ring polymers.

Integrated modeling and heat treatment simulation of austempered ductile iron

NASA Astrophysics Data System (ADS)

Hepp, E.; Hurevich, V.; Schäfer, W.

2012-07-01

The integrated modeling and simulation of the casting and heat treatment processes for producing austempered ductile iron (ADI) castings is presented. The focus is on describing different models to simulate the austenitization, quenching and austempering steps during ADI heat treatment. The starting point for the heat treatment simulation is the simulated microstructure after solidification and cooling. The austenitization model considers the transformation of the initial ferrite-pearlite matrix into austenite as well as the dissolution of graphite in austenite to attain a uniform carbon distribution. The quenching model is based on measured CCT diagrams. Measurements have been carried out to obtain these diagrams for different alloys with varying Cu, Ni and Mo contents. The austempering model includes nucleation and growth kinetics of the ADI matrix. The model of ADI nucleation is based on experimental measurements made for varied Cu, Ni, Mo contents and austempering temperatures. The ADI kinetic model uses a diffusion controlled approach to model the growth. The models have been integrated in a tool for casting process simulation. Results are shown for the optimization of the heat treatment process of a planetary carrier casting.

Effect of the Microstructure on the Fracture Mode of Short-Fiber Reinforced Plastic Composites

NASA Astrophysics Data System (ADS)

Nishikawa, Masaaki; Okabe, Tomonaga; Takeda, Nobuo

A numerical simulation was presented to discuss the microscopic damage and its influence on the strength and energy-absorbing capability of short-fiber reinforced plastic composites. The dominant damage includes matrix crack and/or interfacial debonding, when the fibers are shorter than the critical length for fiber breakage. The simulation addressed the matrix crack with a continuum damage mechanics (CDM) model and the interfacial debonding with an embedded process zone (EPZ) model. Fictitious free-edge effects on the fracture modes were successfully eliminated with the periodic-cell simulation. The advantage of our simulation was pointed out by demonstrating that the simulation with edge effects significantly overestimates the dissipative energy of the composites. We then investigated the effect of the material microstructure on the fracture modes in the composites. The simulated results clarified that the inter-fiber distance affects the breaking strain of the composites and the fiber-orientation angle affects the position of the damage initiation. These factors influence the strength and energy-absorbing capability of short fiber-reinforced composites.

Noise sensitivity of portfolio selection in constant conditional correlation GARCH models

NASA Astrophysics Data System (ADS)

Varga-Haszonits, I.; Kondor, I.

2007-11-01

This paper investigates the efficiency of minimum variance portfolio optimization for stock price movements following the Constant Conditional Correlation GARCH process proposed by Bollerslev. Simulations show that the quality of portfolio selection can be improved substantially by computing optimal portfolio weights from conditional covariances instead of unconditional ones. Measurement noise can be further reduced by applying some filtering method on the conditional correlation matrix (such as Random Matrix Theory based filtering). As an empirical support for the simulation results, the analysis is also carried out for a time series of S&P500 stock prices.

Performance and Durability of Environmental Barrier Coatings on SiC/SiC Ceramic Matrix Composites

NASA Technical Reports Server (NTRS)

Zhu, Dongming; Harder, Bryan; Bhatt, Ramakrishna

2016-01-01

This presentation highlights advanced environmental barrier coating (EBC) and SiC-SiC Ceramic Matrix Composites (CMC) systems for next generation turbine engines. The emphasis will be placed on fundamental coating and CMC property evaluations; and the integrated system performance and degradation mechanisms in simulated laboratory turbine engine testing environments. Long term durability tests in laser rig simulated high heat flux the rmomechanical creep and fatigue loading conditions will also be presented. The results can help improve the future EBC-CMC system designs, validating the advanced EBC-CMC technologies for hot section turbine engine applications.

Optimal fabrication processes for unidirectional metal-matrix composites: A computational simulation

NASA Technical Reports Server (NTRS)

Saravanos, D. A.; Murthy, P. L. N.; Morel, M.

1990-01-01

A method is proposed for optimizing the fabrication process of unidirectional metal matrix composites. The temperature and pressure histories are optimized such that the residual microstresses of the composite at the end of the fabrication process are minimized and the material integrity throughout the process is ensured. The response of the composite during the fabrication is simulated based on a nonlinear micromechanics theory. The optimal fabrication problem is formulated and solved with non-linear programming. Application cases regarding the optimization of the fabrication cool-down phases of unidirectional ultra-high modulus graphite/copper and silicon carbide/titanium composites are presented.

Optimal fabrication processes for unidirectional metal-matrix composites - A computational simulation

NASA Technical Reports Server (NTRS)

Saravanos, D. A.; Murthy, P. L. N.; Morel, M.

1990-01-01

A method is proposed for optimizing the fabrication process of unidirectional metal matrix composites. The temperature and pressure histories are optimized such that the residual microstresses of the composite at the end of the fabrication process are minimized and the material integrity throughout the process is ensured. The response of the composite during the fabrication is simulated based on a nonlinear micromechanics theory. The optimal fabrication problem is formulated and solved with nonlinear programming. Application cases regarding the optimization of the fabrication cool-down phases of unidirectional ultra-high modulus graphite/copper and silicon carbide/titanium composites are presented.

Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach.

PubMed

Prucker, V; Bockstedte, M; Thoss, M; Coto, P B

2018-03-28

A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

Simulating Initial and Progressive Failure of Open-Hole Composite Laminates under Tension

NASA Astrophysics Data System (ADS)

Guo, Zhangxin; Zhu, Hao; Li, Yongcun; Han, Xiaoping; Wang, Zhihua

2016-12-01

A finite element (FE) model is developed for the progressive failure analysis of fiber reinforced polymer laminates. The failure criterion for fiber and matrix failure is implemented in the FE code Abaqus using user-defined material subroutine UMAT. The gradual degradation of the material properties is controlled by the individual fracture energies of fiber and matrix. The failure and damage in composite laminates containing a central hole subjected to uniaxial tension are simulated. The numerical results show that the damage model can be used to accurately predicte the progressive failure behaviour both qualitatively and quantitatively.

A Framework to Debug Diagnostic Matrices

NASA Technical Reports Server (NTRS)

Kodal, Anuradha; Robinson, Peter; Patterson-Hine, Ann

2013-01-01

Diagnostics is an important concept in system health and monitoring of space operations. Many of the existing diagnostic algorithms utilize system knowledge in the form of diagnostic matrix (D-matrix, also popularly known as diagnostic dictionary, fault signature matrix or reachability matrix) gleaned from physical models. But, sometimes, this may not be coherent to obtain high diagnostic performance. In such a case, it is important to modify this D-matrix based on knowledge obtained from other sources such as time-series data stream (simulated or maintenance data) within the context of a framework that includes the diagnostic/inference algorithm. A systematic and sequential update procedure, diagnostic modeling evaluator (DME) is proposed to modify D-matrix and wrapper logic considering least expensive solution first. This iterative procedure includes conditions ranging from modifying 0s and 1s in the matrix, or adding/removing the rows (failure sources) columns (tests). We will experiment this framework on datasets from DX challenge 2009.

Computationally Efficient Adaptive Beamformer for Ultrasound Imaging Based on QR Decomposition.

PubMed

Park, Jongin; Wi, Seok-Min; Lee, Jin S

2016-02-01

Adaptive beamforming methods for ultrasound imaging have been studied to improve image resolution and contrast. The most common approach is the minimum variance (MV) beamformer which minimizes the power of the beamformed output while maintaining the response from the direction of interest constant. The method achieves higher resolution and better contrast than the delay-and-sum (DAS) beamformer, but it suffers from high computational cost. This cost is mainly due to the computation of the spatial covariance matrix and its inverse, which requires O(L(3)) computations, where L denotes the subarray size. In this study, we propose a computationally efficient MV beamformer based on QR decomposition. The idea behind our approach is to transform the spatial covariance matrix to be a scalar matrix σI and we subsequently obtain the apodization weights and the beamformed output without computing the matrix inverse. To do that, QR decomposition algorithm is used and also can be executed at low cost, and therefore, the computational complexity is reduced to O(L(2)). In addition, our approach is mathematically equivalent to the conventional MV beamformer, thereby showing the equivalent performances. The simulation and experimental results support the validity of our approach.

Stokes-Mueller matrix polarimetry technique for circular dichroism/birefringence sensing with scattering effects.

PubMed

Phan, Quoc-Hung; Lo, Yu-Lung

2017-04-01

A surface plasmon resonance (SPR)-enhanced method is proposed for measuring the circular dichroism (CD), circular birefringence (CB), and degree of polarization (DOP) of turbid media using a Stokes–Mueller matrix polarimetry technique. The validity of the analytical model is confirmed by means of numerical simulations. The simulation results show that the proposed detection method enables the CD and CB properties to be measured with a resolution of 10 ? 4 refractive index unit (RIU) and 10 ? 5 ?? RIU , respectively, for refractive indices in the range of 1.3 to 1.4. The practical feasibility of the proposed method is demonstrated by detecting the CB/CD/DOP properties of glucose–chlorophyllin compound samples containing polystyrene microspheres. It is shown that the extracted CB value decreases linearly with the glucose concentration, while the extracted CD value increases linearly with the chlorophyllin concentration. However, the DOP is insensitive to both the glucose concentration and the chlorophyllin concentration. Consequently, the potential of the proposed SPR-enhanced Stokes–Mueller matrix polarimetry method for high-resolution CB/CD/DOP detection is confirmed. Notably, in contrast to conventional SPR techniques designed to detect relative refractive index changes, the SPR technique proposed in the present study allows absolute measurements of the optical properties (CB/CD/DOP) to be obtained.

Diffusion of copolymers composed of monomers with drastically different friction factors in copolymer/homopolymer blends

DOE PAGES

Duranty, Edward R.; Baschnagel, Jörg; Dadmun, Mark

2017-02-07

Copolymers are commonly used as interface modifiers that allow for the compatibilization of polymer components in a blend. For copolymers to function as a compatibilizer, they must diffuse through the matrix of the blend to the interface between the two blend components. The diffusivity of a copolymer in a blend matrix therefore becomes important in determining good candidates for use as compatibilizers. In this paper, coarse-grained Monte Carlo simulations using the bond fluctuation model modified with an overlap penalty have been developed to study the diffusive behavior of PS/PMMA random copolymers in a PMMA homopolymer blend. The simulations vary themore » connectivity between different monomers, the thermodynamic interactions between the monomers which manifest within a chain, and between copolymer and homopolymer matrix and define the monomer friction coefficient of each component independently, allowing for the determination of the combined effect of these parameters on copolymer chain diffusion. Finally, the results of this work indicate that PS-r-PMMA copolymer diffusion is not linearly dependent on the copolymer composition on a logarithmic scale, but its diffusion is a balance of the kinetics governed by the dominant motion of the faster styrene monomers and thermodynamics, which are governed by the concentration of styrene monomer within a given monomer’s local volume.« less

Electronic device aspects of neural network memories

NASA Technical Reports Server (NTRS)

Lambe, J.; Moopenn, A.; Thakoor, A. P.

1985-01-01

The basic issues related to the electronic implementation of the neural network model (NNM) for content addressable memories are examined. A brief introduction to the principles of the NNM is followed by an analysis of the information storage of the neural network in the form of a binary connection matrix and the recall capability of such matrix memories based on a hardware simulation study. In addition, materials and device architecture issues involved in the future realization of such networks in VLSI-compatible ultrahigh-density memories are considered. A possible space application of such devices would be in the area of large-scale information storage without mechanical devices.

Investigation of deformation mechanisms of staggered nanocomposites using molecular dynamics

NASA Astrophysics Data System (ADS)

Mathiazhagan, S.; Anup, S.

2016-08-01

Biological materials with nanostructure of regularly or stair-wise staggered arrangements of hard platelets reinforced in a soft protein matrix have superior mechanical properties. Applications of these nanostructures to ceramic matrix composites could enhance their toughness. Using molecular dynamics simulations, mechanical behaviour of the bio-inspired nanocomposites is studied. Regularly staggered model shows better flow behaviour compared to stair-wise staggered model due to the symmetrical crack propagation along the interface. Though higher stiffness and strength are obtained for stair-wise staggered models, rapid crack propagation reduces the toughness. Arresting this crack propagation could lead to superior mechanical properties in stair-wise staggered models.

Coagulation of linear carbon molecules into nanoparticles: a molecular dynamics study

NASA Astrophysics Data System (ADS)

Yamaguchi, Yasutaka; Wakabayashi, Tomonari

2004-04-01

Using molecular dynamics (MD) simulations, the coagulation of carbon chain molecules that occurs on the subliming surface of a carbon-containing rare-gas matrix is investigated. Intermolecular connections with dangling bonds enhance the sublimation of the matrix and that results in the emission of a layer of nested carbon chains into vacuum at a velocity about 100 m/s. The following conversion from carbon sp- to more stable sp 2-type bonds heats up the carbon material above 3000 K. During this process, the nested carbon layer self-anneals via a graphitic mono-layer into a conjunct array of particles with a dimension about 10 nm.

Scaling of counter-current imbibition recovery curves using artificial neural networks

NASA Astrophysics Data System (ADS)

Jafari, Iman; Masihi, Mohsen; Nasiri Zarandi, Masoud

2018-06-01

Scaling imbibition curves are of great importance in the characterization and simulation of oil production from naturally fractured reservoirs. Different parameters such as matrix porosity and permeability, oil and water viscosities, matrix dimensions, and oil/water interfacial tensions have an effective on the imbibition process. Studies on the scaling imbibition curves along with the consideration of different assumptions have resulted in various scaling equations. In this work, using an artificial neural network (ANN) method, a novel technique is presented for scaling imbibition recovery curves, which can be used for scaling the experimental and field-scale imbibition cases. The imbibition recovery curves for training and testing the neural network were gathered through the simulation of different scenarios using a commercial reservoir simulator. In this ANN-based method, six parameters were assumed to have an effect on the imbibition process and were considered as the inputs for training the network. Using the ‘Bayesian regularization’ training algorithm, the network was trained and tested. Training and testing phases showed superior results in comparison with the other scaling methods. It is concluded that using the new technique is useful for scaling imbibition recovery curves, especially for complex cases, for which the common scaling methods are not designed.

Strategies for global optimization in photonics design.

PubMed

Vukovic, Ana; Sewell, Phillip; Benson, Trevor M

2010-10-01

This paper reports on two important issues that arise in the context of the global optimization of photonic components where large problem spaces must be investigated. The first is the implementation of a fast simulation method and associated matrix solver for assessing particular designs and the second, the strategies that a designer can adopt to control the size of the problem design space to reduce runtimes without compromising the convergence of the global optimization tool. For this study an analytical simulation method based on Mie scattering and a fast matrix solver exploiting the fast multipole method are combined with genetic algorithms (GAs). The impact of the approximations of the simulation method on the accuracy and runtime of individual design assessments and the consequent effects on the GA are also examined. An investigation of optimization strategies for controlling the design space size is conducted on two illustrative examples, namely, 60° and 90° waveguide bends based on photonic microstructures, and their effectiveness is analyzed in terms of a GA's ability to converge to the best solution within an acceptable timeframe. Finally, the paper describes some particular optimized solutions found in the course of this work.

Measurement uncertainty and feasibility study of a flush airdata system for a hypersonic flight experiment

NASA Technical Reports Server (NTRS)

Whitmore, Stephen A.; Moes, Timothy R.

1994-01-01

Presented is a feasibility and error analysis for a hypersonic flush airdata system on a hypersonic flight experiment (HYFLITE). HYFLITE heating loads make intrusive airdata measurement impractical. Although this analysis is specifically for the HYFLITE vehicle and trajectory, the problems analyzed are generally applicable to hypersonic vehicles. A layout of the flush-port matrix is shown. Surface pressures are related airdata parameters using a simple aerodynamic model. The model is linearized using small perturbations and inverted using nonlinear least-squares. Effects of various error sources on the overall uncertainty are evaluated using an error simulation. Error sources modeled include boundarylayer/viscous interactions, pneumatic lag, thermal transpiration in the sensor pressure tubing, misalignment in the matrix layout, thermal warping of the vehicle nose, sampling resolution, and transducer error. Using simulated pressure data for input to the estimation algorithm, effects caused by various error sources are analyzed by comparing estimator outputs with the original trajectory. To obtain ensemble averages the simulation is run repeatedly and output statistics are compiled. Output errors resulting from the various error sources are presented as a function of Mach number. Final uncertainties with all modeled error sources included are presented as a function of Mach number.

Comparison of TiO2 photocatalysis, electrochemically assisted Fenton reaction and direct electrochemistry for simulation of phase I metabolism reactions of drugs.

PubMed

Ruokolainen, Miina; Gul, Turan; Permentier, Hjalmar; Sikanen, Tiina; Kostiainen, Risto; Kotiaho, Tapio

2016-02-15

The feasibility of titanium dioxide (TiO2) photocatalysis, electrochemically assisted Fenton reaction (EC-Fenton) and direct electrochemical oxidation (EC) for simulation of phase I metabolism of drugs was studied by comparing the reaction products of buspirone, promazine, testosterone and 7-ethoxycoumarin with phase I metabolites of the same compounds produced in vitro by human liver microsomes (HLM). Reaction products were analysed by UHPLC-MS. TiO2 photocatalysis simulated the in vitro phase I metabolism in HLM more comprehensively than did EC-Fenton or EC. Even though TiO2 photocatalysis, EC-Fenton and EC do not allow comprehensive prediction of phase I metabolism, all three methods produce several important metabolites without the need for demanding purification steps to remove the biological matrix. Importantly, TiO2 photocatalysis produces aliphatic and aromatic hydroxylation products where direct EC fails. Furthermore, TiO2 photocatalysis is an extremely rapid, simple and inexpensive way to generate oxidation products in a clean matrix and the reaction can be simply initiated and quenched by switching the UV lamp on/off. Copyright © 2015 Elsevier B.V. All rights reserved.

Polarimetric Radar Characteristics of Simulated and Observed Intense Convection Between Continental and Maritime Environment

NASA Astrophysics Data System (ADS)

Matsui, T.; Dolan, B.; Tao, W. K.; Rutledge, S. A.; Iguchi, T.; Barnum, J. I.; Lang, S. E.

2017-12-01

This study presents polarimetric radar characteristics of intense convective cores derived from observations as well as a polarimetric-radar simulator from cloud resolving model (CRM) simulations from Midlatitude Continental Convective Clouds Experiment (MC3E) May 23 case over Oklahoma and a Tropical Warm Pool-International Cloud Experiment (TWP-ICE) Jan 23 case over Darwin, Australia to highlight the contrast between continental and maritime convection. The POLArimetric Radar Retrieval and Instrument Simulator (POLARRIS) is a state-of-art T-matrix-Mueller-Matrix-based polarimetric radar simulator that can generate synthetic polarimetric radar signals (reflectivity, differential reflectivity, specific differential phase, co-polar correlation) as well as synthetic radar retrievals (precipitation, hydrometeor type, updraft velocity) through the consistent treatment of cloud microphysics and dynamics from CRMs. The Weather Research and Forecasting (WRF) model is configured to simulate continental and maritime severe storms over the MC3E and TWP-ICE domains with the Goddard bulk 4ICE single-moment microphysics and HUCM spectra-bin microphysics. Various statistical diagrams of polarimetric radar signals, hydrometeor types, updraft velocity, and precipitation intensity are investigated for convective and stratiform precipitation regimes and directly compared between MC3E and TWP-ICE cases. The result shows MC3E convection is characterized with very strong reflectivity (up to 60dBZ), slight negative differential reflectivity (-0.8 0 dB) and near-zero specific differential phase above the freezing levels. On the other hand, TWP-ICE convection shows strong reflectivity (up to 50dBZ), slight positive differential reflectivity (0 1.0 dB) and differential phase (0 0.8 dB/km). Hydrometeor IDentification (HID) algorithm from the observation and simulations detect hail-dominant convection core in MC3E, while graupel-dominant convection core in TWP-ICE. This land-ocean contrast agrees with the previous studies using the radar and radiometer signals from TRMM satellite climatology associated with warm-cloud depths and vertical structure of buoyancy.

Methods of Technological Forecasting,

DTIC Science & Technology

1977-05-01

Trend Extrapolation Progress Curve Analogy Trend Correlation Substitution Analysis or Substitution Growth Curves Envelope Curve Advances in the State of...the Art Technological Mapping Contextual Mapping Matrix Input-Output Analysis Mathematical Models Simulation Models Dynamic Modelling. CHAPTER IV...Generation Interaction between Needs and Possibilities Map of the Technological Future — (‘ross- Impact Matri x Discovery Matrix Morphological Analysis

Generating Nonnormal Multivariate Data Using Copulas: Applications to SEM

ERIC Educational Resources Information Center

Mair, Patrick; Satorra, Albert; Bentler, Peter M.

2012-01-01

This article develops a procedure based on copulas to simulate multivariate nonnormal data that satisfy a prespecified variance-covariance matrix. The covariance matrix used can comply with a specific moment structure form (e.g., a factor analysis or a general structural equation model). Thus, the method is particularly useful for Monte Carlo…

Calculating the permeability coefficients of mixed matrix membranes of polydimethylsiloxane and silicalite crystals to various ethanol-water solutions using molecular simulations.

EPA Science Inventory

The permeability coefficients of mixed matrix membranes of polydimethylsiloxane (PDMS) and silicalite crystal are taken as the sum of the permeability coefficients of membrane components each weighted by their associated mass fraction. The permeability coefficient of a membrane c...

Characterization and modeling of three-dimensional self-healing shape memory alloy-reinforced metal-matrix composites

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

Zhu, Pingping; Cui, Zhiwei; Kesler, Michael S.

In this paper, three-dimensional metal-matrix composites (MMCs) reinforced by shape memory alloy (SMA) wires are modeled and simulated, by adopting an SMA constitutive model accounting for elastic deformation, phase transformation and plastic behavior. A modeling method to create composites with pre-strained SMA wires is also proposed to improve the self-healing ability. Experimental validation is provided with a composite under three-point bending. This modeling method is applied in a series of finite element simulations to investigate the self-healing effects in pre-cracked composites, especially the role of the SMA reinforcement, the softening property of the matrix, and the effect of pre-strain inmore » the SMA. The results demonstrate that SMA reinforcements provide stronger shape recovery ability than other, non-transforming materials. The softening property of the metallic matrix and the pre-strain in SMA are also beneficial to help crack closure and healing. This modeling approach can serve as an efficient tool to design SMA-reinforced MMCs with optimal self-healing properties that have potential applications in components needing a high level of reliability.« less

Experimental Verification of Computational Models for Laminated Composites

NASA Technical Reports Server (NTRS)

Harris, Charles E.; Coats, Timothy W.; Glaessgen, Edward H.

1999-01-01

The objective of the research reported herein is to develop a progressive damage methodology capable of predicting the residual strength of continuous fiber-reinforced, laminated, polymer matrix composites with through-penetration damage. The fracture behavior of center-notch tension panels with thin crack-like slits was studied. Since fibers are the major load-carrying constituent in polymer matrix composites, predicting the residual strength of a laminate requires a criterion for fiber fracture. The effects on fiber strain due to other damage mechanisms such as matrix cracking and delaminations must also be modeled. Therefore, the research herein examines the damage mechanisms involved in translaminate fracture and identifies the toughening mechanisms responsible for damage growth resistance in brittle epoxy matrix systems. The mechanics of matrix cracking and fiber fracture are discussed as is the mathematical framework for the progressive damage model developed by the authors. The progressive damage analysis algorithms have been implemented into a general purpose finite element code developed by NASA, the Computational Structural Mechanics Testbed (COMET). Damage growth is numerically simulated and the analytical residual strength predictions are compared to experimental results for a variety of notched panel configurations and materials systems.

Mapping the coupled role of structure and materials in mechanics of platelet-matrix composites

NASA Astrophysics Data System (ADS)

Farzanian, Shafee; Shahsavari, Rouzbeh

2018-03-01

Despite significant progresses on understanding and mimicking the delicate nano/microstructure of biomaterials such as nacre, decoding the indistinguishable merger of materials and structures in controlling the tradeoff in mechanical properties has been long an engineering pursuit. Herein, we focus on an archetype platelet-matrix composite and perform ∼400 nonlinear finite element simulations to decode the complex interplay between various structural features and material characteristics in conferring the balance of mechanical properties. We study various combinatorial models expressed by four key dimensionless parameters, i.e. characteristic platelet length, matrix plasticity, platelet dissimilarity, and overlap offset, whose effects are all condensed in a new unifying parameter, defined as the multiplication of strength, toughness, and stiffness over composite volume. This parameter, which maximizes at a critical characteristic length, controls the transition from intrinsic toughening (matrix plasticity driven without crack growths) to extrinsic toughening phenomena involving progressive crack propagations. This finding, combined with various abstract volumetric and radar plots, will not only shed light on decoupling the complex role of structure and materials on mechanical performance and their trends, but provides important guidelines for designing lightweight staggered platelet-matrix composites while ensuring the best (balance) of their mechanical properties.

Optimal generalized multistep integration formulae for real-time digital simulation

NASA Technical Reports Server (NTRS)

Moerder, D. D.; Halyo, N.

1985-01-01

The problem of discretizing a dynamical system for real-time digital simulation is considered. Treating the system and its simulation as stochastic processes leads to a statistical characterization of simulator fidelity. A plant discretization procedure based on an efficient matrix generalization of explicit linear multistep discrete integration formulae is introduced, which minimizes a weighted sum of the mean squared steady-state and transient error between the system and simulator outputs.

Polarimetric imaging of turbid inhomogeneous slab media based on backscattering using a pencil beam for illumination: Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Otsuki, Soichi

2018-04-01

Polarimetric imaging of absorbing, strongly scattering, or birefringent inclusions is investigated in a negligibly absorbing, moderately scattering, and isotropic slab medium. It was proved that the reduced effective scattering Mueller matrix is exactly calculated from experimental or simulated raw matrices even if the medium is anisotropic and/or heterogeneous, or the outgoing light beam exits obliquely to the normal of the slab surface. The calculation also gives a reasonable approximation of the reduced matrix using a light beam with a finite diameter for illumination. The reduced matrix was calculated using a Monte Carlo simulation and was factorized in two dimensions by the Lu-Chipman polar decomposition. The intensity of backscattered light shows clear and modestly clear differences for absorbing and strongly scattering inclusions, respectively, whereas it shows no difference for birefringent inclusions. Conversely, some polarization parameters, for example, the selective depolarization coefficients exhibit only a slight difference for the absorbing inclusions, whereas they showed clear difference for the strongly scattering or birefringent inclusions. Moreover, these quantities become larger with increasing the difference in the optical properties of the inclusions relative to the surrounding medium. However, it is difficult to recognize inclusions that buried at the depth deeper than 3 mm under the surface. Thus, the present technique can detect the approximate shape and size of these inclusions, and considering the depth where inclusions lie, estimate their optical properties. This study reveals the possibility of the polarization-sensitive imaging of turbid inhomogeneous media using a pencil beam for illumination.

Tranpsort phenomena in solidification processing of functionally graded materials

NASA Astrophysics Data System (ADS)

Gao, Juwen

A combined numerical and experimental study of the transport phenomena during solidification processing of metal matrix composite functionally graded materials (FGMs) is conducted in this work. A multiphase transport model for the solidification of metal-matrix composite FGMs has been developed that accounts for macroscopic particle segregation due to liquid-particle flow and particle-solid interactions. An experimental study has also been conducted to gain physical insight as well as to validate the model. A novel method to in-situ measure the particle volume fraction using fiber optic probes is developed for transparent analogue solidification systems. The model is first applied to one-dimensional pure matrix FGM solidification under gravity or centrifugal field and is extensively validated against the experimental results. The mechanisms for the formation of particle concentration gradient are identified. Two-dimensional solidification of pure matrix FGM with convection is then studied using the model as well as experiments. The interaction among convection flow, solidification process and the particle transport is demonstrated. The results show the importance of convection in the particle concentration gradient formation. Then, simulations for alloy FGM solidification are carried out for unidirectional solidification as well as two-dimensional solidification with convection. The interplay among heat and species transport, convection and particle motion is investigated. Finally, future theoretical and experimental work is outlined.

Locating an imaging radar in Canada for identifying spaceborne objects

NASA Astrophysics Data System (ADS)

Schick, William G.

1992-12-01

This research presents a study of the maximal coverage p-median facility location problem as applied to the location of an imaging radar in Canada for imaging spaceborne objects. The classical mathematical formulation of the maximal coverage p-median problem is converted into network-flow with side constraint formulations that are developed using a scaled down version of the imaging radar location problem. Two types of network-flow with side constraint formulations are developed: a network using side constraints that simulates the gains in a generalized network; and a network resembling a multi-commodity flow problem that uses side constraints to force flow along identical arcs. These small formulations are expanded to encompass a case study using 12 candidate radar sites, and 48 satellites divided into three states. SAS/OR PROC NETFLOW was used to solve the network-flow with side constraint formulations. The case study show that potential for both formulations, although the simulated gains formulation encountered singular matrix computational difficulties as a result of the very organized nature of its side constraint matrix. The multi-commodity flow formulation, when combined with equi-distribution of flow constraints, provided solutions for various values of p, the number of facilities to be selected.

Accelerating wave propagation modeling in the frequency domain using Python

NASA Astrophysics Data System (ADS)

Jo, Sang Hoon; Park, Min Jun; Ha, Wan Soo

2017-04-01

Python is a dynamic programming language adopted in many science and engineering areas. We used Python to simulate wave propagation in the frequency domain. We used the Pardiso matrix solver to solve the impedance matrix of the wave equation. Numerical examples shows that Python with numpy consumes longer time to construct the impedance matrix using the finite element method when compared with Fortran; however we could reduce the time significantly to be comparable to that of Fortran using a simple Numba decorator.

Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix

NASA Astrophysics Data System (ADS)

Xie, Hang; Jiang, Feng; Tian, Heng; Zheng, Xiao; Kwok, Yanho; Chen, Shuguang; Yam, ChiYung; Yan, YiJing; Chen, Guanhua

2012-07-01

Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010), 10.1063/1.3475566], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.

The influence of preferential flow on pressure propagation and landslide triggering of the Rocca Pitigliana landslide

NASA Astrophysics Data System (ADS)

Shao, Wei; Bogaard, Thom; Bakker, Mark; Berti, Matteo

2016-12-01

The fast pore water pressure response to rain events is an important triggering factor for slope instability. The fast pressure response may be caused by preferential flow that bypasses the soil matrix. Currently, most of the hydro-mechanical models simulate pore water pressure using a single-permeability model, which cannot quantify the effects of preferential flow on pressure propagation and landslide triggering. Previous studies showed that a model based on the linear-diffusion equation can simulate the fast pressure propagation in near-saturated landslides such as the Rocca Pitigliana landslide. In such a model, the diffusion coefficient depends on the degree of saturation, which makes it difficult to use the model for predictions. In this study, the influence of preferential flow on pressure propagation and slope stability is investigated with a 1D dual-permeability model coupled with an infinite-slope stability approach. The dual-permeability model uses two modified Darcy-Richards equations to simultaneously simulate the matrix flow and preferential flow in hillslopes. The simulated pressure head is used in an infinite-slope stability analysis to identify the influence of preferential flow on the fast pressure response and landslide triggering. The dual-permeability model simulates the height and arrival of the pressure peak reasonably well. Performance of the dual-permeability model is as good as or better than the linear-diffusion model even though the dual-permeability model is calibrated for two single pulse rain events only, while the linear-diffusion model is calibrated for each rain event separately. In conclusion, the 1D dual-permeability model is a promising tool for landslides under similar conditions.

Mechanics of Platelet-Matrix Composites across Scales: Theory, Multiscale Modeling, and 3D Fabrication

NASA Astrophysics Data System (ADS)

Sakhavand, Navid

Many natural and biomimetic composites - such as nacre, silk and clay-polymer - exhibit a remarkable balance of strength, toughness, and/or stiffness, which call for a universal measure to quantify this outstanding feature given the platelet-matrix structure and material characteristics of the constituents. Analogously, there is an urgent need to quantify the mechanics of emerging electronic and photonic systems such as stacked heterostructures, which are composed of strong in-plane bonding networks but weak interplanar bonding matrices. In this regard, development of a universal composition-structure-property map for natural platelet-matrix composites, and stacked heterostructures opens up new doors for designing materials with superior mechanical performance. In this dissertation, a multiscale bottom-up approach is adopted to analyze and predict the mechanical properties of platelet-matrix composites. Design guidelines are provided by developing universally valid (across different length scales) diagrams for science-based engineering of numerous natural and synthetic platelet-matrix composites and stacked heterostructures while significantly broadening the spectrum of strategies for fabricating new composites with specific and optimized mechanical properties. First, molecular dynamics simulations are utilized to unravel the fundamental underlying physics and chemistry of the binding nature at the atomic-level interface of organic-inorganic composites. Polymer-cementitious composites are considered as case studies to understand bonding mechanism at the nanoscale and open up new venues for potential mechanical enhancement at the macro-scale. Next, sophisticated mathematical derivations based on elasticity and plasticity theories are presented to describe pre-crack (intrinsic) mechanical performance of platelet-matrix composites at the microscale. These derivations lead to developing a unified framework to construct series of universal composition-structure-property maps that decode the interplay between various geometries and inherent material features, encapsulated in a few dimensionless parameters. Finally, after crack mechanical properties (extrinsic) of platelet-matrix composites until ultimate failure of the material at the macroscale is investigated via combinatorial finite element simulations. The effect of different composition-structure-property parameters on mechanical properties synergies are depicted via 2D and 3D maps. 3D-printed specimens are fabricated and tested against the theoretical prediction. The combination of the presented diagrams and guidelines paves the path toward platelet-matrix composites and stacked-heterostructures with superior and optimized mechanical properties.

Analysis of the release process of phenylpropanolamine hydrochloride from ethylcellulose matrix granules II. effects of the binder solution on the release process.

PubMed

Fukui, Atsuko; Fujii, Ryuta; Yonezawa, Yorinobu; Sunada, Hisakazu

2004-03-01

The release properties of phenylpropanolamine hydrochloride (PPA) from ethylcellulose (EC) matrix granules prepared by an extrusion granulation method were examined. The release process could be divided into two parts; the first and second stages were analyzed by applying square-root time law and cube-root law equations, respectively. The validity of the treatments was confirmed by the fitness of a simulation curve with the measured curve. In the first stage, PPA was released from the gel layer of swollen EC in the matrix granules. In the second stage, the drug existing below the gel layer dissolved and was released through the gel layer. The effect of the binder solution on the release from EC matrix granules was also examined. The binder solutions were prepared from various EC and ethanol (EtOH) concentrations. The media changed from a good solvent to a poor solvent with decreasing EtOH concentration. The matrix structure changed from loose to compact with increasing EC concentration. The preferable EtOH concentration region was observed when the release process was easily predictable. The time and release ratio at the connection point of the simulation curves were also examined to determine the validity of the analysis.

Low percolation transitions in carbon nanotube networks dispersed in a polymer matrix: dielectric properties, simulations and experiments.

PubMed

Simoes, Ricardo; Silva, Jaime; Vaia, Richard; Sencadas, Vítor; Costa, Pedro; Gomes, João; Lanceros-Méndez, Senentxu

2009-01-21

The low concentration behaviour and the increase of the dielectric constant in carbon nanotubes/polymer nanocomposites near the percolation threshold are still not well understood. In this work, a numerical model has been developed which focuses on the effect of the inclusion of conductive fillers in a dielectric polymer matrix on the dielectric constant and the dielectric strength. Experiments have been carried out in carbon nanotubes/poly(vinylidene fluoride) nanocomposites in order to compare to the simulation results. This work shows how the critical concentration is related to the formation of capacitor networks and that these networks give rise to high variations in the electrical properties of the composites. Based on numerical studies, the dependence of the percolation transition on the preparation of the nanocomposite is discussed. Finally, based on numerical and experimental results, both ours and from other authors, the causes of anomalous percolation behaviour of the dielectric constant are identified.

Efficient tomography of a quantum many-body system

NASA Astrophysics Data System (ADS)

Lanyon, B. P.; Maier, C.; Holzäpfel, M.; Baumgratz, T.; Hempel, C.; Jurcevic, P.; Dhand, I.; Buyskikh, A. S.; Daley, A. J.; Cramer, M.; Plenio, M. B.; Blatt, R.; Roos, C. F.

2017-12-01

Quantum state tomography is the standard technique for estimating the quantum state of small systems. But its application to larger systems soon becomes impractical as the required resources scale exponentially with the size. Therefore, considerable effort is dedicated to the development of new characterization tools for quantum many-body states. Here we demonstrate matrix product state tomography, which is theoretically proven to allow for the efficient and accurate estimation of a broad class of quantum states. We use this technique to reconstruct the dynamical state of a trapped-ion quantum simulator comprising up to 14 entangled and individually controlled spins: a size far beyond the practical limits of quantum state tomography. Our results reveal the dynamical growth of entanglement and describe its complexity as correlations spread out during a quench: a necessary condition for future demonstrations of better-than-classical performance. Matrix product state tomography should therefore find widespread use in the study of large quantum many-body systems and the benchmarking and verification of quantum simulators and computers.

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

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

Brown, Judith Alice; Long, Kevin Nicholas

2018-05-01

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

Morphological and mechanical characterization of composite bone cement containing polymethylmethacrylate matrix functionalized with trimethoxysilyl and bioactive glass.

PubMed

Puska, Mervi; Moritz, Niko; Aho, Allan J; Vallittu, Pekka K

2016-06-01

Medical polymers of biostable nature (e.g. polymethylmetacrylate, PMMA) are widely used in various clinical applications. In this study, novel PMMA-based composite bone cement was prepared. Bioactive glass (BAG) particulate filler (30wt%) was added to enhance potentially the integration of bone to the cement. The polymer matrix was functionalized with trimethoxysilyl to achieve an interfacial bond between the matrix and the fillers of BAG. The amount of trimethoxysilyl in the monomer system varied from 0 to 75wt%. The effects of dry and wet (simulated body fluid, SBF at +37°C for 5 weeks) conditions were investigated. In total, 20 groups of specimens were prepared. The specimens were subjected to a destructive mechanical test in compression. Scanning electron microscopy (SEM) and micro-computed tomography (micro-CT) were used to study the surface and the three-dimensional morphology of the specimens. The results of the study indicated that the addition of trimethoxysilyl groups led to the formation of a hybrid polymer matrix which, in lower amounts (<10wt% of total weight), did not significantly affect the compression properties. However, when the specimens stored in dry and wet conditions were compared, the water sorption increased the compression strength (~5-10MPa per test group). At the same time, the water sorption also caused an evident porous structure formation for the specimens containing BAG and siloxane formation in the hybrid polymer matrix. Copyright © 2015 Elsevier Ltd. All rights reserved.

The matrix exponential in transient structural analysis

NASA Technical Reports Server (NTRS)

Minnetyan, Levon

1987-01-01

The primary usefulness of the presented theory is in the ability to represent the effects of high frequency linear response with accuracy, without requiring very small time steps in the analysis of dynamic response. The matrix exponential contains a series approximation to the dynamic model. However, unlike the usual analysis procedure which truncates the high frequency response, the approximation in the exponential matrix solution is in the time domain. By truncating the series solution to the matrix exponential short, the solution is made inaccurate after a certain time. Yet, up to that time the solution is extremely accurate, including all high frequency effects. By taking finite time increments, the exponential matrix solution can compute the response very accurately. Use of the exponential matrix in structural dynamics is demonstrated by simulating the free vibration response of multi degree of freedom models of cantilever beams.

Is a matrix exponential specification suitable for the modeling of spatial correlation structures?

PubMed Central

Strauß, Magdalena E.; Mezzetti, Maura; Leorato, Samantha

2018-01-01

This paper investigates the adequacy of the matrix exponential spatial specifications (MESS) as an alternative to the widely used spatial autoregressive models (SAR). To provide as complete a picture as possible, we extend the analysis to all the main spatial models governed by matrix exponentials comparing them with their spatial autoregressive counterparts. We propose a new implementation of Bayesian parameter estimation for the MESS model with vague prior distributions, which is shown to be precise and computationally efficient. Our implementations also account for spatially lagged regressors. We further allow for location-specific heterogeneity, which we model by including spatial splines. We conclude by comparing the performances of the different model specifications in applications to a real data set and by running simulations. Both the applications and the simulations suggest that the spatial splines are a flexible and efficient way to account for spatial heterogeneities governed by unknown mechanisms. PMID:29492375

Complex Langevin simulation of a random matrix model at nonzero chemical potential

NASA Astrophysics Data System (ADS)

Bloch, J.; Glesaaen, J.; Verbaarschot, J. J. M.; Zafeiropoulos, S.

2018-03-01

In this paper we test the complex Langevin algorithm for numerical simulations of a random matrix model of QCD with a first order phase transition to a phase of finite baryon density. We observe that a naive implementation of the algorithm leads to phase quenched results, which were also derived analytically in this article. We test several fixes for the convergence issues of the algorithm, in particular the method of gauge cooling, the shifted representation, the deformation technique and reweighted complex Langevin, but only the latter method reproduces the correct analytical results in the region where the quark mass is inside the domain of the eigenvalues. In order to shed more light on the issues of the methods we also apply them to a similar random matrix model with a milder sign problem and no phase transition, and in that case gauge cooling solves the convergence problems as was shown before in the literature.

Stress-strain analysis of a (0/90)sub 2 symmetric titanium matrix laminate subjected to a generic hypersonic flight profile

NASA Technical Reports Server (NTRS)

Mirdamadi, Massoud; Johnson, W. Steven

1992-01-01

Cross ply laminate behavior of Ti-15V-3Cr-3Al-3Sn (Ti-15-3) matrix reinforced with continuous silicon carbide fibers (SCS-6) subjected to a generic hypersonic flight profile was evaluated experimentally and analytically. Thermomechanical fatigue test techniques were developed to conduct a simulation of a generic hypersonic flight profile. A micromechanical analysis was used. The analysis predicts the stress-strain response of the laminate and of the constituents in each ply during thermal and mechanical cycling by using only constituent properties as input. The fiber was modeled using a thermo-viscoplastic constitutive relation. The fiber transverse modulus was reduced in the analysis to simulate the fiber matrix interface failure. Excellent correlation was found between measured and predicted laminate stress-strain response due to generic hypersonic flight profile when fiber debonding was modeled.

Geostatistical borehole image-based mapping of karst-carbonate aquifer pores

USGS Publications Warehouse

Michael Sukop,; Cunningham, Kevin J.

2016-01-01

Quantification of the character and spatial distribution of porosity in carbonate aquifers is important as input into computer models used in the calculation of intrinsic permeability and for next-generation, high-resolution groundwater flow simulations. Digital, optical, borehole-wall image data from three closely spaced boreholes in the karst-carbonate Biscayne aquifer in southeastern Florida are used in geostatistical experiments to assess the capabilities of various methods to create realistic two-dimensional models of vuggy megaporosity and matrix-porosity distribution in the limestone that composes the aquifer. When the borehole image data alone were used as the model training image, multiple-point geostatistics failed to detect the known spatial autocorrelation of vuggy megaporosity and matrix porosity among the three boreholes, which were only 10 m apart. Variogram analysis and subsequent Gaussian simulation produced results that showed a realistic conceptualization of horizontal continuity of strata dominated by vuggy megaporosity and matrix porosity among the three boreholes.

Improved Subcell Model for the Prediction of Braided Composite Response

NASA Technical Reports Server (NTRS)

Cater, Christopher R.; Xinran, Xiao; Goldberg, Robert K.; Kohlman, Lee W.

2013-01-01

In this work, the modeling of triaxially braided composites was explored through a semi-analytical discretization. Four unique subcells, each approximated by a "mosaic" stacking of unidirectional composite plies, were modeled through the use of layered-shell elements within the explicit finite element code LS-DYNA. Two subcell discretizations were investigated: a model explicitly capturing pure matrix regions, and a novel model which absorbed pure matrix pockets into neighboring tow plies. The in-plane stiffness properties of both models, computed using bottom-up micromechanics, correlated well to experimental data. The absorbed matrix model, however, was found to best capture out-of- plane flexural properties by comparing numerical simulations of the out-of-plane displacements from single-ply tension tests to experimental full field data. This strong correlation of out-of-plane characteristics supports the current modeling approach as a viable candidate for future work involving impact simulations.

Turbulent and Laminar Flow in Karst Conduits Under Unsteady Flow Conditions: Interpretation of Pumping Tests by Discrete Conduit-Continuum Modeling

NASA Astrophysics Data System (ADS)

Giese, M.; Reimann, T.; Bailly-Comte, V.; Maréchal, J.-C.; Sauter, M.; Geyer, T.

2018-03-01

Due to the duality in terms of (1) the groundwater flow field and (2) the discharge conditions, flow patterns of karst aquifer systems are complex. Estimated aquifer parameters may differ by several orders of magnitude from local (borehole) to regional (catchment) scale because of the large contrast in hydraulic parameters between matrix and conduit, their heterogeneity and anisotropy. One approach to deal with the scale effect problem in the estimation of hydraulic parameters of karst aquifers is the application of large-scale experiments such as long-term high-abstraction conduit pumping tests, stimulating measurable groundwater drawdown in both, the karst conduit system as well as the fractured matrix. The numerical discrete conduit-continuum modeling approach MODFLOW-2005 Conduit Flow Process Mode 1 (CFPM1) is employed to simulate laminar and nonlaminar conduit flow, induced by large-scale experiments, in combination with Darcian matrix flow. Effects of large-scale experiments were simulated for idealized settings. Subsequently, diagnostic plots and analyses of different fluxes are applied to interpret differences in the simulated conduit drawdown and general flow patterns. The main focus is set on the question to which extent different conduit flow regimes will affect the drawdown in conduit and matrix depending on the hydraulic properties of the conduit system, i.e., conduit diameter and relative roughness. In this context, CFPM1 is applied to investigate the importance of considering turbulent conditions for the simulation of karst conduit flow. This work quantifies the relative error that results from assuming laminar conduit flow for the interpretation of a synthetic large-scale pumping test in karst.

Assessment of CO2 Storage Potential in Naturally Fractured Reservoirs With Dual-Porosity Models

NASA Astrophysics Data System (ADS)

March, Rafael; Doster, Florian; Geiger, Sebastian

2018-03-01

Naturally Fractured Reservoirs (NFR's) have received little attention as potential CO2 storage sites. Two main facts deter from storage projects in fractured reservoirs: (1) CO2 tends to be nonwetting in target formations and capillary forces will keep CO2 in the fractures, which typically have low pore volume; and (2) the high conductivity of the fractures may lead to increased spatial spreading of the CO2 plume. Numerical simulations are a powerful tool to understand the physics behind brine-CO2 flow in NFR's. Dual-porosity models are typically used to simulate multiphase flow in fractured formations. However, existing dual-porosity models are based on crude approximations of the matrix-fracture fluid transfer processes and often fail to capture the dynamics of fluid exchange accurately. Therefore, more accurate transfer functions are needed in order to evaluate the CO2 transfer to the matrix. This work presents an assessment of CO2 storage potential in NFR's using dual-porosity models. We investigate the impact of a system of fractures on storage in a saline aquifer, by analyzing the time scales of brine drainage by CO2 in the matrix blocks and the maximum CO2 that can be stored in the rock matrix. A new model to estimate drainage time scales is developed and used in a transfer function for dual-porosity simulations. We then analyze how injection rates should be limited in order to avoid early spill of CO2 (lost control of the plume) on a conceptual anticline model. Numerical simulations on the anticline show that naturally fractured reservoirs may be used to store CO2.

High Temperature Deformation Mechanism in Hierarchical and Single Precipitate Strengthened Ferritic Alloys by In Situ Neutron Diffraction Studies.

PubMed

Song, Gian; Sun, Zhiqian; Li, Lin; Clausen, Bjørn; Zhang, Shu Yan; Gao, Yanfei; Liaw, Peter K

2017-04-07

The ferritic Fe-Cr-Ni-Al-Ti alloys strengthened by hierarchical-Ni 2 TiAl/NiAl or single-Ni 2 TiAl precipitates have been developed and received great attentions due to their superior creep resistance, as compared to conventional ferritic steels. Although the significant improvement of the creep resistance is achieved in the hierarchical-precipitate-strengthened ferritic alloy, the in-depth understanding of its high-temperature deformation mechanisms is essential to further optimize the microstructure and mechanical properties, and advance the development of the creep resistant materials. In the present study, in-situ neutron diffraction has been used to investigate the evolution of elastic strain of constitutive phases and their interactions, such as load-transfer/load-relaxation behavior between the precipitate and matrix, during tensile deformation and stress relaxation at 973 K, which provide the key features in understanding the governing deformation mechanisms. Crystal-plasticity finite-element simulations were employed to qualitatively compare the experimental evolution of the elastic strain during tensile deformation at 973 K. It was found that the coherent elastic strain field in the matrix, created by the lattice misfit between the matrix and precipitate phases for the hierarchical-precipitate-strengthened ferritic alloy, is effective in reducing the diffusional relaxation along the interface between the precipitate and matrix phases, which leads to the strong load-transfer capability from the matrix to precipitate.

Determination of the hydrodynamic friction matrix for various anisotropic particles

NASA Astrophysics Data System (ADS)

Kraft, Daniela; Wittkowksi, Raphael; Löwen, Hartmut; Pine, David

2013-03-01

The relationship between the shape of a colloidal particle and its Brownian motion can be captured by the hydrodynamic friction matrix. It fully describes the translational and rotational diffusion along the particle's main axes as well as the coupling between rotational and translational diffusion. We observed a wide variety of anisotropic colloidal particles with confocal microscopy and calculated the hydrodynamic friction matrix from the particle trajectories. We find that symmetries in the particle shape are reflected in the entries of the friction matrix. We compare our experimentally obtained results with numerical simulations and theoretical predictions. Financial support through a Rubicon grant by the Netherlands Organisation for Scientific Research.

Nonlinear behavior of matrix-inclusion composites under high confining pressure: application to concrete and mortar

NASA Astrophysics Data System (ADS)

Le, Tuan Hung; Dormieux, Luc; Jeannin, Laurent; Burlion, Nicolas; Barthélémy, Jean-François

2008-08-01

This paper is devoted to a micromechanics-based simulation of the response of concrete to hydrostatic and oedometric compressions. Concrete is described as a composite made up of a cement matrix in which rigid inclusions are embedded. The focus is put on the role of the interface between matrix and inclusion which represent the interfacial transition zone (ITZ). A plastic behavior is considered for both the matrix and the interfaces. The effective response of the composite is derived from the modified secant method adapted to the situation of imperfect interfaces. To cite this article: T.H. Le et al., C. R. Mecanique 336 (2008).

Search for promising compositions for developing new multiphase casting alloys based on Al-Cu-Mg matrix using thermodynamic calculations and mathematic simulation

NASA Astrophysics Data System (ADS)

Zolotorevskii, V. S.; Pozdnyakov, A. V.; Churyumov, A. Yu.

2012-11-01

A calculation-experimental study is carried out to improve the concept of searching for new alloying systems in order to develop new casting alloys using mathematical simulation methods in combination with thermodynamic calculations. The results show the high effectiveness of the applied methods. The real possibility of selecting the promising compositions with the required set of casting and mechanical properties is exemplified by alloys with thermally hardened Al-Cu and Al-Cu-Mg matrices, as well as poorly soluble additives that form eutectic components using mainly the calculation study methods and the minimum number of experiments.

Dynamic SPECT reconstruction from few projections: a sparsity enforced matrix factorization approach

NASA Astrophysics Data System (ADS)

Ding, Qiaoqiao; Zan, Yunlong; Huang, Qiu; Zhang, Xiaoqun

2015-02-01

The reconstruction of dynamic images from few projection data is a challenging problem, especially when noise is present and when the dynamic images are vary fast. In this paper, we propose a variational model, sparsity enforced matrix factorization (SEMF), based on low rank matrix factorization of unknown images and enforced sparsity constraints for representing both coefficients and bases. The proposed model is solved via an alternating iterative scheme for which each subproblem is convex and involves the efficient alternating direction method of multipliers (ADMM). The convergence of the overall alternating scheme for the nonconvex problem relies upon the Kurdyka-Łojasiewicz property, recently studied by Attouch et al (2010 Math. Oper. Res. 35 438) and Attouch et al (2013 Math. Program. 137 91). Finally our proof-of-concept simulation on 2D dynamic images shows the advantage of the proposed method compared to conventional methods.

Determination of matrix composition based on solute-solute nearest-neighbor distances in atom probe tomography.

PubMed

De Geuser, F; Lefebvre, W

2011-03-01

In this study, we propose a fast automatic method providing the matrix concentration in an atom probe tomography (APT) data set containing two phases or more. The principle of this method relies on the calculation of the relative amount of isolated solute atoms (i.e., not surrounded by a similar solute atom) as a function of a distance d in the APT reconstruction. Simulated data sets have been generated to test the robustness of this new tool and demonstrate that rapid and reproducible results can be obtained without the need of any user input parameter. The method has then been successfully applied to a ternary Al-Zn-Mg alloy containing a fine dispersion of hardening precipitates. The relevance of this method for direct estimation of matrix concentration is discussed and compared with the existing methodologies. Copyright © 2010 Wiley-Liss, Inc.

Output-Feedback Control of Unknown Linear Discrete-Time Systems With Stochastic Measurement and Process Noise via Approximate Dynamic Programming.

PubMed

Wang, Jun-Sheng; Yang, Guang-Hong

2017-07-25

This paper studies the optimal output-feedback control problem for unknown linear discrete-time systems with stochastic measurement and process noise. A dithered Bellman equation with the innovation covariance matrix is constructed via the expectation operator given in the form of a finite summation. On this basis, an output-feedback-based approximate dynamic programming method is developed, where the terms depending on the innovation covariance matrix are available with the aid of the innovation covariance matrix identified beforehand. Therefore, by iterating the Bellman equation, the resulting value function can converge to the optimal one in the presence of the aforementioned noise, and the nearly optimal control laws are delivered. To show the effectiveness and the advantages of the proposed approach, a simulation example and a velocity control experiment on a dc machine are employed.

Diagonalizing controller for a superconducting six-axis accelerometer

NASA Astrophysics Data System (ADS)

Bachrach, B.; Canavan, E. R.; Levine, W. S.

A relatively simple MIMO (multiple input, multiple output) controller which converts an instrument with a nondiagonally dominant transfer function matrix into a strongly diagonally dominant device is developed. The instrument, which uses inductance bridges to sense the position of a magnetically levitated superconducting mass, has very lightly damped resonances and fairly strong cross coupling. By taking advantage of the particular structure of the instrument's transfer function matrix, it is possible to develop a relatively simple controller which achieves the desired decoupling. This controller consists of two parts. The first part cancels the nondiagonal terms of the open-loop transfer function matrix, while the second part is simply a set of SISO (single input, single output) controllers. The stability of the closed-loop system is studied using Rosenbrock's INA (inverse Nyguist array) technique, which produces a simple set of conditions guaranteeing stability. Simulation of the closed-loop system indicates that it should easily achieve its performance goals.

Stiffening of fluid membranes due to thermal undulations: density-matrix renormalization-group study.

PubMed

Nishiyama, Yoshihiro

2002-12-01

It has been considered that the effective bending rigidity of fluid membranes should be reduced by thermal undulations. However, recent thorough investigation by Pinnow and Helfrich revealed the significance of measure factors for the partition sum. Accepting the local curvature as a statistical measure, they found that fluid membranes are stiffened macroscopically. In order to examine this remarkable idea, we performed extensive ab initio simulations for a fluid membrane. We set up a transfer matrix that is diagonalized by means of the density-matrix renormalization group. Our method has an advantage, in that it allows us to survey various statistical measures. As a consequence, we found that the effective bending rigidity flows toward strong coupling under the choice of local curvature as a statistical measure. On the contrary, for other measures such as normal displacement and tilt angle, we found a clear tendency toward softening.

A new iterative approach for multi-objective fault detection observer design and its application to a hypersonic vehicle

NASA Astrophysics Data System (ADS)

Huang, Di; Duan, Zhisheng

2018-03-01

This paper addresses the multi-objective fault detection observer design problems for a hypersonic vehicle. Owing to the fact that parameters' variations, modelling errors and disturbances are inevitable in practical situations, system uncertainty is considered in this study. By fully utilising the orthogonal space information of output matrix, some new understandings are proposed for the construction of Lyapunov matrix. Sufficient conditions for the existence of observers to guarantee the fault sensitivity and disturbance robustness in infinite frequency domain are presented. In order to further relax the conservativeness, slack matrices are introduced to fully decouple the observer gain with the Lyapunov matrices in finite frequency range. Iterative linear matrix inequality algorithms are proposed to obtain the solutions. The simulation examples which contain a Monte Carlo campaign illustrate that the new methods can effectively reduce the design conservativeness compared with the existing methods.

Application of principal component analysis in protein unfolding: an all-atom molecular dynamics simulation study.

PubMed

Das, Atanu; Mukhopadhyay, Chaitali

2007-10-28

We have performed molecular dynamics (MD) simulation of the thermal denaturation of one protein and one peptide-ubiquitin and melittin. To identify the correlation in dynamics among various secondary structural fragments and also the individual contribution of different residues towards thermal unfolding, principal component analysis method was applied in order to give a new insight to protein dynamics by analyzing the contribution of coefficients of principal components. The cross-correlation matrix obtained from MD simulation trajectory provided important information regarding the anisotropy of backbone dynamics that leads to unfolding. Unfolding of ubiquitin was found to be a three-state process, while that of melittin, though smaller and mostly helical, is more complicated.

Application of principal component analysis in protein unfolding: An all-atom molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Das, Atanu; Mukhopadhyay, Chaitali

2007-10-01

We have performed molecular dynamics (MD) simulation of the thermal denaturation of one protein and one peptide—ubiquitin and melittin. To identify the correlation in dynamics among various secondary structural fragments and also the individual contribution of different residues towards thermal unfolding, principal component analysis method was applied in order to give a new insight to protein dynamics by analyzing the contribution of coefficients of principal components. The cross-correlation matrix obtained from MD simulation trajectory provided important information regarding the anisotropy of backbone dynamics that leads to unfolding. Unfolding of ubiquitin was found to be a three-state process, while that of melittin, though smaller and mostly helical, is more complicated.

Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations.

PubMed

Mermigkis, Panagiotis G; Tsalikis, Dimitrios G; Mavrantzas, Vlasis G

2015-10-28

A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrix and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, D(eff), of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, D(eff) is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for D(eff) as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on D(eff) (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate times and correlated them with the time needed for penetrant water molecules to explore the available large, fast-diffusing CNT pores before Fickian diffusion is reached.

Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Mermigkis, Panagiotis G.; Tsalikis, Dimitrios G.; Mavrantzas, Vlasis G.

2015-10-01

A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrix and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, Deff, of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, Deff is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for Deff as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on Deff (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate times and correlated them with the time needed for penetrant water molecules to explore the available large, fast-diffusing CNT pores before Fickian diffusion is reached.

Molecular Simulation Study on Modification Mechanism of Red Mud Modified Asphalt

NASA Astrophysics Data System (ADS)

Tao, FU; Hui-ming, BAO; xing-xing, Duan

2017-12-01

This article used red mud, the aluminum industrial wastes, as modified asphalt material, through the study of the routine test of modified asphalt properties, and the micro test of electron microscope scanning, infrared spectrum and differential scanning calorimetry analysis etc. to discuss its performance and modification mechanism . The test results show that after mixing red mud, asphalt’s penetration index and 15 °C ductility reduced, softening point enhanced, thus the temperature sensitivity and high temperature stability of asphalt improved; Red mud after mixing the matrix asphalt, can form a uniform, stable and matrix asphalt blending system, and improve the asphalt’s thermal stability. Using molecular simulation technology to analyze the asphalt with the temperature change of energy and find in the process of asphalt melting, the largest is the key to influence on bituminous, and van der waals energy is small. It concludes that red mud -modified asphalt material is mainly controlled by bond energy, in order to obtain its favorable property of modification mechanism, red mud of senior activation and molecular bond energy of asphalt is needed to be enhanced.The results of molecular simulation show that the main component of hematite in red mud is the most adsorbed in the asphalt, the asphaltene is the second, the colloid is the worst, but the adsorption capacity of the colloid is the highest.

A FSI-based structural approach for micromechanical characterization of adipose tissue

NASA Astrophysics Data System (ADS)

Seyfi, Behzad; Sabzalinejad, Masoumeh; Haddad, Seyed M. H.; Fatouraee, Nasser; Samani, Abbas

2017-03-01

This paper presents a novel computational method for micromechanical modeling of adipose tissue. The model can be regarded as the first step for developing an inversion based framework that uses adipose stiffness data obtained from elastography to determine its microstructural alterations. Such information can be used as biomarkers for diseases associated with adipose tissue microstructure alteration (e.g. adipose tissue fibrosis and inflammation in obesity). In contrast to previous studies, the presented model follows a multiphase structure which accounts for both solid and fluid components as well as their mechanical interaction. In the model, the lipid droplets and extracellular matrix were considered as the fluid and solid phase, respectively. As such, the fluid-structure interaction (FSI) problem was solved using finite element method. In order to gain insight into how microstructural characteristics influence the macro scale mechanical properties of the adipose tissue, a compression mechanical test was simulated using the FSI model and its results were fitted to corresponding experimental data. The simulation procedure was performed for adipocytes in healthy conditions while the stiffness of extracellular matrix in normal adipose tissue was found by varying it systematically within an optimization process until the simulation response agreed with experimental data. Results obtained in this study are encouraging and show the capability of the proposed model to capture adipose tissue macroscale mechanical behavior based on its microstructure under health and different pathological conditions.

SIERRA - A 3-D device simulator for reliability modeling

NASA Astrophysics Data System (ADS)

Chern, Jue-Hsien; Arledge, Lawrence A., Jr.; Yang, Ping; Maeda, John T.

1989-05-01

SIERRA is a three-dimensional general-purpose semiconductor-device simulation program which serves as a foundation for investigating integrated-circuit (IC) device and reliability issues. This program solves the Poisson and continuity equations in silicon under dc, transient, and small-signal conditions. Executing on a vector/parallel minisupercomputer, SIERRA utilizes a matrix solver which uses an incomplete LU (ILU) preconditioned conjugate gradient square (CGS, BCG) method. The ILU-CGS method provides a good compromise between memory size and convergence rate. The authors have observed a 5x to 7x speedup over standard direct methods in simulations of transient problems containing highly coupled Poisson and continuity equations such as those found in reliability-oriented simulations. The application of SIERRA to parasitic CMOS latchup and dynamic random-access memory single-event-upset studies is described.

METCAN demonstration manual, version 1.0

NASA Technical Reports Server (NTRS)

Lee, H.-J.; Murthy, P. L. N.

1992-01-01

The various features of the Metal Matrix Composite Analyzer (METCAN) computer program to simulate the high temperature nonlinear behavior of continuous fiber reinforced metal matrix composites are demonstrated. Different problems are used to demonstrate various capabilities of METCAN for both static and cyclic analyses. A complete description of the METCAN output file is also included to help interpret results.

Learning about Fossil Formation by Classroom Simulation.

ERIC Educational Resources Information Center

Schlenker, Richard M.; Yoshida, Sarah J.

1991-01-01

Activities in which students build their own simulations of fossils, using seashells, chicken bones, toy dinosaurs, or leaves as models and plaster of paris, sand, mud, clay, or a mixture of gravel and clay as a matrix are presented. Curriculum extensions are included. (KR)

A bias correction for covariance estimators to improve inference with generalized estimating equations that use an unstructured correlation matrix.

PubMed

Westgate, Philip M

2013-07-20

Generalized estimating equations (GEEs) are routinely used for the marginal analysis of correlated data. The efficiency of GEE depends on how closely the working covariance structure resembles the true structure, and therefore accurate modeling of the working correlation of the data is important. A popular approach is the use of an unstructured working correlation matrix, as it is not as restrictive as simpler structures such as exchangeable and AR-1 and thus can theoretically improve efficiency. However, because of the potential for having to estimate a large number of correlation parameters, variances of regression parameter estimates can be larger than theoretically expected when utilizing the unstructured working correlation matrix. Therefore, standard error estimates can be negatively biased. To account for this additional finite-sample variability, we derive a bias correction that can be applied to typical estimators of the covariance matrix of parameter estimates. Via simulation and in application to a longitudinal study, we show that our proposed correction improves standard error estimation and statistical inference. Copyright © 2012 John Wiley & Sons, Ltd.

Spectral analysis of the UFBG-based acousto—optical modulator in V-I transmission matrix formalism

NASA Astrophysics Data System (ADS)

Wu, Liang-Ying; Pei, Li; Liu, Chao; Wang, Yi-Qun; Weng, Si-Jun; Wang, Jian-Shuai

2014-11-01

In this study, the V-I transmission matrix formalism (V-I method) is proposed to analyze the spectrum characteristics of the uniform fiber Bragg grating (FBG)-based acousto—optic modulators (UFBG-AOM). The simulation results demonstrate that both the amplitude of the acoustically induced strain and the frequency of the acoustic wave (AW) have an effect on the spectrum. Additionally, the wavelength spacing between the primary reflectivity peak and the secondary reflectivity peak is proportional to the acoustic frequency with the ratio 0.1425 nm/MHz. Meanwhile, we compare the amount of calculation. For the FBG whose period is M, the calculation of the V-I method is 4 × (2M-1) in addition/subtraction, 8 × (2M - 1) in multiply/division and 2M in exponent arithmetic, which is almost a quarter of the multi-film method and transfer matrix (TM) method. The detailed analysis indicates that, compared with the conventional multi-film method and transfer matrix (TM) method, the V-I method is faster and less complex.

Solute transport in a single fracture involving an arbitrary length decay chain with rock matrix comprising different geological layers.

PubMed

Mahmoudzadeh, Batoul; Liu, Longcheng; Moreno, Luis; Neretnieks, Ivars

2014-08-01

A model is developed to describe solute transport and retention in fractured rocks. It accounts for advection along the fracture, molecular diffusion from the fracture to the rock matrix composed of several geological layers, adsorption on the fracture surface, adsorption in the rock matrix layers and radioactive decay-chains. The analytical solution, obtained for the Laplace-transformed concentration at the outlet of the flowing channel, can conveniently be transformed back to the time domain by the use of the de Hoog algorithm. This allows one to readily include it into a fracture network model or a channel network model to predict nuclide transport through channels in heterogeneous fractured media consisting of an arbitrary number of rock units with piecewise constant properties. More importantly, the simulations made in this study recommend that it is necessary to account for decay-chains and also rock matrix comprising at least two different geological layers, if justified, in safety and performance assessment of the repositories for spent nuclear fuel. Copyright © 2014 Elsevier B.V. All rights reserved.

Terahertz spectroscopic polarimetry of generalized anisotropic media composed of Archimedean spiral arrays: Experiments and simulations.

PubMed

Aschaffenburg, Daniel J; Williams, Michael R C; Schmuttenmaer, Charles A

2016-05-07

Terahertz time-domain spectroscopic polarimetry has been used to measure the polarization state of all spectral components in a broadband THz pulse upon transmission through generalized anisotropic media consisting of two-dimensional arrays of lithographically defined Archimedean spirals. The technique allows a full determination of the frequency-dependent, complex-valued transmission matrix and eigenpolarizations of the spiral arrays. Measurements were made on a series of spiral array orientations. The frequency-dependent transmission matrix elements as well as the eigenpolarizations were determined, and the eigenpolarizations were found be to elliptically corotating, as expected from their symmetry. Numerical simulations are in quantitative agreement with measured spectra.

Pulsed field gradients in simulations of one- and two-dimensional NMR spectra.

PubMed

Meresi, G H; Cuperlovic, M; Palke, W E; Gerig, J T

1999-03-01

A method for the inclusion of the effects of z-axis pulsed field gradients in computer simulations of an arbitrary pulsed NMR experiment with spin (1/2) nuclei is described. Recognizing that the phase acquired by a coherence following the application of a z-axis pulsed field gradient bears a fixed relation to its order and the spatial position of the spins in the sample tube, the sample is regarded as a collection of volume elements, each phase-encoded by a characteristic, spatially dependent precession frequency. The evolution of the sample's density matrix is thus obtained by computing the evolution of the density matrix for each volume element. Following the last gradient pulse, these density matrices are combined to form a composite density matrix which evolves through the rest of the experiment to yield the observable signal. This approach is implemented in a program which includes capabilities for rigorous inclusion of spin relaxation by dipole-dipole, chemical shift anisotropy, and random field mechanisms, plus the effects of arbitrary RF fields. Mathematical procedures for accelerating these calculations are described. The approach is illustrated by simulations of representative one- and two-dimensional NMR experiments. Copyright 1999 Academic Press.

Biomechanically based simulation of brain deformations for intraoperative image correction: coupling of elastic and fluid models

NASA Astrophysics Data System (ADS)

Hagemann, Alexander; Rohr, Karl; Stiehl, H. Siegfried

2000-06-01

In order to improve the accuracy of image-guided neurosurgery, different biomechanical models have been developed to correct preoperative images w.r.t. intraoperative changes like brain shift or tumor resection. All existing biomechanical models simulate different anatomical structures by using either appropriate boundary conditions or by spatially varying material parameter values, while assuming the same physical model for all anatomical structures. In general, this leads to physically implausible results, especially in the case of adjacent elastic and fluid structures. Therefore, we propose a new approach which allows to couple different physical models. In our case, we simulate rigid, elastic, and fluid regions by using the appropriate physical description for each material, namely either the Navier equation or the Stokes equation. To solve the resulting differential equations, we derive a linear matrix system for each region by applying the finite element method (FEM). Thereafter, the linear matrix systems are linked together, ending up with one overall linear matrix system. Our approach has been tested using synthetic as well as tomographic images. It turns out from experiments, that the integrated treatment of rigid, elastic, and fluid regions significantly improves the prediction results in comparison to a pure linear elastic model.

Measuring order in disordered systems and disorder in ordered systems: Random matrix theory for isotropic and nematic liquid crystals and its perspective on pseudo-nematic domains

NASA Astrophysics Data System (ADS)

Zhao, Yan; Stratt, Richard M.

2018-05-01

Surprisingly long-ranged intermolecular correlations begin to appear in isotropic (orientationally disordered) phases of liquid crystal forming molecules when the temperature or density starts to close in on the boundary with the nematic (ordered) phase. Indeed, the presence of slowly relaxing, strongly orientationally correlated, sets of molecules under putatively disordered conditions ("pseudo-nematic domains") has been apparent for some time from light-scattering and optical-Kerr experiments. Still, a fully microscopic characterization of these domains has been lacking. We illustrate in this paper how pseudo-nematic domains can be studied in even relatively small computer simulations by looking for order-parameter tensor fluctuations much larger than one would expect from random matrix theory. To develop this idea, we show that random matrix theory offers an exact description of how the probability distribution for liquid-crystal order parameter tensors converges to its macroscopic-system limit. We then illustrate how domain properties can be inferred from finite-size-induced deviations from these random matrix predictions. A straightforward generalization of time-independent random matrix theory also allows us to prove that the analogous random matrix predictions for the time dependence of the order-parameter tensor are similarly exact in the macroscopic limit, and that relaxation behavior of the domains can be seen in the breakdown of the finite-size scaling required by that random-matrix theory.

Application of conventional molecular dynamics simulation in evaluating the stability of apomyoglobin in urea solution

PubMed Central

Zhang, Dawei; Lazim, Raudah

2017-01-01

In this study, we had exploited the advancement in computer technology to determine the stability of four apomyoglobin variants namely wild type, E109A, E109G and G65A/G73A by conducting conventional molecular dynamics simulations in explicit urea solution. Variations in RMSD, native contacts and solvent accessible surface area of the apomyoglobin variants during the simulation were calculated to probe the effect of mutation on the overall conformation of the protein. Subsequently, the mechanism leading to the destabilization of the apoMb variants was studied through the calculation of correlation matrix, principal component analyses, hydrogen bond analyses and RMSF. The results obtained here correlate well with the study conducted by Baldwin and Luo which showed improved stability of apomyoglobin with E109A mutation and contrariwise for E109G and G65A/G73A mutation. These positive observations showcase the feasibility of exploiting MD simulation in determining protein stability prior to protein expression. PMID:28300210

Application of conventional molecular dynamics simulation in evaluating the stability of apomyoglobin in urea solution

NASA Astrophysics Data System (ADS)

Zhang, Dawei; Lazim, Raudah

2017-03-01

In this study, we had exploited the advancement in computer technology to determine the stability of four apomyoglobin variants namely wild type, E109A, E109G and G65A/G73A by conducting conventional molecular dynamics simulations in explicit urea solution. Variations in RMSD, native contacts and solvent accessible surface area of the apomyoglobin variants during the simulation were calculated to probe the effect of mutation on the overall conformation of the protein. Subsequently, the mechanism leading to the destabilization of the apoMb variants was studied through the calculation of correlation matrix, principal component analyses, hydrogen bond analyses and RMSF. The results obtained here correlate well with the study conducted by Baldwin and Luo which showed improved stability of apomyoglobin with E109A mutation and contrariwise for E109G and G65A/G73A mutation. These positive observations showcase the feasibility of exploiting MD simulation in determining protein stability prior to protein expression.

Application of conventional molecular dynamics simulation in evaluating the stability of apomyoglobin in urea solution.

PubMed

Zhang, Dawei; Lazim, Raudah

2017-03-16

In this study, we had exploited the advancement in computer technology to determine the stability of four apomyoglobin variants namely wild type, E109A, E109G and G65A/G73A by conducting conventional molecular dynamics simulations in explicit urea solution. Variations in RMSD, native contacts and solvent accessible surface area of the apomyoglobin variants during the simulation were calculated to probe the effect of mutation on the overall conformation of the protein. Subsequently, the mechanism leading to the destabilization of the apoMb variants was studied through the calculation of correlation matrix, principal component analyses, hydrogen bond analyses and RMSF. The results obtained here correlate well with the study conducted by Baldwin and Luo which showed improved stability of apomyoglobin with E109A mutation and contrariwise for E109G and G65A/G73A mutation. These positive observations showcase the feasibility of exploiting MD simulation in determining protein stability prior to protein expression.

The Covariance Adjustment Approaches for Combining Incomparable Cox Regressions Caused by Unbalanced Covariates Adjustment: A Multivariate Meta-Analysis Study.

PubMed

Dehesh, Tania; Zare, Najaf; Ayatollahi, Seyyed Mohammad Taghi

2015-01-01

Univariate meta-analysis (UM) procedure, as a technique that provides a single overall result, has become increasingly popular. Neglecting the existence of other concomitant covariates in the models leads to loss of treatment efficiency. Our aim was proposing four new approximation approaches for the covariance matrix of the coefficients, which is not readily available for the multivariate generalized least square (MGLS) method as a multivariate meta-analysis approach. We evaluated the efficiency of four new approaches including zero correlation (ZC), common correlation (CC), estimated correlation (EC), and multivariate multilevel correlation (MMC) on the estimation bias, mean square error (MSE), and 95% probability coverage of the confidence interval (CI) in the synthesis of Cox proportional hazard models coefficients in a simulation study. Comparing the results of the simulation study on the MSE, bias, and CI of the estimated coefficients indicated that MMC approach was the most accurate procedure compared to EC, CC, and ZC procedures. The precision ranking of the four approaches according to all above settings was MMC ≥ EC ≥ CC ≥ ZC. This study highlights advantages of MGLS meta-analysis on UM approach. The results suggested the use of MMC procedure to overcome the lack of information for having a complete covariance matrix of the coefficients.

Library reuse in a rapid development environment

NASA Technical Reports Server (NTRS)

Uhde, JO; Weed, Daniel; Gottlieb, Robert; Neal, Douglas

1995-01-01

The Aeroscience and Flight Mechanics Division (AFMD) established a Rapid Development Laboratory (RDL) to investigate and improve new 'rapid development' software production processes and refine the use of commercial, off-the-shelf (COTS) tools. These tools and processes take an avionics design project from initial inception through high fidelity, real-time, hardware-in-the-loop (HIL) testing. One central theme of a rapid development process is the use and integration of a variety of COTS tools: This paper discusses the RDL MATRIX(sub x)(R) libraries, as well as the techniques for managing and documenting these libraries. This paper also shows the methods used for building simulations with the Advanced Simulation Development System (ASDS) libraries, and provides metrics to illustrate the amount of reuse for five complete simulations. Combining ASDS libraries with MATRIX(sub x)(R) libraries is discussed.

Efficient Implementation of the Invariant Imbedding T-Matrix Method and the Separation of Variables Method Applied to Large Nonspherical Inhomogeneous Particles

NASA Technical Reports Server (NTRS)

Bi, Lei; Yang, Ping; Kattawar, George W.; Mishchenko, Michael I.

2012-01-01

Three terms, ''Waterman's T-matrix method'', ''extended boundary condition method (EBCM)'', and ''null field method'', have been interchangeable in the literature to indicate a method based on surface integral equations to calculate the T-matrix. Unlike the previous method, the invariant imbedding method (IIM) calculates the T-matrix by the use of a volume integral equation. In addition, the standard separation of variables method (SOV) can be applied to compute the T-matrix of a sphere centered at the origin of the coordinate system and having a maximal radius such that the sphere remains inscribed within a nonspherical particle. This study explores the feasibility of a numerical combination of the IIM and the SOV, hereafter referred to as the IIMþSOV method, for computing the single-scattering properties of nonspherical dielectric particles, which are, in general, inhomogeneous. The IIMþSOV method is shown to be capable of solving light-scattering problems for large nonspherical particles where the standard EBCM fails to converge. The IIMþSOV method is flexible and applicable to inhomogeneous particles and aggregated nonspherical particles (overlapped circumscribed spheres) representing a challenge to the standard superposition T-matrix method. The IIMþSOV computational program, developed in this study, is validated against EBCM simulated spheroid and cylinder cases with excellent numerical agreement (up to four decimal places). In addition, solutions for cylinders with large aspect ratios, inhomogeneous particles, and two-particle systems are compared with results from discrete dipole approximation (DDA) computations, and comparisons with the improved geometric-optics method (IGOM) are found to be quite encouraging.

Active and Passive 3D Vector Radiative Transfer with Preferentially-Aligned Ice Particles

NASA Astrophysics Data System (ADS)

Adams, I. S.; Munchak, S. J.; Pelissier, C.; Kuo, K. S.; Heymsfield, G. M.

2017-12-01

To support the observation of clouds and precipitation using combinations of radars and radiometers, a forward model capable of representing diverse sensing geometries for active and passive instruments is necessary for correctly interpreting and consistently combining multi-sensor measurements from ground-based, airborne, and spaceborne platforms. As such, the Atmospheric Radiative Transfer Simulator (ARTS) uses Monte Carlo integration to produce radar reflectivities and radiometric brightness temperatures for three-dimensional cloud and precipitation input fields. This radiative transfer framework is capable of efficiently sampling Gaussian antenna beams and fully accounting for multiple scattering. By relying on common ray-tracing tools, gaseous absorption models, and scattering properties, the model reproduces accurate and consistent radar and radiometer observables. While such a framework is an important component for simulating remote sensing observables, the key driver for self-consistent radiative transfer calculations of clouds and precipitation is scattering data. Research over the past decade has demonstrated that spheroidal models of frozen hydrometeors cannot accurately reproduce all necessary scattering properties at all desired frequencies. The discrete dipole approximation offers flexibility in calculating scattering for arbitrary particle geometries, but at great computational expense. When considering scattering for certain pristine ice particles, the Extended Boundary Condition Method, or T-Matrix, is much more computationally efficient; however, convergence for T-Matrix calculations fails at large size parameters and high aspect ratios. To address these deficiencies, we implemented the Invariant Imbedding T-Matrix Method (IITM). A brief overview of ARTS and IITM will be given, including details for handling preferentially-aligned hydrometeors. Examples highlighting the performance of the model for simulating space-based and airborne measurements will be offered, and some case studies showing the response to particle type and orientation will be presented. Simulations of polarized radar (Z, LDR, ZDR) and radiometer (Stokes I and Q) quantities will be used to demonstrate the capabilities of the model.

Temperature Dependence of Electrical Resistance of Woven Melt-Infiltrated SiCf/SiC Ceramic Matrix Composites

NASA Technical Reports Server (NTRS)

Appleby, Matthew P.; Morscher, Gregory N.; Zhu, Dongming

2016-01-01

Recent studies have successfully shown the use of electrical resistance (ER)measurements to monitor room temperature damage accumulation in SiC fiber reinforced SiC matrix composites (SiCf/SiC) Ceramic Matrix Composites (CMCs). In order to determine the feasibility of resistance monitoring at elevated temperatures, the present work investigates the temperature dependent electrical response of various MI (Melt Infiltrated)-CVI (Chemical Vapor Infiltrated) SiC/SiC composites containing Hi-Nicalon Type S, Tyranno ZMI and SA reinforcing fibers. Test were conducted using a commercially available isothermal testing apparatus as well as a novel, laser-based heating approach developed to more accurately simulate thermomechanical testing of CMCs. Secondly, a post-test inspection technique is demonstrated to show the effect of high-temperature exposure on electrical properties. Analysis was performed to determine the respective contribution of the fiber and matrix to the overall composite conductivity at elevated temperatures. It was concluded that because the silicon-rich matrix material dominates the electrical response at high temperature, ER monitoring would continue to be a feasible method for monitoring stress dependent matrix cracking of melt-infiltrated SiC/SiC composites under high temperature mechanical testing conditions. Finally, the effect of thermal gradients generated during localized heating of tensile coupons on overall electrical response of the composite is determined.

A matrix-based method of moments for fitting the multivariate random effects model for meta-analysis and meta-regression

PubMed Central

Jackson, Dan; White, Ian R; Riley, Richard D

2013-01-01

Multivariate meta-analysis is becoming more commonly used. Methods for fitting the multivariate random effects model include maximum likelihood, restricted maximum likelihood, Bayesian estimation and multivariate generalisations of the standard univariate method of moments. Here, we provide a new multivariate method of moments for estimating the between-study covariance matrix with the properties that (1) it allows for either complete or incomplete outcomes and (2) it allows for covariates through meta-regression. Further, for complete data, it is invariant to linear transformations. Our method reduces to the usual univariate method of moments, proposed by DerSimonian and Laird, in a single dimension. We illustrate our method and compare it with some of the alternatives using a simulation study and a real example. PMID:23401213

New algorithms for field-theoretic block copolymer simulations: Progress on using adaptive-mesh refinement and sparse matrix solvers in SCFT calculations

NASA Astrophysics Data System (ADS)

Sides, Scott; Jamroz, Ben; Crockett, Robert; Pletzer, Alexander

2012-02-01

Self-consistent field theory (SCFT) for dense polymer melts has been highly successful in describing complex morphologies in block copolymers. Field-theoretic simulations such as these are able to access large length and time scales that are difficult or impossible for particle-based simulations such as molecular dynamics. The modified diffusion equations that arise as a consequence of the coarse-graining procedure in the SCF theory can be efficiently solved with a pseudo-spectral (PS) method that uses fast-Fourier transforms on uniform Cartesian grids. However, PS methods can be difficult to apply in many block copolymer SCFT simulations (eg. confinement, interface adsorption) in which small spatial regions might require finer resolution than most of the simulation grid. Progress on using new solver algorithms to address these problems will be presented. The Tech-X Chompst project aims at marrying the best of adaptive mesh refinement with linear matrix solver algorithms. The Tech-X code PolySwift++ is an SCFT simulation platform that leverages ongoing development in coupling Chombo, a package for solving PDEs via block-structured AMR calculations and embedded boundaries, with PETSc, a toolkit that includes a large assortment of sparse linear solvers.

Analysis of the Space Shuttle main engine simulation

NASA Technical Reports Server (NTRS)

Deabreu-Garcia, J. Alex; Welch, John T.

1993-01-01

This is a final report on an analysis of the Space Shuttle Main Engine Program, a digital simulator code written in Fortran. The research was undertaken in ultimate support of future design studies of a shuttle life-extending Intelligent Control System (ICS). These studies are to be conducted by NASA Lewis Space Research Center. The primary purpose of the analysis was to define the means to achieve a faster running simulation, and to determine if additional hardware would be necessary for speeding up simulations for the ICS project. In particular, the analysis was to consider the use of custom integrators based on the Matrix Stability Region Placement (MSRP) method. In addition to speed of execution, other qualities of the software were to be examined. Among these are the accuracy of computations, the useability of the simulation system, and the maintainability of the program and data files. Accuracy involves control of truncation error of the methods, and roundoff error induced by floating point operations. It also involves the requirement that the user be fully aware of the model that the simulator is implementing.

A participatory approach to designing and enhancing integrated health information technology systems for veterans: protocol.

PubMed

Haun, Jolie N; Nazi, Kim M; Chavez, Margeaux; Lind, Jason D; Antinori, Nicole; Gosline, Robert M; Martin, Tracey L

2015-02-27

The Department of Veterans Affairs (VA) has developed health information technologies (HIT) and resources to improve veteran access to health care programs and services, and to support a patient-centered approach to health care delivery. To improve VA HIT access and meaningful use by veterans, it is necessary to understand their preferences for interacting with various HIT resources to accomplish health management related tasks and to exchange information. The objective of this paper was to describe a novel protocol for: (1) developing a HIT Digital Health Matrix Model; (2) conducting an Analytic Hierarchy Process called pairwise comparison to understand how and why veterans want to use electronic health resources to complete tasks related to health management; and (3) developing visual modeling simulations that depict veterans' preferences for using VA HIT to manage their health conditions and exchange health information. The study uses participatory research methods to understand how veterans prefer to use VA HIT to accomplish health management tasks within a given context, and how they would like to interact with HIT interfaces (eg, look, feel, and function) in the future. This study includes two rounds of veteran focus groups with self-administered surveys and visual modeling simulation techniques. This study will also convene an expert panel to assist in the development of a VA HIT Digital Health Matrix Model, so that both expert panel members and veteran participants can complete an Analytic Hierarchy Process, pairwise comparisons to evaluate and rank the applicability of electronic health resources for a series of health management tasks. This protocol describes the iterative, participatory, and patient-centered process for: (1) developing a VA HIT Digital Health Matrix Model that outlines current VA patient-facing platforms available to veterans, describing their features and relevant contexts for use; and (2) developing visual model simulations based on direct veteran feedback that depict patient preferences for enhancing the synchronization, integration, and standardization of VA patient-facing platforms. Focus group topics include current uses, preferences, facilitators, and barriers to using electronic health resources; recommendations for synchronizing, integrating, and standardizing VA HIT; and preferences on data sharing and delegation within the VA system. This work highlights the practical, technological, and personal factors that facilitate and inhibit use of current VA HIT, and informs an integrated system redesign. The Digital Health Matrix Model and visual modeling simulations use knowledge of veteran preferences and experiences to directly inform enhancements to VA HIT and provide a more holistic and integrated user experience. These efforts are designed to support the adoption and sustained use of VA HIT to support patient self-management and clinical care coordination in ways that are directly aligned with veteran preferences.

A Participatory Approach to Designing and Enhancing Integrated Health Information Technology Systems for Veterans: Protocol

PubMed Central

Nazi, Kim M; Chavez, Margeaux; Lind, Jason D; Antinori, Nicole; Gosline, Robert M; Martin, Tracey L

2015-01-01

Background The Department of Veterans Affairs (VA) has developed health information technologies (HIT) and resources to improve veteran access to health care programs and services, and to support a patient-centered approach to health care delivery. To improve VA HIT access and meaningful use by veterans, it is necessary to understand their preferences for interacting with various HIT resources to accomplish health management related tasks and to exchange information. Objective The objective of this paper was to describe a novel protocol for: (1) developing a HIT Digital Health Matrix Model; (2) conducting an Analytic Hierarchy Process called pairwise comparison to understand how and why veterans want to use electronic health resources to complete tasks related to health management; and (3) developing visual modeling simulations that depict veterans’ preferences for using VA HIT to manage their health conditions and exchange health information. Methods The study uses participatory research methods to understand how veterans prefer to use VA HIT to accomplish health management tasks within a given context, and how they would like to interact with HIT interfaces (eg, look, feel, and function) in the future. This study includes two rounds of veteran focus groups with self-administered surveys and visual modeling simulation techniques. This study will also convene an expert panel to assist in the development of a VA HIT Digital Health Matrix Model, so that both expert panel members and veteran participants can complete an Analytic Hierarchy Process, pairwise comparisons to evaluate and rank the applicability of electronic health resources for a series of health management tasks. Results This protocol describes the iterative, participatory, and patient-centered process for: (1) developing a VA HIT Digital Health Matrix Model that outlines current VA patient-facing platforms available to veterans, describing their features and relevant contexts for use; and (2) developing visual model simulations based on direct veteran feedback that depict patient preferences for enhancing the synchronization, integration, and standardization of VA patient-facing platforms. Focus group topics include current uses, preferences, facilitators, and barriers to using electronic health resources; recommendations for synchronizing, integrating, and standardizing VA HIT; and preferences on data sharing and delegation within the VA system. Conclusions This work highlights the practical, technological, and personal factors that facilitate and inhibit use of current VA HIT, and informs an integrated system redesign. The Digital Health Matrix Model and visual modeling simulations use knowledge of veteran preferences and experiences to directly inform enhancements to VA HIT and provide a more holistic and integrated user experience. These efforts are designed to support the adoption and sustained use of VA HIT to support patient self-management and clinical care coordination in ways that are directly aligned with veteran preferences. PMID:25803324

Field-Scale Hydraulic Conductivity (K) and Mass Transfer at the MADE Site in Columbus, Mississippi: A Review and Continuing Studies

NASA Astrophysics Data System (ADS)

Molz, F. J.; Guan, J.; Liu, H.; Zheng, C.

2005-12-01

During the late eighties and early nineties, several natural gradient tracer tests were conducted in a shallow unconfined fluvial aquifer at Columbus Air Force Base in Mississippi. The aquifer matrix was highly heterogeneous (natural log(K) variance of about 4.5) and consisted of poorly-sorted to well-sorted layered sandy gravel to gravely sand, with variable silt and clay content (Boggs et al., 1993). Prior to performing the tracer tests, the aquifer was characterized extensively using a borehole flow-meter. The resulting tracer plumes were highly elongated with dilute leading edges in the down-gradient direction, and transport appeared to be advection-dominated. Although there is still some controversy, reasonably successful simulations of the MADE tracer data have settled on an approximate dual porosity conceptualization of the aquifer matrix. Throughout the aquifer, high K zones (mobile porosity) are visualized as being in contact with low K zones (immobile porosity), with mass transfer between the zones governed by an effective mass transfer coefficient B. Such a transfer coefficient is analogous to the matrix diffusion coefficient Dm used to simulate transport in fractured rock with diffusion into the rock matrix (Foster, 1975). Recently, experiments and geometrically-based reasoning have been presented, implying that the effective Dm, like dispersivity, increases with travel distance (Liu et al., 2004; Zhou et al., 2005). Conversely, other studies based on multiple rate mass transfer between mobile and immobile porosities in granular media (Haggerty et al., 2004) have indicated that B will decrease with travel distance. Thus in geometrically complex granular media, like those at the MADE site, two opposing effects may be present. To further study this question, new 3-D simulations of tritium transport are being performed using flow-meter K data and the measured tritium concentrations at selected times. Results to date indicate that B generally decreases with scale, but changes will depend on the details of how the flow and mass transfer process at the MADE site is conceptualized. For example, did the tritium tracer injected initially all enter the mobile porosity, as commonly assumed, or was a significant portion of it forced into the immobile porosity? Was fluid in the immobile porosity essentially non-moving relative to mobile fluid, or did both fluid classes move significantly down-gradient. Alternatively, was tracer simply injected into an overall low K region, from which it slowly leaked out during the course of the 328 day experiment? Simulation results from different scenarios will be presented and implications discussed concerning the detailed scale-dependence of B at the MADE Site.

Direct calculation of liquid-vapor phase equilibria from transition matrix Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Errington, Jeffrey R.

2003-06-01

An approach for directly determining the liquid-vapor phase equilibrium of a model system at any temperature along the coexistence line is described. The method relies on transition matrix Monte Carlo ideas developed by Fitzgerald, Picard, and Silver [Europhys. Lett. 46, 282 (1999)]. During a Monte Carlo simulation attempted transitions between states along the Markov chain are monitored as opposed to tracking the number of times the chain visits a given state as is done in conventional simulations. Data collection is highly efficient and very precise results are obtained. The method is implemented in both the grand canonical and isothermal-isobaric ensemble. The main result from a simulation conducted at a given temperature is a density probability distribution for a range of densities that includes both liquid and vapor states. Vapor pressures and coexisting densities are calculated in a straightforward manner from the probability distribution. The approach is demonstrated with the Lennard-Jones fluid. Coexistence properties are directly calculated at temperatures spanning from the triple point to the critical point.

Testability analysis on a hydraulic system in a certain equipment based on simulation model

NASA Astrophysics Data System (ADS)

Zhang, Rui; Cong, Hua; Liu, Yuanhong; Feng, Fuzhou

2018-03-01

Aiming at the problem that the complicated structure and the shortage of fault statistics information in hydraulic systems, a multi value testability analysis method based on simulation model is proposed. Based on the simulation model of AMESim, this method injects the simulated faults and records variation of test parameters ,such as pressure, flow rate, at each test point compared with those under normal conditions .Thus a multi-value fault-test dependency matrix is established. Then the fault detection rate (FDR) and fault isolation rate (FIR) are calculated based on the dependency matrix. Finally the system of testability and fault diagnosis capability are analyzed and evaluated, which can only reach a lower 54%(FDR) and 23%(FIR). In order to improve testability performance of the system,. number and position of the test points are optimized on the system. Results show the proposed test placement scheme can be used to solve the problems that difficulty, inefficiency and high cost in the system maintenance.

Three dimensional iterative beam propagation method for optical waveguide devices

NASA Astrophysics Data System (ADS)

Ma, Changbao; Van Keuren, Edward

2006-10-01

The finite difference beam propagation method (FD-BPM) is an effective model for simulating a wide range of optical waveguide structures. The classical FD-BPMs are based on the Crank-Nicholson scheme, and in tridiagonal form can be solved using the Thomas method. We present a different type of algorithm for 3-D structures. In this algorithm, the wave equation is formulated into a large sparse matrix equation which can be solved using iterative methods. The simulation window shifting scheme and threshold technique introduced in our earlier work are utilized to overcome the convergence problem of iterative methods for large sparse matrix equation and wide-angle simulations. This method enables us to develop higher-order 3-D wide-angle (WA-) BPMs based on Pade approximant operators and the multistep method, which are commonly used in WA-BPMs for 2-D structures. Simulations using the new methods will be compared to the analytical results to assure its effectiveness and applicability.

[Cost-effective analysis of rotation from sustained-release morphine tablet to transdermal fentanyl of matrix type or sustained-release oxycodone tablet].

PubMed

Ise, Yuya; Wako, Tetsuya; Miura, Yoshihiko; Katayama, Shirou; Shimizu, Hisanori

2009-12-01

The present study was undertaken to determine the pharmacoeconomics of switching from sustained-release morphine tablet to matrix type (MT) of transdermal fontanel or sustained-release Oxycodone tablet. Cost-effective analysis was performed using a simulation model along with decision analysis. The analysis was done from the payer's perspective. The cost-effective ratio/patient of transdermal MT fontanel (22, 539 yen)was lower than that of sustained -release Oxycodone tablet (23, 630 yen), although a sensitivity analysis could not indicate that this result was reliable. These results suggest the possibility that transdermal MT fontanel was much less expensive than a sustained-release Oxycodone tablet.

Thermal conductivity of pillared graphene-epoxy nanocomposites using molecular dynamics

NASA Astrophysics Data System (ADS)

Lakshmanan, A.; Srivastava, S.; Ramazani, A.; Sundararaghavan, V.

2018-04-01

Thermal conductivity in a pillared graphene-epoxy nanocomposite (PGEN) is studied using equilibrium molecular dynamics simulations. PGEN is a proposed material for advanced thermal management applications because it combines high in-plane conductivity of graphene with high axial conductivity of a nanotube to significantly enhance the overall conductivity of the epoxy matrix material. Anisotropic conductivity of PGEN has been compared with that of pristine and functionalized carbon nanotube-epoxy nanocomposites, showcasing the advantages of the unique hierarchical structure of PGEN. Compared to pure carbon allotropes, embedding the epoxy matrix also promotes a weaker dependence of conductivity on thermal variations. These features make this an attractive material for thermal management applications.

Random matrix approach to plasmon resonances in the random impedance network model of disordered nanocomposites

NASA Astrophysics Data System (ADS)

Olekhno, N. A.; Beltukov, Y. M.

2018-05-01

Random impedance networks are widely used as a model to describe plasmon resonances in disordered metal-dielectric and other two-component nanocomposites. In the present work, the spectral properties of resonances in random networks are studied within the framework of the random matrix theory. We have shown that the appropriate ensemble of random matrices for the considered problem is the Jacobi ensemble (the MANOVA ensemble). The obtained analytical expressions for the density of states in such resonant networks show a good agreement with the results of numerical simulations in a wide range of metal filling fractions 0

Image Matrix Processor for Volumetric Computations Final Report CRADA No. TSB-1148-95

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

Roberson, G. Patrick; Browne, Jolyon

The development of an Image Matrix Processor (IMP) was proposed that would provide an economical means to perform rapid ray-tracing processes on volume "Giga Voxel" data sets. This was a multi-phased project. The objective of the first phase of the IMP project was to evaluate the practicality of implementing a workstation-based Image Matrix Processor for use in volumetric reconstruction and rendering using hardware simulation techniques. Additionally, ARACOR and LLNL worked together to identify and pursue further funding sources to complete a second phase of this project.

The Eclectic Simulator Program (ESP) Usage Guide.

DTIC Science & Technology

1980-05-01

DataStorage and H-5.1 1-t- Transmission.) For example, the columns of a 3 x 3 matrix BMAT could be declared on an *INFORM card as: ’ INFORM 3 1 BMAT (1,J...but not the rows: *INFORM 1 3 BMAT (J, 1) $ because the data in a matrix row is not stored contiguously. In other words, BMAT (J, 1) is the starting...location for an array of the 3 next elements in storage, and since FORTRAN always stores a matrix such as BMAT by columns, a reference to BMAT (J, 1

Hybrid transfer-matrix FDTD method for layered periodic structures.

PubMed

Deinega, Alexei; Belousov, Sergei; Valuev, Ilya

2009-03-15

A hybrid transfer-matrix finite-difference time-domain (FDTD) method is proposed for modeling the optical properties of finite-width planar periodic structures. This method can also be applied for calculation of the photonic bands in infinite photonic crystals. We describe the procedure of evaluating the transfer-matrix elements by a special numerical FDTD simulation. The accuracy of the new method is tested by comparing computed transmission spectra of a 32-layered photonic crystal composed of spherical or ellipsoidal scatterers with the results of direct FDTD and layer-multiple-scattering calculations.

Modeling and predictions of biphasic mechanosensitive cell migration altered by cell-intrinsic properties and matrix confinement.

PubMed

Pathak, Amit

2018-04-12

Motile cells sense the stiffness of their extracellular matrix (ECM) through adhesions and respond by modulating the generated forces, which in turn lead to varying mechanosensitive migration phenotypes. Through modeling and experiments, cell migration speed is known to vary with matrix stiffness in a biphasic manner, with optimal motility at an intermediate stiffness. Here, we present a two-dimensional cell model defined by nodes and elements, integrated with subcellular modeling components corresponding to mechanotransductive adhesion formation, force generation, protrusions and node displacement. On 2D matrices, our calculations reproduce the classic biphasic dependence of migration speed on matrix stiffness and predict that cell types with higher force-generating ability do not slow down on very stiff matrices, thus disabling the biphasic response. We also predict that cell types defined by lower number of total receptors require stiffer matrices for optimal motility, which also limits the biphasic response. For a cell type with robust biphasic migration on 2D surface, simulations in channel-like confined environments of varying width and height predict faster migration in more confined matrices. Simulations performed in shallower channels predict that the biphasic mechanosensitive cell migration response is more robust on 2D micro-patterns as compared to the channel-like 3D confinement. Thus, variations in the dimensionality of matrix confinement alters the way migratory cells sense and respond to the matrix stiffness. Our calculations reveal new phenotypes of stiffness- and topography-sensitive cell migration that critically depend on both cell-intrinsic and matrix properties. These predictions may inform our understanding of various mechanosensitive modes of cell motility that could enable tumor invasion through topographically heterogeneous microenvironments. © 2018 IOP Publishing Ltd.

A static data flow simulation study at Ames Research Center

NASA Technical Reports Server (NTRS)

Barszcz, Eric; Howard, Lauri S.

1987-01-01

Demands in computational power, particularly in the area of computational fluid dynamics (CFD), led NASA Ames Research Center to study advanced computer architectures. One architecture being studied is the static data flow architecture based on research done by Jack B. Dennis at MIT. To improve understanding of this architecture, a static data flow simulator, written in Pascal, has been implemented for use on a Cray X-MP/48. A matrix multiply and a two-dimensional fast Fourier transform (FFT), two algorithms used in CFD work at Ames, have been run on the simulator. Execution times can vary by a factor of more than 2 depending on the partitioning method used to assign instructions to processing elements. Service time for matching tokens has proved to be a major bottleneck. Loop control and array address calculation overhead can double the execution time. The best sustained MFLOPS rates were less than 50% of the maximum capability of the machine.

Covariance Matrix Estimation for Massive MIMO

NASA Astrophysics Data System (ADS)

Upadhya, Karthik; Vorobyov, Sergiy A.

2018-04-01

We propose a novel pilot structure for covariance matrix estimation in massive multiple-input multiple-output (MIMO) systems in which each user transmits two pilot sequences, with the second pilot sequence multiplied by a random phase-shift. The covariance matrix of a particular user is obtained by computing the sample cross-correlation of the channel estimates obtained from the two pilot sequences. This approach relaxes the requirement that all the users transmit their uplink pilots over the same set of symbols. We derive expressions for the achievable rate and the mean-squared error of the covariance matrix estimate when the proposed method is used with staggered pilots. The performance of the proposed method is compared with existing methods through simulations.

Compatibility of pedigree-based and marker-based relationship matrices for single-step genetic evaluation.

PubMed

Christensen, Ole F

2012-12-03

Single-step methods provide a coherent and conceptually simple approach to incorporate genomic information into genetic evaluations. An issue with single-step methods is compatibility between the marker-based relationship matrix for genotyped animals and the pedigree-based relationship matrix. Therefore, it is necessary to adjust the marker-based relationship matrix to the pedigree-based relationship matrix. Moreover, with data from routine evaluations, this adjustment should in principle be based on both observed marker genotypes and observed phenotypes, but until now this has been overlooked. In this paper, I propose a new method to address this issue by 1) adjusting the pedigree-based relationship matrix to be compatible with the marker-based relationship matrix instead of the reverse and 2) extending the single-step genetic evaluation using a joint likelihood of observed phenotypes and observed marker genotypes. The performance of this method is then evaluated using two simulated datasets. The method derived here is a single-step method in which the marker-based relationship matrix is constructed assuming all allele frequencies equal to 0.5 and the pedigree-based relationship matrix is constructed using the unusual assumption that animals in the base population are related and inbred with a relationship coefficient γ and an inbreeding coefficient γ / 2. Taken together, this γ parameter and a parameter that scales the marker-based relationship matrix can handle the issue of compatibility between marker-based and pedigree-based relationship matrices. The full log-likelihood function used for parameter inference contains two terms. The first term is the REML-log-likelihood for the phenotypes conditional on the observed marker genotypes, whereas the second term is the log-likelihood for the observed marker genotypes. Analyses of the two simulated datasets with this new method showed that 1) the parameters involved in adjusting marker-based and pedigree-based relationship matrices can depend on both observed phenotypes and observed marker genotypes and 2) a strong association between these two parameters exists. Finally, this method performed at least as well as a method based on adjusting the marker-based relationship matrix. Using the full log-likelihood and adjusting the pedigree-based relationship matrix to be compatible with the marker-based relationship matrix provides a new and interesting approach to handle the issue of compatibility between the two matrices in single-step genetic evaluation.

Adsorption and transformation of ammonium ion in a loose-pore geothermal reservoir: Batch and column experiments.

PubMed

Zhao, Li; Li, Yanli; Wang, Shidong; Wang, Xinyi; Meng, Hongqi; Luo, Shaohe

2016-09-01

Adsorption kinetics and transformation process of ammonium ion (NH4(+)) were investigated to advance the understanding of N cycle in a low-temperature loose-pore geothermal reservoir. Firstly, batch experiments were performed in order to determine the sorption capacity and the kinetic mechanism of NH4(+) onto a loose-pore geothermal reservoir matrix. Then column experiments were carried out at temperatures from 20°C to 60°C in order to determine the transport parameters and transformation mechanism of NH4(+) in the studied matrix. The results showed that the adsorption process of NH4(+) onto the porous media well followed the pseudo-second-order model. No obvious variation of hydrodynamic dispersion coefficient (D) and retardation factor (R) was observed at different transport distances at a Darcy's flux of 2.27cm/h, at which nitrification could be neglected. The simulated D obtained by the CDE model in CXTFIT2.1 increased with temperature while R decreased with temperature, indicating that the adsorption capacity of NH4(+) onto the matrix decreased with the increasing of temperature. When the Darcy's flux was decreased to 0.014cm/h, only a little part of NH4(+) could be transformed to nitrate, suggesting that low density of nitrifiers existed in the simulated loose-pore geothermal reservoir. Although nitrification rate increased with temperature in the range of 20°C to 60°C, it was extremely low and no accumulation of nitrite was observed under the simulated low-temperature geothermal conditions without addition of biomass and oxygen. Copyright © 2016 Elsevier B.V. All rights reserved.

Strengthening due to Cr-rich precipitates in Fe-Cr alloys: Effect of temperature and precipitate composition

NASA Astrophysics Data System (ADS)

Terentyev, D.; Hafez Haghighat, S. M.; Schäublin, R.

2010-03-01

Molecular dynamics (MD) simulations were carried out to study the interaction between nanometric Cr precipitates and a 1/2 ⟨111⟩{110} edge dislocation (ED) in pure Fe and Fe-9 at. % Cr (Fe-9Cr) random alloy. The aim of this work is to estimate the variation in the pinning strength of the Cr precipitate as a function of temperature, its chemical composition and the matrix composition in which the precipitate is embedded. The dislocation was observed to shear Cr precipitates rather than by-pass via the formation of the Orowan loop, even though a pronounced screw dipole was emerged in the reactions with the precipitates of size larger than 4.5 nm. The screw arms of the formed dipole were not observed to climb thus no point defects were left inside the sheared precipitates, irrespective of simulation temperature. Both Cr solution and Cr precipitates, embedded in the Fe-9Cr matrix, were seen to contribute to the flow stress. The decrease in the flow stress with temperature in the alloy containing Cr precipitates is, therefore, related to the simultaneous change in the matrix friction stress, precipitate resistance, and dislocation flexibility. Critical stress estimated from MD simulations was seen to have a strong dependence on the precipitate composition. If the latter decreases from 95% down to 80%, the corresponding critical stress decreases almost as twice. The results presented here suggest a significant contribution to the flow stress due to the α -α' separation, at least for EDs. The obtained data can be used to validate and to parameterize dislocation dynamics models, where the temperature dependence of the obstacle strength is an essential input data.

Real-time observation of intramolecular proton transfer in the electronic ground state of chloromalonaldehyde: an ab initio study of time-resolved photoelectron spectra.

PubMed

do N Varella, Márcio T; Arasaki, Yasuki; Ushiyama, Hiroshi; Takatsuka, Kazuo; Wang, Kwanghsi; McKoy, Vincent

2007-02-07

The authors report on studies of time-resolved photoelectron spectra of intramolecular proton transfer in the ground state of chloromalonaldehyde, employing ab initio photoionization matrix elements and effective potential surfaces of reduced dimensionality, wherein the couplings of proton motion to the other molecular vibrational modes are embedded by averaging over classical trajectories. In the simulations, population is transferred from the vibrational ground state to vibrationally hot wave packets by pumping to an excited electronic state and dumping with a time-delayed pulse. These pump-dump-probe simulations demonstrate that the time-resolved photoelectron spectra track proton transfer in the electronic ground state well and, furthermore, that the geometry dependence of the matrix elements enhances the tracking compared with signals obtained with the Condon approximation. Photoelectron kinetic energy distributions arising from wave packets localized in different basins are also distinguishable and could be understood, as expected, on the basis of the strength of the optical couplings in different regions of the ground state potential surface and the Franck-Condon overlaps of the ground state wave packets with the vibrational eigenstates of the ion potential surface.

Study of the retardance of a birefringent waveplate at tilt incidence by Mueller matrix ellipsometer

NASA Astrophysics Data System (ADS)

Gu, Honggang; Chen, Xiuguo; Zhang, Chuanwei; Jiang, Hao; Liu, Shiyuan

2018-01-01

Birefringent waveplates are indispensable optical elements for polarization state modification in various optical systems. The retardance of a birefringent waveplate will change significantly when the incident angle of the light varies. Therefore, it is of great importance to study such field-of-view errors on the polarization properties, especially the retardance of a birefringent waveplate, for the performance improvement of the system. In this paper, we propose a generalized retardance formula at arbitrary incidence and azimuth for a general plane-parallel composite waveplate consisting of multiple aligned single waveplates. An efficient method and corresponding experimental set-up have been developed to characterize the retardance versus the field-of-view angle based on a constructed spectroscopic Mueller matrix ellipsometer. Both simulations and experiments on an MgF2 biplate over an incident angle of 0°-8° and an azimuthal angle of 0°-360° are presented as an example, and the dominant experimental errors are discussed and corrected. The experimental results strongly agree with the simulations with a maximum difference of 0.15° over the entire field of view, which indicates the validity and great potential of the presented method for birefringent waveplate characterization at tilt incidence.

Crack Extension and Possibility of Debonding in Encapsulation-Based Self-Healing Materials.

PubMed

Li, Wenting; Jiang, Zhengwu; Yang, Zhenghong

2017-05-27

The breakage of capsules upon crack propagation is crucial for achieving crack healing in encapsulation-based self-healing materials. A mesomechanical model was developed in this study to simulate the process of crack propagation in a matrix and the potential of debonding. The model used the extended finite element method (XFEM) combined with a cohesive zone model (CZM) in a two-dimensional (2D) configuration. The configuration consisted of an infinite matrix with an embedded crack and a capsule nearby, all subjected to a uniaxial remote tensile load. A parametric study was performed to investigate the effect of geometry, elastic parameters and fracture properties on the fracture response of the system. The results indicated that the effect of the capsule wall on the fracture behavior of the matrix is insignificant for t c / R c ≤ 0.05. The matrix strength influenced the ultimate crack length, while the Young's modulus ratio E c / E m only affected the rate of crack propagation. The potential for capsule breakage or debonding was dependent on the comparative strength between capsule and interface (S c /S int ), provided the crack could reach the capsule. The critical value of S c ,cr /S int,cr was obtained using this model for materials design.

Model Predictive Control of A Matrix-Converter Based Solid State Transformer for Utility Grid Interaction

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

Xue, Yaosuo

The matrix converter solid state transformer (MC-SST), formed from the back-to-back connection of two three-to-single-phase matrix converters, is studied for use in the interconnection of two ac grids. The matrix converter topology provides a light weight and low volume single-stage bidirectional ac-ac power conversion without the need for a dc link. Thus, the lifetime limitations of dc-bus storage capacitors are avoided. However, space vector modulation of this type of MC-SST requires to compute vectors for each of the two MCs, which must be carefully coordinated to avoid commutation failure. An additional controller is also required to control power exchange betweenmore » the two ac grids. In this paper, model predictive control (MPC) is proposed for an MC-SST connecting two different ac power grids. The proposed MPC predicts the circuit variables based on the discrete model of MC-SST system and the cost function is formulated so that the optimal switch vector for the next sample period is selected, thereby generating the required grid currents for the SST. Simulation and experimental studies are carried out to demonstrate the effectiveness and simplicity of the proposed MPC for such MC-SST-based grid interfacing systems.« less

Molecular dynamics insights into the structural and diffusive properties of ZIF-8/PDMS mixed matrix membranes in the n-butanol/water pervaporation process

NASA Astrophysics Data System (ADS)

Sun, Tao; Fang, Manquan; Wu, Zhen; Yu, Lixin; Li, Jiding

2017-04-01

Molecular dynamics (MD) simulation was used to study the structural and diffusive properties of zeolitic imidazolate framework-8 (ZIF-8)/polydimethylsiloxane (PDMS), a novel alcohol-permselective mixed matrix membrane (MMM). Simulation models of one pure PDMS membrane and three ZIF-8/PDMS MMMs with increasing loadings were successfully constructed. Non-bond energy turned out to be a strong attractive interaction between the PDMS matrix and ZIF-8 cells. The morphology and mobility of PDMS chains were characterized by mean square displacement (MSD). The fraction of free volume (FFV) of the pure membrane and MMMs was calculated and showed declining trends with increasing ZIF-8 loadings. The diffusion coefficients of n-butanol and water molecules were calculated by the Einstein relation. {D}n-\\text{butanol} first increased then decreased, while {D}{{water}} decreased with the increasing loadings. The mechanism of selective diffusion behaviour was investigated and it was found that the inner channels of ZIF-8 provided selective pathways for n-butanol. Diffusion coefficients were correlated with FFV and the results showed that the logarithm of {D}{{water}} demonstrated a good linear relation with the inverse FFV and was in agreement with the free volume theory, while {D}n-\\text{butanol} showed a significant deviation in the case of MMM-1 due to the selective diffusion channels provided by ZIF-8.

Toward holographic reconstruction of bulk geometry from lattice simulations

NASA Astrophysics Data System (ADS)

Rinaldi, Enrico; Berkowitz, Evan; Hanada, Masanori; Maltz, Jonathan; Vranas, Pavlos

2018-02-01

A black hole described in SU( N ) gauge theory consists of N D-branes. By separating one of the D-branes from others and studying the interaction between them, the black hole geometry can be probed. In order to obtain quantitative results, we employ the lattice Monte Carlo simulation. As a proof of the concept, we perform an explicit calculation in the matrix model dual to the black zero-brane in type IIA string theory. We demonstrate this method actually works in the high temperature region, where the stringy correction is large. We argue possible dual gravity interpretations.

Simulating certain aspects of hypogravity - Effects on bone maturation in the nonweight bearing skeleton

NASA Technical Reports Server (NTRS)

Simmons, D. J.; Grazman, B.; Russell, J. E.; Walker, W. V.; Bikle, D. D.; Morey, E. R.

1983-01-01

For a determination of how the nonweight-bearing skeletons, i.e., lower jaws, of 41-day and 1-year old rats would respond to 10 or 14 days of partial skeletal unloading by elevating the hindquarters (PULEH), an experimental system to simulate the fluid shifts and unloading of portions of the skeleton which occur during spaceflight was developed. In comparison with the bone matrix mineralization recorded in the mandibles of rats flown in the Soviet 18.5 day Cosmos-1129 mission, the PULEH studies failed to produce spaceflight-like maturation defects.

Toward holographic reconstruction of bulk geometry from lattice simulations

DOE PAGES

Rinaldi, Enrico; Berkowitz, Evan; Hanada, Masanori; ...

2018-02-07

A black hole described in SU(N ) gauge theory consists of N D-branes. By separating one of the D-branes from others and studying the interaction between them, the black hole geometry can be probed. In order to obtain quantitative results, we employ the lattice Monte Carlo simulation. As a proof of the concept, we perform an explicit calculation in the matrix model dual to the black zero-brane in type IIA string theory. We demonstrate this method actually works in the high temperature region, where the stringy correction is large. We argue possible dual gravity interpretations.

Entanglement dynamics in critical random quantum Ising chain with perturbations

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

Huang, Yichen, E-mail: ychuang@caltech.edu

We simulate the entanglement dynamics in a critical random quantum Ising chain with generic perturbations using the time-evolving block decimation algorithm. Starting from a product state, we observe super-logarithmic growth of entanglement entropy with time. The numerical result is consistent with the analytical prediction of Vosk and Altman using a real-space renormalization group technique. - Highlights: • We study the dynamical quantum phase transition between many-body localized phases. • We simulate the dynamics of a very long random spin chain with matrix product states. • We observe numerically super-logarithmic growth of entanglement entropy with time.

Model-based development of a fault signature matrix to improve solid oxide fuel cell systems on-site diagnosis

NASA Astrophysics Data System (ADS)

Polverino, Pierpaolo; Pianese, Cesare; Sorrentino, Marco; Marra, Dario

2015-04-01

The paper focuses on the design of a procedure for the development of an on-field diagnostic algorithm for solid oxide fuel cell (SOFC) systems. The diagnosis design phase relies on an in-deep analysis of the mutual interactions among all system components by exploiting the physical knowledge of the SOFC system as a whole. This phase consists of the Fault Tree Analysis (FTA), which identifies the correlations among possible faults and their corresponding symptoms at system components level. The main outcome of the FTA is an inferential isolation tool (Fault Signature Matrix - FSM), which univocally links the faults to the symptoms detected during the system monitoring. In this work the FTA is considered as a starting point to develop an improved FSM. Making use of a model-based investigation, a fault-to-symptoms dependency study is performed. To this purpose a dynamic model, previously developed by the authors, is exploited to simulate the system under faulty conditions. Five faults are simulated, one for the stack and four occurring at BOP level. Moreover, the robustness of the FSM design is increased by exploiting symptom thresholds defined for the investigation of the quantitative effects of the simulated faults on the affected variables.

Simulating flow in karst aquifers at laboratory and sub-regional scales using MODFLOW-CFP

NASA Astrophysics Data System (ADS)

Gallegos, Josue Jacob; Hu, Bill X.; Davis, Hal

2013-12-01

Groundwater flow in a well-developed karst aquifer dominantly occurs through bedding planes, fractures, conduits, and caves created by and/or enlarged by dissolution. Conventional groundwater modeling methods assume that groundwater flow is described by Darcian principles where primary porosity (i.e. matrix porosity) and laminar flow are dominant. However, in well-developed karst aquifers, the assumption of Darcian flow can be questionable. While Darcian flow generally occurs in the matrix portion of the karst aquifer, flow through conduits can be non-laminar where the relation between specific discharge and hydraulic gradient is non-linear. MODFLOW-CFP is a relatively new modeling program that accounts for non-laminar and laminar flow in pipes, like karst caves, within an aquifer. In this study, results from MODFLOW-CFP are compared to those from MODFLOW-2000/2005, a numerical code based on Darcy's law, to evaluate the accuracy that CFP can achieve when modeling flows in karst aquifers at laboratory and sub-regional (Woodville Karst Plain, Florida, USA) scales. In comparison with laboratory experiments, simulation results by MODFLOW-CFP are more accurate than MODFLOW 2005. At the sub-regional scale, MODFLOW-CFP was more accurate than MODFLOW-2000 for simulating field measurements of peak flow at one spring and total discharges at two springs for an observed storm event.

Green's function of multi-layered poroelastic half-space for models of ground vibration due to railway traffic

NASA Astrophysics Data System (ADS)

Wang, Futong; Tao, Xiaxin; Xie, Lili; Raj, Siddharthan

2017-04-01

This study proposes a Green's function, an essential representation of water-saturated ground under moving excitation, to simulate ground borne vibration from trains. First, general solutions to the governing equations of poroelastic medium are derived by means of integral transform. Secondly, the transmission and reflection matrix approach is used to formulate the relationship between displacement and stress of the stratified ground, which results in the matrix of the Green's function. Then the Green's function is combined into a train-track-ground model, and is verified by typical examples and a field test. Additional simulations show that the computed ground vibration attenuates faster in the immediate vicinity of the track than in the surrounding area. The wavelength of wheel-rail unevenness has a notable effect on computed displacement and pore pressure. The variation of vibration intensity with the depth of ground is significantly influenced by the layering of the strata soil. When the train speed is equal to the velocity of the Rayleigh wave, the Mach cone appears in the simulated wave field. The proposed Green's function is an appropriate representation for a layered ground with shallow ground water table, and will be helpful to understand the dynamic responses of the ground to complicated moving excitation.

A Jones matrix formalism for simulating three-dimensional polarized light imaging of brain tissue.

PubMed

Menzel, M; Michielsen, K; De Raedt, H; Reckfort, J; Amunts, K; Axer, M

2015-10-06

The neuroimaging technique three-dimensional polarized light imaging (3D-PLI) provides a high-resolution reconstruction of nerve fibres in human post-mortem brains. The orientations of the fibres are derived from birefringence measurements of histological brain sections assuming that the nerve fibres—consisting of an axon and a surrounding myelin sheath—are uniaxial birefringent and that the measured optic axis is oriented in the direction of the nerve fibres (macroscopic model). Although experimental studies support this assumption, the molecular structure of the myelin sheath suggests that the birefringence of a nerve fibre can be described more precisely by multiple optic axes oriented radially around the fibre axis (microscopic model). In this paper, we compare the use of the macroscopic and the microscopic model for simulating 3D-PLI by means of the Jones matrix formalism. The simulations show that the macroscopic model ensures a reliable estimation of the fibre orientations as long as the polarimeter does not resolve structures smaller than the diameter of single fibres. In the case of fibre bundles, polarimeters with even higher resolutions can be used without losing reliability. When taking the myelin density into account, the derived fibre orientations are considerably improved. © 2015 The Author(s).

Fast time- and frequency-domain finite-element methods for electromagnetic analysis

NASA Astrophysics Data System (ADS)

Lee, Woochan

Fast electromagnetic analysis in time and frequency domain is of critical importance to the design of integrated circuits (IC) and other advanced engineering products and systems. Many IC structures constitute a very large scale problem in modeling and simulation, the size of which also continuously grows with the advancement of the processing technology. This results in numerical problems beyond the reach of existing most powerful computational resources. Different from many other engineering problems, the structure of most ICs is special in the sense that its geometry is of Manhattan type and its dielectrics are layered. Hence, it is important to develop structure-aware algorithms that take advantage of the structure specialties to speed up the computation. In addition, among existing time-domain methods, explicit methods can avoid solving a matrix equation. However, their time step is traditionally restricted by the space step for ensuring the stability of a time-domain simulation. Therefore, making explicit time-domain methods unconditionally stable is important to accelerate the computation. In addition to time-domain methods, frequency-domain methods have suffered from an indefinite system that makes an iterative solution difficult to converge fast. The first contribution of this work is a fast time-domain finite-element algorithm for the analysis and design of very large-scale on-chip circuits. The structure specialty of on-chip circuits such as Manhattan geometry and layered permittivity is preserved in the proposed algorithm. As a result, the large-scale matrix solution encountered in the 3-D circuit analysis is turned into a simple scaling of the solution of a small 1-D matrix, which can be obtained in linear (optimal) complexity with negligible cost. Furthermore, the time step size is not sacrificed, and the total number of time steps to be simulated is also significantly reduced, thus achieving a total cost reduction in CPU time. The second contribution is a new method for making an explicit time-domain finite-element method (TDFEM) unconditionally stable for general electromagnetic analysis. In this method, for a given time step, we find the unstable modes that are the root cause of instability, and deduct them directly from the system matrix resulting from a TDFEM based analysis. As a result, an explicit TDFEM simulation is made stable for an arbitrarily large time step irrespective of the space step. The third contribution is a new method for full-wave applications from low to very high frequencies in a TDFEM based on matrix exponential. In this method, we directly deduct the eigenmodes having large eigenvalues from the system matrix, thus achieving a significantly increased time step in the matrix exponential based TDFEM. The fourth contribution is a new method for transforming the indefinite system matrix of a frequency-domain FEM to a symmetric positive definite one. We deduct non-positive definite component directly from the system matrix resulting from a frequency-domain FEM-based analysis. The resulting new representation of the finite-element operator ensures an iterative solution to converge in a small number of iterations. We then add back the non-positive definite component to synthesize the original solution with negligible cost.

Role of chondroitin sulphate tethered silk scaffold in cartilaginous disc tissue regeneration.

PubMed

Bhattacharjee, Maumita; Chawla, Shikha; Chameettachal, Shibu; Murab, Sumit; Bhavesh, Neel Sarovar; Ghosh, Sourabh

2016-04-12

Strategies for tissue engineering focus on scaffolds with tunable structure and morphology as well as optimum surface chemistry to simulate the anatomy and functionality of the target tissue. Silk fibroin has demonstrated its potential in supporting cartilaginous tissue formation both in vitro and in vivo. In this study, we investigate the role of controlled lamellar organization and chemical composition of biofunctionalized silk scaffolds in replicating the structural properties of the annulus region of an intervertebral disc using articular chondrocytes. Covalent attachment of chondroitin sulfate (CS) to silk is characterized. CS-conjugated silk constructs demonstrate enhanced cellular metabolic activity and chondrogenic redifferentiation potential with significantly improved mechanical properties over silk-only constructs. A matrix-assisted laser desorption ionization-time of flight analysis and protein-protein interaction studies help to generate insights into how CS conjugation can facilitate the production of disc associated matrix proteins, compared to a silk-only based construct. An in-depth understanding of the interplay between such extra cellular matrix associated proteins should help in designing more rational scaffolds for cartilaginous disc regeneration needs.

High temperature deformation mechanism in hierarchical and single precipitate strengthened ferritic alloys by in situ neutron diffraction studies

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

Song, Gian; Sun, Zhiqian; Li, Lin

Here, the ferritic Fe-Cr-Ni-Al-Ti alloys strengthened by hierarchical-Ni 2TiAl/NiAl or single-Ni 2TiAl precipitates have been developed and received great attentions due to their superior creep resistance, as compared to conventional ferritic steels. Although the significant improvement of the creep resistance is achieved in the hierarchical-precipitate-strengthened ferritic alloy, the in-depth understanding of its high-temperature deformation mechanisms is essential to further optimize the microstructure and mechanical properties, and advance the development of the creep resistant materials. In the present study, in-situ neutron diffraction has been used to investigate the evolution of elastic strain of constitutive phases and their interactions, such as load-transfer/load-relaxationmore » behavior between the precipitate and matrix, during tensile deformation and stress relaxation at 973 K, which provide the key features in understanding the governing deformation mechanisms. Crystal-plasticity finite-element simulations were employed to qualitatively compare the experimental evolution of the elastic strain during tensile deformation at 973 K. It was found that the coherent elastic strain field in the matrix, created by the lattice misfit between the matrix and precipitate phases for the hierarchical-precipitate-strengthened ferritic alloy, is effective in reducing the diffusional relaxation along the interface between the precipitate and matrix phases, which leads to the strong load-transfer capability from the matrix to precipitate.« less

Finite element analysis of stress transfer mechanism from matrix to the fiber in SWCN reinforced nanocomposites

NASA Astrophysics Data System (ADS)

Günay, E.

2017-02-01

This study defined as micromechanical finite element (FE) approach examining the stress transfer mechanism in single-walled carbon nanotube (SWCN) reinforced composites. In the modeling, 3D unit-cell method was evaluated. Carbon nanotube reinforced composites were modeled as three layers which comprises CNT, interface and matrix material. Firstly; matrix, fiber and interfacial materials all together considered as three layered cylindrical nanocomposite. Secondly, the cylindrical matrix material was assumed to be isotropic and also considered as a continuous medium. Then, fiber material was represented with zigzag type SWCNs. Finally, SWCN was combined with the elastic medium by using springs with different constants. In the FE modeling of SWCN reinforced composite model springs were modeled by using ANSYS spring damper element COMBIN14. The developed interfacial van der Waals interaction effects between the continuous matrix layer and the carbon nanotube fiber layer were simulated by applying these various spring stiffness values. In this study, the layered composite cylindrical FE model was presented as the equivalent mechanical properties of SWCN structures in terms of Young's modulus. The obtained results and literature values were presented and discussed. Figures, 16, 17, and 18 of the original article PDF file, as supplied to AIP Publishing, were affected by a PDF-processing error. Consequently, a solid diamond symbol appeared instead of a Greek tau on the y axis labels for these three figures. This article was updated on 17 March 2017 to correct the PDF-processing error, with the scientific content remaining unchanged.

High Temperature Deformation Mechanism in Hierarchical and Single Precipitate Strengthened Ferritic Alloys by In Situ Neutron Diffraction Studies

PubMed Central

Song, Gian; Sun, Zhiqian; Li, Lin; Clausen, Bjørn; Zhang, Shu Yan; Gao, Yanfei; Liaw, Peter K.

2017-01-01

The ferritic Fe-Cr-Ni-Al-Ti alloys strengthened by hierarchical-Ni2TiAl/NiAl or single-Ni2TiAl precipitates have been developed and received great attentions due to their superior creep resistance, as compared to conventional ferritic steels. Although the significant improvement of the creep resistance is achieved in the hierarchical-precipitate-strengthened ferritic alloy, the in-depth understanding of its high-temperature deformation mechanisms is essential to further optimize the microstructure and mechanical properties, and advance the development of the creep resistant materials. In the present study, in-situ neutron diffraction has been used to investigate the evolution of elastic strain of constitutive phases and their interactions, such as load-transfer/load-relaxation behavior between the precipitate and matrix, during tensile deformation and stress relaxation at 973 K, which provide the key features in understanding the governing deformation mechanisms. Crystal-plasticity finite-element simulations were employed to qualitatively compare the experimental evolution of the elastic strain during tensile deformation at 973 K. It was found that the coherent elastic strain field in the matrix, created by the lattice misfit between the matrix and precipitate phases for the hierarchical-precipitate-strengthened ferritic alloy, is effective in reducing the diffusional relaxation along the interface between the precipitate and matrix phases, which leads to the strong load-transfer capability from the matrix to precipitate. PMID:28387230

High temperature deformation mechanism in hierarchical and single precipitate strengthened ferritic alloys by in situ neutron diffraction studies

DOE PAGES

Song, Gian; Sun, Zhiqian; Li, Lin; ...

2017-04-07

Here, the ferritic Fe-Cr-Ni-Al-Ti alloys strengthened by hierarchical-Ni 2TiAl/NiAl or single-Ni 2TiAl precipitates have been developed and received great attentions due to their superior creep resistance, as compared to conventional ferritic steels. Although the significant improvement of the creep resistance is achieved in the hierarchical-precipitate-strengthened ferritic alloy, the in-depth understanding of its high-temperature deformation mechanisms is essential to further optimize the microstructure and mechanical properties, and advance the development of the creep resistant materials. In the present study, in-situ neutron diffraction has been used to investigate the evolution of elastic strain of constitutive phases and their interactions, such as load-transfer/load-relaxationmore » behavior between the precipitate and matrix, during tensile deformation and stress relaxation at 973 K, which provide the key features in understanding the governing deformation mechanisms. Crystal-plasticity finite-element simulations were employed to qualitatively compare the experimental evolution of the elastic strain during tensile deformation at 973 K. It was found that the coherent elastic strain field in the matrix, created by the lattice misfit between the matrix and precipitate phases for the hierarchical-precipitate-strengthened ferritic alloy, is effective in reducing the diffusional relaxation along the interface between the precipitate and matrix phases, which leads to the strong load-transfer capability from the matrix to precipitate.« less

Aging of plumes from emission sources based on chamber simulation

NASA Astrophysics Data System (ADS)

Wang, X.; Deng, W.; Fang, Z.; Bernard, F.; Zhang, Y.; Yu, J.; Mellouki, A.; George, C.

2017-12-01

Study on atmospheric aging of plumes from emission sources is essential to understand their contribution to both secondary and primary pollutants occurring in the ambient air. Here we directly introduced vehicle exhaust, biomass burning plume, industrial solvents and cooking plumes into a smog chamber with 30 m3 fluorinated ethylene propylene (FEP) Teflon film reactor housed in a temperature-controlled enclosure, for characterizing primarily emitted air pollutants and for investigating secondarily formed products during photo-oxidation. Moreover, we also initiated study on the formation of secondary aerosols when gasoline vehicle exhaust is mixed with typical coal combustion pollutant SO2 or typical agricultural-related pollutant NH3. Formation of secondary organic aerosols (SOA) from typical solvent toluene was also investigated in ambient air matrix in comparison with purified air matrix. Main findings include: 1) Except for exhaust from idling gasoline vehicles, traditional precursor volatile organic compounds could only explain a very small fraction of SOA formed from vehicle exhaust, biomass burning or cooking plumes, suggesting knowledge gap in SOA precursors; 2) There is the need to re-think vehicle emission standards with a combined primary and/or secondary contribution of vehicle exhaust to PM2.5 or other secondary pollutants such as ozone; 3) When mixed with SO2, the gasoline vehicle exhaust revealed an increase of SOA production factor by 60-200% and meanwhile SO2 oxidation rates increased about a factor of 2.7; when the aged gasoline vehicle exhaust were mixing with NH3, both particle number and mass concentrations were increasing explosively. These phenomenons implied the complex interaction during aging of co-existing source emissions. 4) For typical combination of "tolune+SO2+NOx", when compared to chamber simulation with purified air as matrix, both SOA formation and SO2 oxidation were greatly enhanced under ambient air matrix, and the enhancement of SO2 oxidation was found be largely heterogonous and the enhancement of SOA formation seemed to be acid-catalyzed.

A Gaussian random field model for similarity-based smoothing in Bayesian disease mapping.

PubMed

Baptista, Helena; Mendes, Jorge M; MacNab, Ying C; Xavier, Miguel; Caldas-de-Almeida, José

2016-08-01

Conditionally specified Gaussian Markov random field (GMRF) models with adjacency-based neighbourhood weight matrix, commonly known as neighbourhood-based GMRF models, have been the mainstream approach to spatial smoothing in Bayesian disease mapping. In the present paper, we propose a conditionally specified Gaussian random field (GRF) model with a similarity-based non-spatial weight matrix to facilitate non-spatial smoothing in Bayesian disease mapping. The model, named similarity-based GRF, is motivated for modelling disease mapping data in situations where the underlying small area relative risks and the associated determinant factors do not vary systematically in space, and the similarity is defined by "similarity" with respect to the associated disease determinant factors. The neighbourhood-based GMRF and the similarity-based GRF are compared and accessed via a simulation study and by two case studies, using new data on alcohol abuse in Portugal collected by the World Mental Health Survey Initiative and the well-known lip cancer data in Scotland. In the presence of disease data with no evidence of positive spatial correlation, the simulation study showed a consistent gain in efficiency from the similarity-based GRF, compared with the adjacency-based GMRF with the determinant risk factors as covariate. This new approach broadens the scope of the existing conditional autocorrelation models. © The Author(s) 2016.

Effects of dynamically variable saturation and matrix-conduit coupling of flow in karst aquifers

USGS Publications Warehouse

Reimann, T.; Geyer, T.; Shoemaker, W.B.; Liedl, R.; Sauter, M.

2011-01-01

Well-developed karst aquifers consist of highly conductive conduits and a relatively low permeability fractured and/or porous rock matrix and therefore behave as a dual-hydraulic system. Groundwater flow within highly permeable strata is rapid and transient and depends on local flow conditions, i.e., pressurized or nonpressurized flow. The characterization of karst aquifers is a necessary and challenging task because information about hydraulic and spatial conduit properties is poorly defined or unknown. To investigate karst aquifers, hydraulic stresses such as large recharge events can be simulated with hybrid (coupled discrete continuum) models. Since existing hybrid models are simplifications of the system dynamics, a new karst model (ModBraC) is presented that accounts for unsteady and nonuniform discrete flow in variably saturated conduits employing the Saint-Venant equations. Model performance tests indicate that ModBraC is able to simulate (1) unsteady and nonuniform flow in variably filled conduits, (2) draining and refilling of conduits with stable transition between free-surface and pressurized flow and correct storage representation, (3) water exchange between matrix and variably filled conduits, and (4) discharge routing through branched and intermeshed conduit networks. Subsequently, ModBraC is applied to an idealized catchment to investigate the significance of free-surface flow representation. A parameter study is conducted with two different initial conditions: (1) pressurized flow and (2) free-surface flow. If free-surface flow prevails, the systems is characterized by (1) a time lag for signal transmission, (2) a typical spring discharge pattern representing the transition from pressurized to free-surface flow, and (3) a reduced conduit-matrix interaction during free-surface flow. Copyright 2011 by the American Geophysical Union.

Density-matrix simulation of small surface codes under current and projected experimental noise

NASA Astrophysics Data System (ADS)

O'Brien, T. E.; Tarasinski, B.; DiCarlo, L.

2017-09-01

We present a density-matrix simulation of the quantum memory and computing performance of the distance-3 logical qubit Surface-17, following a recently proposed quantum circuit and using experimental error parameters for transmon qubits in a planar circuit QED architecture. We use this simulation to optimize components of the QEC scheme (e.g., trading off stabilizer measurement infidelity for reduced cycle time) and to investigate the benefits of feedback harnessing the fundamental asymmetry of relaxation-dominated error in the constituent transmons. A lower-order approximate calculation extends these predictions to the distance-5 Surface-49. These results clearly indicate error rates below the fault-tolerance threshold of the surface code, and the potential for Surface-17 to perform beyond the break-even point of quantum memory. However, Surface-49 is required to surpass the break-even point of computation at state-of-the-art qubit relaxation times and readout speeds.

Adaptive optics vision simulation and perceptual learning system based on a 35-element bimorph deformable mirror.

PubMed

Dai, Yun; Zhao, Lina; Xiao, Fei; Zhao, Haoxin; Bao, Hua; Zhou, Hong; Zhou, Yifeng; Zhang, Yudong

2015-02-10

An adaptive optics visual simulation combined with a perceptual learning (PL) system based on a 35-element bimorph deformable mirror (DM) was established. The larger stroke and smaller size of the bimorph DM made the system have larger aberration correction or superposition ability and be more compact. By simply modifying the control matrix or the reference matrix, select correction or superposition of aberrations was realized in real time similar to a conventional adaptive optics closed-loop correction. PL function was first integrated in addition to conventional adaptive optics visual simulation. PL training undertaken with high-order aberrations correction obviously improved the visual function of adult anisometropic amblyopia. The preliminary application of high-order aberrations correction with PL training on amblyopia treatment was being validated with a large scale population, which might have great potential in amblyopia treatment and visual performance maintenance.

Structure and dynamics of Ebola virus matrix protein VP40 by a coarse-grained Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Pandey, Ras; Farmer, Barry

Ebola virus matrix protein VP40 (consisting of 326 residues) plays a critical role in viral assembly and its functions such as regulation of viral transcription, packaging, and budding of mature virions into the plasma membrane of infected cells. How does the protein VP40 go through structural evolution during the viral life cycle remains an open question? Using a coarse-grained Monte Carlo simulation we investigate the structural evolution of VP40 as a function of temperature with the input of a knowledge-based residue-residue interaction. A number local and global physical quantities (e.g. mobility profile, contact map, radius of gyration, structure factor) are analyzed with our large-scale simulations. Our preliminary data show that the structure of the protein evolves through different state with well-defined morphologies which can be identified and quantified via a detailed analysis of structure factor.