Large-Scale Semidefinite Programming for Many-Electron Quantum Mechanics

NASA Astrophysics Data System (ADS)

Mazziotti, David A.

2011-02-01

The energy of a many-electron quantum system can be approximated by a constrained optimization of the two-electron reduced density matrix (2-RDM) that is solvable in polynomial time by semidefinite programming (SDP). Here we develop a SDP method for computing strongly correlated 2-RDMs that is 10-20 times faster than previous methods [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)PRLTAO0031-900710.1103/PhysRevLett.93.213001]. We illustrate with (i) the dissociation of N2 and (ii) the metal-to-insulator transition of H50. For H50 the SDP problem has 9.4×106 variables. This advance also expands the feasibility of large-scale applications in quantum information, control, statistics, and economics.

A new laboratory-based surveillance system (Respiratory DataMart System) for influenza and other respiratory viruses in England: results and experience from 2009 to 2012.

PubMed

Zhao, H; Green, H; Lackenby, A; Donati, M; Ellis, J; Thompson, C; Bermingham, A; Field, J; Sebastianpillai, P; Zambon, M; Watson, Jm; Pebody, R

2014-01-23

During the 2009 influenza A(H1N1) pandemic, a new laboratory-based virological sentinel surveillance system, the Respiratory DataMart System (RDMS), was established in a network of 14 Health Protection Agency (now Public Health England (PHE)) and National Health Service (NHS) laboratories in England. Laboratory results (both positive and negative) were systematically collected from all routinely tested clinical respiratory samples for a range of respiratory viruses including influenza, respiratory syncytial virus (RSV), rhinovirus, parainfluenza virus, adenovirus and human metapneumovirus (hMPV). The RDMS also monitored the occurrence of antiviral resistance of influenza viruses. Data from the RDMS for the 2009–2012 period showed that the 2009 pandemic influenza virus caused three waves of activity with different intensities during the pandemic and post pandemic periods. Peaks in influenza A(H1N1)pdm09 positivity (defined as number of positive samples per total number of samples tested) were seen in summer and autumn in 2009, with slightly higher peak positivity observed in the first post-pandemic season in 2010/2011. The influenza A(H1N1)pdm09 virus strain almost completely disappeared in the second postpandemic season in 2011/2012. The RDMS findings are consistent with other existing community-based virological and clinical surveillance systems. With a large sample size, this new system provides a robust supplementary mechanism, through the collection of routinely available laboratory data at minimum extra cost, to monitor influenza as well as other respiratory virus activity. A near real-time, daily reporting mechanism in the RDMS was established during the London 2012 Olympic and Paralympic Games. Furthermore, this system can be quickly adapted and used to monitor future influenza pandemics and other major outbreaks of respiratory infectious disease, including novel pathogens.

What a Difference a Parameter Makes: a Psychophysical Comparison of Random Dot Motion Algorithms

PubMed Central

Pilly, Praveen K.; Seitz, Aaron R.

2009-01-01

Random dot motion (RDM) displays have emerged as one of the standard stimulus types employed in psychophysical and physiological studies of motion processing. RDMs are convenient because it is straightforward to manipulate the relative motion energy for a given motion direction in addition to stimulus parameters such as the speed, contrast, duration, density, aperture, etc. However, as widely as RDMs are employed so do they vary in their details of implementation. As a result, it is often difficult to make direct comparisons across studies employing different RDM algorithms and parameters. Here, we systematically measure the ability of human subjects to estimate motion direction for four commonly used RDM algorithms under a range of parameters in order to understand how these different algorithms compare in their perceptibility. We find that parametric and algorithmic differences can produce dramatically different performances. These effects, while surprising, can be understood in relationship to pertinent neurophysiological data regarding spatiotemporal displacement tuning properties of cells in area MT and how the tuning function changes with stimulus contrast and retinal eccentricity. These data help give a baseline by which different RDM algorithms can be compared, demonstrate a need for clearly reporting RDM details in the methods of papers, and also pose new constraints and challenges to models of motion direction processing. PMID:19336240

Reduction theorems for optimal unambiguous state discrimination of density matrices

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

Raynal, Philippe; Luetkenhaus, Norbert; Enk, Steven J. van

2003-08-01

We present reduction theorems for the problem of optimal unambiguous state discrimination of two general density matrices. We show that this problem can be reduced to that of two density matrices that have the same rank n and are described in a Hilbert space of dimensions 2n. We also show how to use the reduction theorems to discriminate unambiguously between N mixed states (N{>=}2)

Deep Supervised, but Not Unsupervised, Models May Explain IT Cortical Representation

PubMed Central

Khaligh-Razavi, Seyed-Mahdi; Kriegeskorte, Nikolaus

2014-01-01

Inferior temporal (IT) cortex in human and nonhuman primates serves visual object recognition. Computational object-vision models, although continually improving, do not yet reach human performance. It is unclear to what extent the internal representations of computational models can explain the IT representation. Here we investigate a wide range of computational model representations (37 in total), testing their categorization performance and their ability to account for the IT representational geometry. The models include well-known neuroscientific object-recognition models (e.g. HMAX, VisNet) along with several models from computer vision (e.g. SIFT, GIST, self-similarity features, and a deep convolutional neural network). We compared the representational dissimilarity matrices (RDMs) of the model representations with the RDMs obtained from human IT (measured with fMRI) and monkey IT (measured with cell recording) for the same set of stimuli (not used in training the models). Better performing models were more similar to IT in that they showed greater clustering of representational patterns by category. In addition, better performing models also more strongly resembled IT in terms of their within-category representational dissimilarities. Representational geometries were significantly correlated between IT and many of the models. However, the categorical clustering observed in IT was largely unexplained by the unsupervised models. The deep convolutional network, which was trained by supervision with over a million category-labeled images, reached the highest categorization performance and also best explained IT, although it did not fully explain the IT data. Combining the features of this model with appropriate weights and adding linear combinations that maximize the margin between animate and inanimate objects and between faces and other objects yielded a representation that fully explained our IT data. Overall, our results suggest that explaining IT requires computational features trained through supervised learning to emphasize the behaviorally important categorical divisions prominently reflected in IT. PMID:25375136

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2014-12-04

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Spectral density of mixtures of random density matrices for qubits

NASA Astrophysics Data System (ADS)

Zhang, Lin; Wang, Jiamei; Chen, Zhihua

2018-06-01

We derive the spectral density of the equiprobable mixture of two random density matrices of a two-level quantum system. We also work out the spectral density of mixture under the so-called quantum addition rule. We use the spectral densities to calculate the average entropy of mixtures of random density matrices, and show that the average entropy of the arithmetic-mean-state of n qubit density matrices randomly chosen from the Hilbert-Schmidt ensemble is never decreasing with the number n. We also get the exact value of the average squared fidelity. Some conjectures and open problems related to von Neumann entropy are also proposed.

One-electron reduced density matrices of strongly correlated harmonium atoms.

PubMed

Cioslowski, Jerzy

2015-03-21

Explicit asymptotic expressions are derived for the reduced one-electron density matrices (the 1-matrices) of strongly correlated two- and three-electron harmonium atoms in the ground and first excited states. These expressions, which are valid at the limit of small confinement strength ω, yield electron densities and kinetic energies in agreement with the published values. In addition, they reveal the ω(5/6) asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the ω(2/3) scaling of their Coulomb and correlation counterparts. The natural orbitals of the totally symmetric ground state of the two-electron harmonium atom are found to possess collective occupancies that follow a mixed power/Gaussian dependence on the angular momentum in variance with the simple power-law prediction of Hill's asymptotics. Providing rigorous constraints on energies as functionals of 1-matrices, these results are expected to facilitate development of approximate implementations of the density matrix functional theory and ensure their proper description of strongly correlated systems.

Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units.

PubMed

Cawkwell, M J; Sanville, E J; Mniszewski, S M; Niklasson, Anders M N

2012-11-13

The self-consistent solution of a Schrödinger-like equation for the density matrix is a critical and computationally demanding step in quantum-based models of interatomic bonding. This step was tackled historically via the diagonalization of the Hamiltonian. We have investigated the performance and accuracy of the second-order spectral projection (SP2) algorithm for the computation of the density matrix via a recursive expansion of the Fermi operator in a series of generalized matrix-matrix multiplications. We demonstrate that owing to its simplicity, the SP2 algorithm [Niklasson, A. M. N. Phys. Rev. B2002, 66, 155115] is exceptionally well suited to implementation on graphics processing units (GPUs). The performance in double and single precision arithmetic of a hybrid GPU/central processing unit (CPU) and full GPU implementation of the SP2 algorithm exceed those of a CPU-only implementation of the SP2 algorithm and traditional matrix diagonalization when the dimensions of the matrices exceed about 2000 × 2000. Padding schemes for arrays allocated in the GPU memory that optimize the performance of the CUBLAS implementations of the level 3 BLAS DGEMM and SGEMM subroutines for generalized matrix-matrix multiplications are described in detail. The analysis of the relative performance of the hybrid CPU/GPU and full GPU implementations indicate that the transfer of arrays between the GPU and CPU constitutes only a small fraction of the total computation time. The errors measured in the self-consistent density matrices computed using the SP2 algorithm are generally smaller than those measured in matrices computed via diagonalization. Furthermore, the errors in the density matrices computed using the SP2 algorithm do not exhibit any dependence of system size, whereas the errors increase linearly with the number of orbitals when diagonalization is employed.

Computing partial traces and reduced density matrices

NASA Astrophysics Data System (ADS)

Maziero, Jonas

Taking partial traces (PTrs) for computing reduced density matrices, or related functions, is a ubiquitous procedure in the quantum mechanics of composite systems. In this paper, we present a thorough description of this function and analyze the number of elementary operations (ops) needed, under some possible alternative implementations, to compute it on a classical computer. As we note, it is worthwhile doing some analytical developments in order to avoid making null multiplications and sums, what can considerably reduce the ops. For instance, for a bipartite system ℋa⊗ℋb with dimensions da=dimℋa and db=dimℋb and for da,db≫1, while a direct use of PTr definition applied to ℋb requires 𝒪(da6db6) ops, its optimized implementation entails 𝒪(da2db) ops. In the sequence, we regard the computation of PTrs for general multipartite systems and describe Fortran code provided to implement it numerically. We also consider the calculation of reduced density matrices via Bloch’s parametrization with generalized Gell Mann’s matrices.

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

Braunstein, Samuel L.; Ghosh, Sibasish; Severini, Simone

We reconsider density matrices of graphs as defined in quant-ph/0406165. The density matrix of a graph is the combinatorial Laplacian of the graph normalized to have unit trace. We describe a simple combinatorial condition (the 'degree condition') to test the separability of density matrices of graphs. The condition is directly related to the Peres-Horodecki partial transposition condition. We prove that the degree condition is necessary for separability, and we conjecture that it is also sufficient. We prove special cases of the conjecture involving nearest-point graphs and perfect matchings. We observe that the degree condition appears to have a value beyondmore » the density matrices of graphs. In fact, we point out that circulant density matrices and other matrices constructed from groups always satisfy the condition and indeed are separable with respect to any split. We isolate a number of problems and delineate further generalizations.« less

Preparation and evaluation of silicon nitride matrices for silicon nitride-SiC fiber composites. M.S. Thesis Final Technical Report

NASA Technical Reports Server (NTRS)

Axelson, Scott R.

1988-01-01

Continuous silicon carbide (SiC) fiber was added to three types of silicon nitride (Si3N4) matrices. Efforts were aimed at producing a dense Si3N4 matrix from reaction-bonded silicon nitride (RBSN) by hot-isostatic-pressing (HIP) and pressureless sintering, and from Si3N4 powder by hot-pressing. The sintering additives utilized were chosen to allow for densification, while not causing severe degradation of the fiber. The ceramic microstructures were evaluated using scanning optical microscopy. Vickers indentation was used to determine the microhardness and fracture toughness values of the matrices. The RBSN matrices in this study did not reach more than 80 percent of theoretical density after sintering at various temperatures, pressures, and additive levels. Hot-pressing Si3N4 powder produced the highest density matrices; hardness and toughness values were within an order of magnitude of the best literature values. The best sintering aid composition chosen included Y2O3, SiO2, and Al2O3 or AlN. Photomicrographs demonstrate a significant reduction of fiber attack by this additive composition.

A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2007-11-28

A density matrix-based time-dependent self-consistent field (D-TDSCF) method for the calculation of dynamic polarizabilities and first hyperpolarizabilities using the Hartree-Fock and Kohn-Sham density functional theory approaches is presented. The D-TDSCF method allows us to reduce the asymptotic scaling behavior of the computational effort from cubic to linear for systems with a nonvanishing band gap. The linear scaling is achieved by combining a density matrix-based reformulation of the TDSCF equations with linear-scaling schemes for the formation of Fock- or Kohn-Sham-type matrices. In our reformulation only potentially linear-scaling matrices enter the formulation and efficient sparse algebra routines can be employed. Furthermore, the corresponding formulas for the first hyperpolarizabilities are given in terms of zeroth- and first-order one-particle reduced density matrices according to Wigner's (2n+1) rule. The scaling behavior of our method is illustrated for first exemplary calculations with systems of up to 1011 atoms and 8899 basis functions.

Quantum Entanglement and Reduced Density Matrices

NASA Astrophysics Data System (ADS)

Purwanto, Agus; Sukamto, Heru; Yuwana, Lila

2018-05-01

We investigate entanglement and separability criteria of multipartite (n-partite) state by examining ranks of its reduced density matrices. Firstly, we construct the general formula to determine the criterion. A rank of origin density matrix always equals one, meanwhile ranks of reduced matrices have various ranks. Next, separability and entanglement criterion of multipartite is determined by calculating ranks of reduced density matrices. In this article we diversify multipartite state criteria into completely entangled state, completely separable state, and compound state, i.e. sub-entangled state and sub-entangledseparable state. Furthermore, we also shorten the calculation proposed by the previous research to determine separability of multipartite state and expand the methods to be able to differ multipartite state based on criteria above.

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2012-06-07

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Quantum Crystallography: Density Matrix-Density Functional Theory and the X-Ray Diffraction Experiment

NASA Astrophysics Data System (ADS)

Soirat, Arnaud J. A.

Density Matrix Theory is a Quantum Mechanical formalism in which the wavefunction is eliminated and its role taken over by reduced density matrices. The interest of this is that, it allows one, in principle, to calculate any electronic property of a physical system, without having to solve the Schrodinger equation, using only two entities much simpler than an N-body wavefunction: first and second -order reduced density matrices. In practice, though, this very promising possibility faces the tremendous theoretical problem of N-representability, which has been solved for the former, but, until now, voids any hope of theoretically determining the latter. However, it has been shown that single determinant reduced density matrices of any order may be recovered from coherent X-ray diffraction data, if one provides a proper Quantum Mechanical description of the Crystallography experiment. A deeper investigation of this method is the purpose of this work, where we, first, further study the calculation of X-ray reduced density matrices N-representable by a single Slater determinant. In this context, we independently derive necessary and sufficient conditions for the uniqueness of the method. We then show how to account for electron correlation in this model. For the first time, indeed, we derive highly accurate, yet practical, density matrices approximately N-representable by correlated-determinant wavefunctions. The interest of such a result lies in the Quantum Mechanical validity of these density matrices, their property of being entirely obtainable from X-ray coherent diffraction data, their very high accuracy conferred by this known property of the N-representing wavefunction, as well as their definition as explicit functionals of the density. All of these properties are finally used in both a theoretical and a numerical application: in the former, we show that these density matrices may be used in the context of Density Functional Theory to highly accurately determine the unknown HK functional, associated with the theorem of Hohenberg and Kohn. The latter is provided by the calculation of helium correlation energy, where we test approximating the second-order density function by the leading term of its McLaurin's series expansion.

Random matrices with external source and the asymptotic behaviour of multiple orthogonal polynomials

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

Aptekarev, Alexander I; Lysov, Vladimir G; Tulyakov, Dmitrii N

2011-02-28

Ensembles of random Hermitian matrices with a distribution measure defined by an anharmonic potential perturbed by an external source are considered. The limiting characteristics of the eigenvalue distribution of the matrices in these ensembles are related to the asymptotic behaviour of a certain system of multiple orthogonal polynomials. Strong asymptotic formulae are derived for this system. As a consequence, for matrices in this ensemble the limit mean eigenvalue density is found, and a variational principle is proposed to characterize this density. Bibliography: 35 titles.

Biodegradable organic acid-crosslinked alkali-treated gelatins with anti-thrombogenic and endothelialization properties

PubMed Central

Inoue, Motoki; Sasaki, Makoto; Taguchi, Tetsushi

2012-01-01

Gelatins were crosslinked with organic acids and treated with alkali to impart to them endothelialization and anti-thrombogenic properties. These matrices were characterized by biochemical and physicochemical techniques. The amounts of residual amino groups in the matrices decreased with increasing crosslinker concentration. The matrices with the highest crosslinking densities showed excellent endothelial cell adhesion and proliferation. In addition, the adhesion of platelets and formation of fibrin networks on the matrices were suppressed with increasing crosslinker concentration. The matrices also exhibited excellent biodegradability, and the degradation rate decreased with increasing crosslinking density. All the organic acid-crosslinked alkali-treated gelatins showed excellent anti-thrombogenic and endothelialization properties, superior to those of glutaraldehyde-crosslinked alkali-treated gelatins. PMID:27877542

Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo.

PubMed

Overy, Catherine; Booth, George H; Blunt, N S; Shepherd, James J; Cleland, Deidre; Alavi, Ali

2014-12-28

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems.

Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

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

Overy, Catherine; Blunt, N. S.; Shepherd, James J.

2014-12-28

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamicmore » itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems.« less

Dissimilarities of reduced density matrices and eigenstate thermalization hypothesis

NASA Astrophysics Data System (ADS)

He, Song; Lin, Feng-Li; Zhang, Jia-ju

2017-12-01

We calculate various quantities that characterize the dissimilarity of reduced density matrices for a short interval of length ℓ in a two-dimensional (2D) large central charge conformal field theory (CFT). These quantities include the Rényi entropy, entanglement entropy, relative entropy, Jensen-Shannon divergence, as well as the Schatten 2-norm and 4-norm. We adopt the method of operator product expansion of twist operators, and calculate the short interval expansion of these quantities up to order of ℓ9 for the contributions from the vacuum conformal family. The formal forms of these dissimilarity measures and the derived Fisher information metric from contributions of general operators are also given. As an application of the results, we use these dissimilarity measures to compare the excited and thermal states, and examine the eigenstate thermalization hypothesis (ETH) by showing how they behave in high temperature limit. This would help to understand how ETH in 2D CFT can be defined more precisely. We discuss the possibility that all the dissimilarity measures considered here vanish when comparing the reduced density matrices of an excited state and a generalized Gibbs ensemble thermal state. We also discuss ETH for a microcanonical ensemble thermal state in a 2D large central charge CFT, and find that it is approximately satisfied for a small subsystem and violated for a large subsystem.

Anomaly detection in reconstructed quantum states using a machine-learning technique

NASA Astrophysics Data System (ADS)

Hara, Satoshi; Ono, Takafumi; Okamoto, Ryo; Washio, Takashi; Takeuchi, Shigeki

2014-02-01

The accurate detection of small deviations in given density matrices is important for quantum information processing. Here we propose a method based on the concept of data mining. We demonstrate that the proposed method can more accurately detect small erroneous deviations in reconstructed density matrices, which contain intrinsic fluctuations due to the limited number of samples, than a naive method of checking the trace distance from the average of the given density matrices. This method has the potential to be a key tool in broad areas of physics where the detection of small deviations of quantum states reconstructed using a limited number of samples is essential.

Structure and luminescence properties of Dy 2O 3 doped bismuth-borate glasses

DOE PAGES

Mugoni, Consuelo; Gatto, C.; Pla-Dalmau, A.; ...

2017-07-05

In this study heavy bismuth-borate glasses were studied as host matrices of Dy 2O 3 rare earth, for potential application as scintillator materials in high energy physics experiments and in general radiation detection systems. Glass matrices were prepared from 20BaO-xBi 2O 3-(80-x)B 2O 3 (x = 20, 30, 40 mol%) ternary systems and synthesized by the melt-quenching method at different temperatures in order to obtain high density and high transparency in the UV/Vis range. Particularly, the glass manifesting the higher transparency and with sufficiently high density was doped with Dy 2O 3 (2.5 and 5 mol%) in order to inducemore » the luminescence characteristics. The effects of Bi 2O 3 and Dy 2O 3 on density, thermal behaviour, transmission as well as luminescence properties under UV excitation, were investigated. The experimental results show that the synthesized glasses can be considered promising candidate materials as dense scintillators, due to the Dy 3 + centres emission.« less

Matrix density alters zyxin phosphorylation, which limits peripheral process formation and extension in endothelial cells invading 3D collagen matrices.

PubMed

Abbey, Colette A; Bayless, Kayla J

2014-09-01

This study was designed to determine the optimal conditions required for known pro-angiogenic stimuli to elicit successful endothelial sprouting responses. We used an established, quantifiable model of endothelial cell (EC) sprout initiation where ECs were tested for invasion in low (1 mg/mL) and high density (5 mg/mL) 3D collagen matrices. Sphingosine 1-phosphate (S1P) alone, or S1P combined with stromal derived factor-1α (SDF) and phorbol ester (TPA), elicited robust sprouting responses. The ability of these factors to stimulate sprouting was more effective in higher density collagen matrices. S1P stimulation resulted in a significant increase in invasion distance, and with the exception of treatment groups containing phorbol ester, invasion distance was longer in 1mg/mL compared to 5mg/mL collagen matrices. Closer examination of cell morphology revealed that increasing matrix density and supplementing with SDF and TPA enhanced the formation of multicellular structures more closely resembling capillaries. TPA enhanced the frequency and size of lumen formation and correlated with a robust increase in phosphorylation of p42/p44 Erk kinase, while S1P and SDF did not. Also, a higher number of significantly longer extended processes formed in 5mg/mL compared to 1mg/mL collagen matrices. Because collagen matrices at higher density have been reported to be stiffer, we tested for changes in the mechanosensitive protein, zyxin. Interestingly, zyxin phosphorylation levels inversely correlated with matrix density, while levels of total zyxin did not change significantly. Immunofluorescence and localization studies revealed that total zyxin was distributed evenly throughout invading structures, while phosphorylated zyxin was slightly more intense in extended peripheral processes. Silencing zyxin expression increased extended process length and number of processes, while increasing zyxin levels decreased extended process length. Altogether these data indicate that ECs integrate signals from multiple exogenous factors, including changes in matrix density, to accomplish successful sprouting responses. We show here for the first time that zyxin limited the formation and extension of fine peripheral processes used by ECs for matrix interrogation, providing a molecular explanation for altered EC responses to high and low density collagen matrices. Copyright © 2014 International Society of Matrix Biology. Published by Elsevier B.V. All rights reserved.

Random density matrices versus random evolution of open system

NASA Astrophysics Data System (ADS)

Pineda, Carlos; Seligman, Thomas H.

2015-10-01

We present and compare two families of ensembles of random density matrices. The first, static ensemble, is obtained foliating an unbiased ensemble of density matrices. As criterion we use fixed purity as the simplest example of a useful convex function. The second, dynamic ensemble, is inspired in random matrix models for decoherence where one evolves a separable pure state with a random Hamiltonian until a given value of purity in the central system is achieved. Several families of Hamiltonians, adequate for different physical situations, are studied. We focus on a two qubit central system, and obtain exact expressions for the static case. The ensemble displays a peak around Werner-like states, modulated by nodes on the degeneracies of the density matrices. For moderate and strong interactions good agreement between the static and the dynamic ensembles is found. Even in a model where one qubit does not interact with the environment excellent agreement is found, but only if there is maximal entanglement with the interacting one. The discussion is started recalling similar considerations for scattering theory. At the end, we comment on the reach of the results for other convex functions of the density matrix, and exemplify the situation with the von Neumann entropy.

Construction of type-II QC-LDPC codes with fast encoding based on perfect cyclic difference sets

NASA Astrophysics Data System (ADS)

Li, Ling-xiang; Li, Hai-bing; Li, Ji-bi; Jiang, Hua

2017-09-01

In view of the problems that the encoding complexity of quasi-cyclic low-density parity-check (QC-LDPC) codes is high and the minimum distance is not large enough which leads to the degradation of the error-correction performance, the new irregular type-II QC-LDPC codes based on perfect cyclic difference sets (CDSs) are constructed. The parity check matrices of these type-II QC-LDPC codes consist of the zero matrices with weight of 0, the circulant permutation matrices (CPMs) with weight of 1 and the circulant matrices with weight of 2 (W2CMs). The introduction of W2CMs in parity check matrices makes it possible to achieve the larger minimum distance which can improve the error- correction performance of the codes. The Tanner graphs of these codes have no girth-4, thus they have the excellent decoding convergence characteristics. In addition, because the parity check matrices have the quasi-dual diagonal structure, the fast encoding algorithm can reduce the encoding complexity effectively. Simulation results show that the new type-II QC-LDPC codes can achieve a more excellent error-correction performance and have no error floor phenomenon over the additive white Gaussian noise (AWGN) channel with sum-product algorithm (SPA) iterative decoding.

Eigenvalue statistics for the sum of two complex Wishart matrices

NASA Astrophysics Data System (ADS)

Kumar, Santosh

2014-09-01

The sum of independent Wishart matrices, taken from distributions with unequal covariance matrices, plays a crucial role in multivariate statistics, and has applications in the fields of quantitative finance and telecommunication. However, analytical results concerning the corresponding eigenvalue statistics have remained unavailable, even for the sum of two Wishart matrices. This can be attributed to the complicated and rotationally noninvariant nature of the matrix distribution that makes extracting the information about eigenvalues a nontrivial task. Using a generalization of the Harish-Chandra-Itzykson-Zuber integral, we find exact solution to this problem for the complex Wishart case when one of the covariance matrices is proportional to the identity matrix, while the other is arbitrary. We derive exact and compact expressions for the joint probability density and marginal density of eigenvalues. The analytical results are compared with numerical simulations and we find perfect agreement.

Quantum-state anomaly detection for arbitrary errors using a machine-learning technique

NASA Astrophysics Data System (ADS)

Hara, Satoshi; Ono, Takafumi; Okamoto, Ryo; Washio, Takashi; Takeuchi, Shigeki

2016-10-01

The accurate detection of small deviations in given density matrice is important for quantum information processing, which is a difficult task because of the intrinsic fluctuation in density matrices reconstructed using a limited number of experiments. We previously proposed a method for decoherence error detection using a machine-learning technique [S. Hara, T. Ono, R. Okamoto, T. Washio, and S. Takeuchi, Phys. Rev. A 89, 022104 (2014), 10.1103/PhysRevA.89.022104]. However, the previous method is not valid when the errors are just changes in phase. Here, we propose a method that is valid for arbitrary errors in density matrices. The performance of the proposed method is verified using both numerical simulation data and real experimental data.

TRACTOGRAPHY DENSITY AND NETWORK MEASURES IN ALZHEIMER'S DISEASE.

PubMed

Prasad, Gautam; Nir, Talia M; Toga, Arthur W; Thompson, Paul M

2013-04-01

Brain connectivity declines in Alzheimer's disease (AD), both functionally and structurally. Connectivity maps and networks derived from diffusion-based tractography offer new ways to track disease progression and to understand how AD affects the brain. Here we set out to identify (1) which fiber network measures show greatest differences between AD patients and controls, and (2) how these effects depend on the density of fibers extracted by the tractography algorithm. We computed brain networks from diffusion-weighted images (DWI) of the brain, in 110 subjects (28 normal elderly, 56 with early and 11 with late mild cognitive impairment, and 15 with AD). We derived connectivity matrices and network topology measures, for each subject, from whole-brain tractography and cortical parcellations. We used an ODF lookup table to speed up fiber extraction, and to exploit the full information in the orientation distribution function (ODF). This made it feasible to compute high density connectivity maps. We used accelerated tractography to compute a large number of fibers to understand what effect fiber density has on network measures and in distinguishing different disease groups in our data. We focused on global efficiency, transitivity, path length, mean degree, density, modularity, small world, and assortativity measures computed from weighted and binary undirected connectivity matrices. Of all these measures, the mean nodal degree best distinguished diagnostic groups. High-density fiber matrices were most helpful for picking up the more subtle clinical differences, e.g. between mild cognitively impaired (MCI) and normals, or for distinguishing subtypes of MCI (early versus late). Care is needed in clinical analyses of brain connectivity, as the density of extracted fibers may affect how well a network measure can pick up differences between patients and controls.

Collagen Matrix Density Drives the Metabolic Shift in Breast Cancer Cells.

PubMed

Morris, Brett A; Burkel, Brian; Ponik, Suzanne M; Fan, Jing; Condeelis, John S; Aguirre-Ghiso, Julio A; Castracane, James; Denu, John M; Keely, Patricia J

2016-11-01

Increased breast density attributed to collagen I deposition is associated with a 4-6 fold increased risk of developing breast cancer. Here, we assessed cellular metabolic reprogramming of mammary carcinoma cells in response to increased collagen matrix density using an in vitro 3D model. Our initial observations demonstrated changes in functional metabolism in both normal mammary epithelial cells and mammary carcinoma cells in response to changes in matrix density. Further, mammary carcinoma cells grown in high density collagen matrices displayed decreased oxygen consumption and glucose metabolism via the tricarboxylic acid (TCA) cycle compared to cells cultured in low density matrices. Despite decreased glucose entry into the TCA cycle, levels of glucose uptake, cell viability, and ROS were not different between high and low density matrices. Interestingly, under high density conditions the contribution of glutamine as a fuel source to drive the TCA cycle was significantly enhanced. These alterations in functional metabolism mirrored significant changes in the expression of metabolic genes involved in glycolysis, oxidative phosphorylation, and the serine synthesis pathway. This study highlights the broad importance of the collagen microenvironment to cellular expression profiles, and shows that changes in density of the collagen microenvironment can modulate metabolic shifts of cancer cells. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

Encoding the structure of many-body localization with matrix product operators

NASA Astrophysics Data System (ADS)

Pekker, David; Clark, Bryan K.

2017-01-01

Anderson insulators are noninteracting disordered systems which have localized single-particle eigenstates. The interacting analog of Anderson insulators are the many-body localized (MBL) phases. The spectrum of the many-body eigenstates of an Anderson insulator is efficiently represented as a set of product states over the single-particle modes. We show that product states over matrix product operators of small bond dimension is the corresponding efficient description of the spectrum of an MBL insulator. In this language all of the many-body eigenstates are encoded by matrix product states (i.e., density matrix renormalization group wave functions) consisting of only two sets of low bond dimension matrices per site: the Gi matrices corresponding to the local ground state on site i and the Ei matrices corresponding to the local excited state. All 2n eigenstates can be generated from all possible combinations of these sets of matrices.

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.

PubMed

Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi

2013-07-28

We report development of the multireference configuration interaction (MRCI) method that can use active space scalable to much larger size references than has previously been possible. The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry offers the ability to describe static correlation in a large active space. The present MRCI method provides a critical correction to the DMRG reference by including high-level dynamic correlation through the CI treatment. When the DMRG and MRCI theories are combined (DMRG-MRCI), the full internal contraction of the reference in the MRCI ansatz, including contraction of semi-internal states, plays a central role. However, it is thought to involve formidable complexity because of the presence of the five-particle rank reduced-density matrix (RDM) in the Hamiltonian matrix elements. To address this complexity, we express the Hamiltonian matrix using commutators, which allows the five-particle rank RDM to be canceled out without any approximation. Then we introduce an approximation to the four-particle rank RDM by using a cumulant reconstruction from lower-particle rank RDMs. A computer-aided approach is employed to derive the exceedingly complex equations of the MRCI in tensor-contracted form and to implement them into an efficient parallel computer code. This approach extends to the size-consistency-corrected variants of MRCI, such as the MRCI+Q, MR-ACPF, and MR-AQCC methods. We demonstrate the capability of the DMRG-MRCI method in several benchmark applications, including the evaluation of single-triplet gap of free-base porphyrin using 24 active orbitals.

Conjugation of diisocyanate side chains to dimethacrylate reduces polymerization shrinkage and increases the hardness of composite resins.

PubMed

Jan, Yih-Dean; Lee, Bor-Shiunn; Lin, Chun-Pin; Tseng, Wan-Yu

2014-04-01

Polymerization shrinkage is one of the main causes of dental restoration failure. This study tried to conjugate two diisocyanate side chains to dimethacrylate resins in order to reduce polymerization shrinkage and increase the hardness of composite resins. Diisocyanate, 2-hydroxyethyl methacrylate, and bisphenol A dimethacrylate were reacted in different ratios to form urethane-modified new resin matrices, and then mixed with 50 wt.% silica fillers. The viscosities of matrices, polymerization shrinkage, surface hardness, and degrees of conversion of experimental composite resins were then evaluated and compared with a non-modified control group. The viscosities of resin matrices increased with increasing diisocyanate side chain density. Polymerization shrinkage and degree of conversion, however, decreased with increasing diisocyanate side chain density. The surface hardness of all diisocyanate-modified groups was equal to or significantly higher than that of the control group. Conjugation of diisocyanate side chains to dimethacrylate represents an effective means of reducing polymerization shrinkage and increasing the surface hardness of dental composite resins. Copyright © 2012. Published by Elsevier B.V.

Calibration of Ge gamma-ray spectrometers for complex sample geometries and matrices

NASA Astrophysics Data System (ADS)

Semkow, T. M.; Bradt, C. J.; Beach, S. E.; Haines, D. K.; Khan, A. J.; Bari, A.; Torres, M. A.; Marrantino, J. C.; Syed, U.-F.; Kitto, M. E.; Hoffman, T. J.; Curtis, P.

2015-11-01

A comprehensive study of the efficiency calibration and calibration verification of Ge gamma-ray spectrometers was performed using semi-empirical, computational Monte-Carlo (MC), and transfer methods. The aim of this study was to evaluate the accuracy of the quantification of gamma-emitting radionuclides in complex matrices normally encountered in environmental and food samples. A wide range of gamma energies from 59.5 to 1836.0 keV and geometries from a 10-mL jar to 1.4-L Marinelli beaker were studied on four Ge spectrometers with the relative efficiencies between 102% and 140%. Density and coincidence summing corrections were applied. Innovative techniques were developed for the preparation of artificial complex matrices from materials such as acidified water, polystyrene, ethanol, sugar, and sand, resulting in the densities ranging from 0.3655 to 2.164 g cm-3. They were spiked with gamma activity traceable to international standards and used for calibration verifications. A quantitative method of tuning MC calculations to experiment was developed based on a multidimensional chi-square paraboloid.

On Schrödinger's bridge problem

NASA Astrophysics Data System (ADS)

Friedland, S.

2017-11-01

In the first part of this paper we generalize Georgiou-Pavon's result that a positive square matrix can be scaled uniquely to a column stochastic matrix which maps a given positive probability vector to another given positive probability vector. In the second part we prove that a positive quantum channel can be scaled to another positive quantum channel which maps a given positive definite density matrix to another given positive definite density matrix using Brouwer's fixed point theorem. This result proves the Georgiou-Pavon conjecture for two positive definite density matrices, made in their recent paper. We show that the fixed points are unique for certain pairs of positive definite density matrices. Bibliography: 15 titles.

The Correlated Jacobi and the Correlated Cauchy-Lorentz Ensembles

NASA Astrophysics Data System (ADS)

Wirtz, Tim; Waltner, Daniel; Kieburg, Mario; Kumar, Santosh

2016-01-01

We calculate the k-point generating function of the correlated Jacobi ensemble using supersymmetric methods. We use the result for complex matrices for k=1 to derive a closed-form expression for the eigenvalue density. For real matrices we obtain the density in terms of a twofold integral that we evaluate numerically. For both expressions we find agreement when comparing with Monte Carlo simulations. Relations between these quantities for the Jacobi and the Cauchy-Lorentz ensemble are derived.

Fabrication and evaluation of low-cost agarose-zinc nanoporous composite matrix: influence of adsorbent density and size distribution on the performance of expanded beds.

PubMed

Asghari, Fateme; Jahanshahi, Mohsen

2012-09-28

Expanded bed adsorption (EBA), a promising and practical separation technique for adsorption of nanobioproduct/bioproduct, has been widely studied in the past two decades. The development of adsorbent with the special design for expanded bed process is a challenging course. To reduce the costs of adsorbent preparation, fine zinc powder was used as the inexpensive densifier. A series of matrices named Ag-Zn were prepared by water-in-oil emulsification method. The structure and morphology of the prepared matrix were studied by the optical microscope (OM) and scanning electron microscopy (SEM). The physical properties as a function of zinc powder ratio to agarose slurry were measured. The prepared matrices had regular spherical shape, and followed logarithmic normal size distribution with the range of 75-330 μm, mean diameter of 140.54-191.11 μm, wet density of 1.33-2.01 g/ml, water content of 0.45-0.75, porosity of 0.86-0.97 and pore size of about 40-90 nm. The bed expansion factor at the range of 2-3 was examined. The obtained results indicated that the expansion factor was decreased with increasing of matrix density. In addition, it was found that matrices with large particle size were suitable for high operation flow rate. The hydrodynamic properties were determined in expanded bed by the residence time distribution method (RTD). The effects of flow velocity, expansion factor and density of matrix on the hydrodynamic properties were also investigated. Moreover, the influence of particle size distribution on the performance of expanded bed has been studied. Therefore, three different particle size fractions (65-140, 215-280 and 65-280 μm) were assessed. The results indicated that dispersion in liquid-solid expanded beds increased with increasing flow rate and expansion factor; and matrix with a wide particle size distribution leaded to a reduced axial dispersion compared to matrices with a narrow size distribution. The axial dispersion coefficient also enhanced with the increasing of matrix density. It was found that flow rate was the most essential factor to effect on the hydrodynamic characteristics in the bed. For all the prepared matrices, the values of axial mixing coefficients (D(axl)) were smaller than 1.0 × 10⁻⁵ m²/s when flow velocities in expanded bed were less than 700 cm/h. All the results indicate that the prepared matrix show good expansion and stability in expanded bed; and it is suitable for expanded bed processes as an economical adsorbent. Copyright © 2012 Elsevier B.V. All rights reserved.

Inferring brain-computational mechanisms with models of activity measurements

PubMed Central

Diedrichsen, Jörn

2016-01-01

High-resolution functional imaging is providing increasingly rich measurements of brain activity in animals and humans. A major challenge is to leverage such data to gain insight into the brain's computational mechanisms. The first step is to define candidate brain-computational models (BCMs) that can perform the behavioural task in question. We would then like to infer which of the candidate BCMs best accounts for measured brain-activity data. Here we describe a method that complements each BCM by a measurement model (MM), which simulates the way the brain-activity measurements reflect neuronal activity (e.g. local averaging in functional magnetic resonance imaging (fMRI) voxels or sparse sampling in array recordings). The resulting generative model (BCM-MM) produces simulated measurements. To avoid having to fit the MM to predict each individual measurement channel of the brain-activity data, we compare the measured and predicted data at the level of summary statistics. We describe a novel particular implementation of this approach, called probabilistic representational similarity analysis (pRSA) with MMs, which uses representational dissimilarity matrices (RDMs) as the summary statistics. We validate this method by simulations of fMRI measurements (locally averaging voxels) based on a deep convolutional neural network for visual object recognition. Results indicate that the way the measurements sample the activity patterns strongly affects the apparent representational dissimilarities. However, modelling of the measurement process can account for these effects, and different BCMs remain distinguishable even under substantial noise. The pRSA method enables us to perform Bayesian inference on the set of BCMs and to recognize the data-generating model in each case. This article is part of the themed issue ‘Interpreting BOLD: a dialogue between cognitive and cellular neuroscience’. PMID:27574316

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

Slater, Paul B.

Paralleling our recent computationally intensive (quasi-Monte Carlo) work for the case N=4 (e-print quant-ph/0308037), we undertake the task for N=6 of computing to high numerical accuracy, the formulas of Sommers and Zyczkowski (e-print quant-ph/0304041) for the (N{sup 2}-1)-dimensional volume and (N{sup 2}-2)-dimensional hyperarea of the (separable and nonseparable) NxN density matrices, based on the Bures (minimal monotone) metric--and also their analogous formulas (e-print quant-ph/0302197) for the (nonmonotone) flat Hilbert-Schmidt metric. With the same seven 10{sup 9} well-distributed ('low-discrepancy') sample points, we estimate the unknown volumes and hyperareas based on five additional (monotone) metrics of interest, including the Kubo-Mori and Wigner-Yanase.more » Further, we estimate all of these seven volume and seven hyperarea (unknown) quantities when restricted to the separable density matrices. The ratios of separable volumes (hyperareas) to separable plus nonseparable volumes (hyperareas) yield estimates of the separability probabilities of generically rank-6 (rank-5) density matrices. The (rank-6) separability probabilities obtained based on the 35-dimensional volumes appear to be--independently of the metric (each of the seven inducing Haar measure) employed--twice as large as those (rank-5 ones) based on the 34-dimensional hyperareas. (An additional estimate--33.9982--of the ratio of the rank-6 Hilbert-Schmidt separability probability to the rank-4 one is quite clearly close to integral too.) The doubling relationship also appears to hold for the N=4 case for the Hilbert-Schmidt metric, but not the others. We fit simple exact formulas to our estimates of the Hilbert-Schmidt separable volumes and hyperareas in both the N=4 and N=6 cases.« less

Influence of different crosslinking treatments on the physical properties of collagen membranes.

PubMed

Charulatha, V; Rajaram, A

2003-02-01

The physical properties of collagen-based biomaterials are profoundly influenced by the method and extent of crosslinking. In this study, the influence of various crosslinking treatments on the physical properties of reconstituted collagen membranes was assessed. Five crosslinking agents viz., GTA, DMS, DTBP, a combination of DMS and GTA and acyl azide method were used to stabilize collagen matrices. Crosslinking density, swelling ratio, thermo-mechanical properties, stress-strain characteristics and resistance to collagenase digestion were determined to evaluate the physical properties of crosslinked matrices. GTA treatment induced the maximum number of crosslinks (13) while DMS treatment induced the minimum (7). Of the two diimidoesters (DMS and DTBP), DTBP was a more effective crosslinking agent due to the presence of disulphide bonds in the DTBP crosslinks. T(s) for DTBP and DMS crosslinked collagen were 80 degrees C and 70 degrees C, and their HIT values were 5.4 and 2.85MN/m(2), respectively. Low concentration of GTA (0.01%) increased the crosslinking density of an already crosslinked matrix (DMS treated matrix) from 7 to 12. Lowest fracture energy was observed for the acyl azide treated matrix (0.61MJ/m(3)) while the highest was observed for the GTA treated matrix (1.97MJ/m(3)). The tensile strength of GTA treated matrix was maximum (12.4MPa) and that of acyl azide treated matrix was minimum (7.2MPa). GTA, DTBP and acyl azide treated matrices were equally resistant to collagenase degradation with approximately 6% solubilization after 5h while the DMS treated was least stable with 52.4% solubilization after the same time period. The spatial orientation of amino acid side chain residues on collagen plays an important role in determining the crosslinking density and consequent physical properties of the collagen matrix.

Products of random matrices from fixed trace and induced Ginibre ensembles

NASA Astrophysics Data System (ADS)

Akemann, Gernot; Cikovic, Milan

2018-05-01

We investigate the microcanonical version of the complex induced Ginibre ensemble, by introducing a fixed trace constraint for its second moment. Like for the canonical Ginibre ensemble, its complex eigenvalues can be interpreted as a two-dimensional Coulomb gas, which are now subject to a constraint and a modified, collective confining potential. Despite the lack of determinantal structure in this fixed trace ensemble, we compute all its density correlation functions at finite matrix size and compare to a fixed trace ensemble of normal matrices, representing a different Coulomb gas. Our main tool of investigation is the Laplace transform, that maps back the fixed trace to the induced Ginibre ensemble. Products of random matrices have been used to study the Lyapunov and stability exponents for chaotic dynamical systems, where the latter are based on the complex eigenvalues of the product matrix. Because little is known about the universality of the eigenvalue distribution of such product matrices, we then study the product of m induced Ginibre matrices with a fixed trace constraint—which are clearly non-Gaussian—and M  ‑  m such Ginibre matrices without constraint. Using an m-fold inverse Laplace transform, we obtain a concise result for the spectral density of such a mixed product matrix at finite matrix size, for arbitrary fixed m and M. Very recently local and global universality was proven by the authors and their coworker for a more general, single elliptic fixed trace ensemble in the bulk of the spectrum. Here, we argue that the spectral density of mixed products is in the same universality class as the product of M independent induced Ginibre ensembles.

Quantum dynamics of a two-atom-qubit system

NASA Astrophysics Data System (ADS)

Van Hieu, Nguyen; Bich Ha, Nguyen; Linh, Le Thi Ha

2009-09-01

A physical model of the quantum information exchange between two qubits is studied theoretically. The qubits are two identical two-level atoms, the physical mechanism of the quantum information exchange is the mutual dependence of the reduced density matrices of two qubits generated by their couplings with a multimode radiation field. The Lehmberg-Agarwal master equation is exactly solved. The explicit form of the mutual dependence of two reduced density matrices is established. The application to study the entanglement of two qubits is discussed.

Quantum morphogenesis: A variation on Thom's catastrophe theory

NASA Astrophysics Data System (ADS)

Aerts, Dirk; Czachor, Marek; Gabora, Liane; Kuna, Maciej; Posiewnik, Andrzej; Pykacz, Jarosław; Syty, Monika

2003-05-01

Noncommutative propositions are characteristic of both quantum and nonquantum (sociological, biological, and psychological) situations. In a Hilbert space model, states, understood as correlations between all the possible propositions, are represented by density matrices. If systems in question interact via feedback with environment, their dynamics is nonlinear. Nonlinear evolutions of density matrices lead to the phenomenon of morphogenesis that may occur in noncommutative systems. Several explicit exactly solvable models are presented, including “birth and death of an organism” and “development of complementary properties.”

Infrared spectroscopy of isoprene in noble gas matrices

NASA Astrophysics Data System (ADS)

Ito, Fumiyuki

2018-06-01

In this study, the infrared absorption spectra of 2-methyl-1,3-butadiene (isoprene) in noble gas matrices (Ar, Kr, and Xe) have been reported. The vibrational structure observed at cryogenic temperature, in combination with anharmonic vibrational calculations using density functional theory, helped in unambiguously assigning the fundamental modes of isoprene unresolved in the previous gas phase measurements, which would be of basic importance in the remote sensing of this molecule. A careful comparison with the most recent gas phase study [Brauer et al., Atmos. Meas. Tech. 7 (2014) 3839-3847.] led us to alternative assignments of the weak bands.

Immobilization of Trametes hirsuta laccase into poly(3,4-ethylenedioxythiophene) and polyaniline polymer-matrices

NASA Astrophysics Data System (ADS)

Wang, Xiaoju; Sjöberg-Eerola, Pia; Immonen, Kirsi; Bobacka, Johan; Bergelin, Mikael

The immobilization of Trametes hirsuta laccase (ThL) in the poly(3,4-ethylenedioxythiophene) (PEDOT) and polyaniline (PANI) matrices was carried out in order to study the catalytic effect of ThL in different biocathode structures in a biofuel cell application. By using 2,2‧-azinobis (3-ethylbenzothiazoline-6-sulfonate) (ABTS) as a mediator compound, the immobilized ThL in both polymer matrices, exhibited catalytic activity for the reduction of oxygen into water. The amount of ThL was adjustable in the PEDOT matrix by controlling the working parameters, such as the charge density used in the electropolymerization of EDOT monomer and the ThL concentration used in the electropolymerization electrolyte. In the PEDOT biocathode structure, the utilization of porous material as the PEDOT supporting template was studied in order to improve the current density generated per unit area/volume. Reticulated vitreous carbon foam (RVC foam) was chosen as the PEDOT supporting template material and the biocathodes were manufactured by in situ entrapment of ThL into PEDOT films polymerized on the RVC foam. These biocathodes possessed a high cathodic open circuit potential and produced a large current density, reaching 1 mA cm -3 at 0.45 V when 19.5 μg ml -1 of ThL was used in the electrolyte. The performance of these biocathodes was extremely sensitive to variations in pH and the optimal working pH was around 4.2. The biocathode reserved 80%, 50%, and 30% of the catalytic activity after storage in a +4 °C buffer solution for 1 day, 1 week, and 1 month, respectively. The PANI matrix was prepared in a form of printable ink where ThL was in situ entrapped in the PANI matrix during the laccase activated polymerization of aniline using a chemical batch reactor method. Different amounts of the ThL-containing printable PANI ink were then applied on carbon paper and the performance of the ink was subsequently electrochemically characterized. In this way, not only two different polymer matrices, but also two different matrix manufacturing procedures could be compared.

Transition properties from the Hermitian formulation of the coupled cluster polarization propagator

NASA Astrophysics Data System (ADS)

Tucholska, Aleksandra M.; Modrzejewski, Marcin; Moszynski, Robert

2014-09-01

Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. Żuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. 70, 1109 (2005)]. Working expressions have been obtained and implemented with the coupled cluster method limited to single, double, and linear triple excitations (CC3). Selected dipole and quadrupole transition probabilities of the alkali earth atoms, computed with the new transition density matrices are compared to the experimental data. Good agreement between theory and experiment is found. The results obtained with the new approach are of the same quality as the results obtained with the linear response coupled cluster theory. The one-electron density matrices for the ground state in the CC3 approximation have also been implemented. The dipole moments for a few representative diatomic molecules have been computed with several variants of the new approach, and the results are discussed to choose the approximation with the best balance between the accuracy and computational efficiency.

Kondogogu gum-Zn+2-pectinate emulgel matrices reinforced with mesoporous silica for intragastric furbiprofen delivery.

PubMed

Bera, Hriday; Nadimpalli, Jhansirani; Kumar, Sanoj; Vengala, Pavani

2017-11-01

Flurbiprofen (FLU), a non-steroidal anti-inflammatory drug, exhibits limited clinical response due to its poor physicochemical properties. This study aimed at developing reliable drug carriers for intrgastric FLU delivery with a view to improve biopharmaceutical characteristics of drug and modulate its release in a controlled manner. In this context, FLU-loaded kondogogu gum (KG)-Zn +2 -low methoxyl (LM) pectinate emulgel matrices reinforced with calcium silicate (CS) were accomplished by ionotropic gelation technique employing zinc acetate as cross-linker and characterized for their in vitro performances. All the formulations demonstrated excellent drug encapsulation efficiency (DEE, 46-87%) and sustained drug release behavior (Q 7h , 70-91%). These quality attributes were remarkably influenced by polymer-blend (LM pectin:KG) ratios, low-density oil types and CS inclusion. The drug release profile of the FLU-loaded optimized matrices (F-7) was best fitted in Korsmeyer-Peppas model with Fickian diffusion driven mechanism. It also conferred excellent in vitro gastroretention capabilities. Moreover, the drug-excipient compatibility, alteration of crystallinity and thermal behavior of drug and surface morphology of matrices were evidenced with the results of FTIR, XRD, DSC and SEM analyses, respectively. Thus, the newly developed matrices are appropriate for sustained intragastric FLU delivery and simultaneous zinc supplementation for effective inflammation and arthritis management. Copyright © 2017 Elsevier B.V. All rights reserved.

Gibbs measures based on 1d (an)harmonic oscillators as mean-field limits

NASA Astrophysics Data System (ADS)

Lewin, Mathieu; Nam, Phan Thành; Rougerie, Nicolas

2018-04-01

We prove that Gibbs measures based on 1D defocusing nonlinear Schrödinger functionals with sub-harmonic trapping can be obtained as the mean-field/large temperature limit of the corresponding grand-canonical ensemble for many bosons. The limit measure is supported on Sobolev spaces of negative regularity, and the corresponding density matrices are not trace-class. The general proof strategy is that of a previous paper of ours, but we have to complement it with Hilbert-Schmidt estimates on reduced density matrices.

Kinematic state estimation and motion planning for stochastic nonholonomic systems using the exponential map.

PubMed

Park, Wooram; Liu, Yan; Zhou, Yu; Moses, Matthew; Chirikjian, Gregory S

2008-04-11

A nonholonomic system subjected to external noise from the environment, or internal noise in its own actuators, will evolve in a stochastic manner described by an ensemble of trajectories. This ensemble of trajectories is equivalent to the solution of a Fokker-Planck equation that typically evolves on a Lie group. If the most likely state of such a system is to be estimated, and plans for subsequent motions from the current state are to be made so as to move the system to a desired state with high probability, then modeling how the probability density of the system evolves is critical. Methods for solving Fokker-Planck equations that evolve on Lie groups then become important. Such equations can be solved using the operational properties of group Fourier transforms in which irreducible unitary representation (IUR) matrices play a critical role. Therefore, we develop a simple approach for the numerical approximation of all the IUR matrices for two of the groups of most interest in robotics: the rotation group in three-dimensional space, SO(3), and the Euclidean motion group of the plane, SE(2). This approach uses the exponential mapping from the Lie algebras of these groups, and takes advantage of the sparse nature of the Lie algebra representation matrices. Other techniques for density estimation on groups are also explored. The computed densities are applied in the context of probabilistic path planning for kinematic cart in the plane and flexible needle steering in three-dimensional space. In these examples the injection of artificial noise into the computational models (rather than noise in the actual physical systems) serves as a tool to search the configuration spaces and plan paths. Finally, we illustrate how density estimation problems arise in the characterization of physical noise in orientational sensors such as gyroscopes.

Infrared and density functional theory studies of isoprene-water complexes in noble gas matrices

NASA Astrophysics Data System (ADS)

Ito, Fumiyuki

2017-11-01

The interaction of 2-methyl-1,3-butadiene (isoprene) with a H2O molecule in low-temperature noble gas matrices (Ar or Kr) was investigated using infrared absorption spectroscopy. Vibrational peaks arising from 1:1 isoprene-H2O adducts were assigned and compared with the results of quantum chemical calculations. The comparison led to the conclusion that the H2O molecule in the complex preferentially H-bonds to one of the two unsaturated Cdbnd C bonds, and that the binding energy of the complex is comparable to that of the C6H6-H2O complex. The present study suggests that the change in the charge distribution of isoprene due to the formation of a complex with H2O may lead to alteration of the reactivity with respect to the insertion of OH radicals, thereby influencing the formation of aerosols in the atmosphere.

Generalized Reduction Formula for Discrete Wigner Functions of Multiqubit Systems

NASA Astrophysics Data System (ADS)

Srinivasan, K.; Raghavan, G.

2018-03-01

Density matrices and Discrete Wigner Functions are equally valid representations of multiqubit quantum states. For density matrices, the partial trace operation is used to obtain the quantum state of subsystems, but an analogous prescription is not available for discrete Wigner Functions. Further, the discrete Wigner function corresponding to a density matrix is not unique but depends on the choice of the quantum net used for its reconstruction. In the present work, we derive a reduction formula for discrete Wigner functions of a general multiqubit state which works for arbitrary quantum nets. These results would be useful for the analysis and classification of entangled states and the study of decoherence purely in a discrete phase space setting and also in applications to quantum computing.

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

Zúñiga-Segundo, Arturo; Juárez-Amaro, Raúl; Aguilar-Loreto, Omar

We study the atom–field interaction when the field is in a mixture of coherent states. We show that in this case it is possible to calculate analytically the field entropy for times of the order of twice the collapse time. Such analytical results are done with the help of numerical analysis. We also give an expression in terms of Chebyshev polynomials for power of density matrices. - Highlights: • We calculate the field entropy for times of the order of twice the collapse time. • We give a relation between powers of the density matrices of the subsystems. • Entropymore » operators for both subsystems are obtained.« less

Proteolytic and non-proteolytic regulation of collective cell invasion: tuning by ECM density and organization

PubMed Central

Kumar, Sandeep; Kapoor, Aastha; Desai, Sejal; Inamdar, Mandar M.; Sen, Shamik

2016-01-01

Cancer cells manoeuvre through extracellular matrices (ECMs) using different invasion modes, including single cell and collective cell invasion. These modes rely on MMP-driven ECM proteolysis to make space for cells to move. How cancer-associated alterations in ECM influence the mode of invasion remains unclear. Further, the sensitivity of the two invasion modes to MMP dynamics remains unexplored. In this paper, we address these open questions using a multiscale hybrid computational model combining ECM density-dependent MMP secretion, MMP diffusion, ECM degradation by MMP and active cell motility. Our results demonstrate that in randomly aligned matrices, collective cell invasion is more efficient than single cell invasion. Although increase in MMP secretion rate enhances invasiveness independent of cell–cell adhesion, sustenance of collective invasion in dense matrices requires high MMP secretion rates. However, matrix alignment can sustain both single cell and collective cell invasion even without ECM proteolysis. Similar to our in-silico observations, increase in ECM density and MMP inhibition reduced migration of MCF-7 cells embedded in sandwich gels. Together, our results indicate that apart from cell intrinsic factors (i.e., high cell–cell adhesion and MMP secretion rates), ECM density and organization represent two important extrinsic parameters that govern collective cell invasion and invasion plasticity. PMID:26832069

Optical nonlinearities of excitonic states in atomically thin 2D transition metal dichalcogenides

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

Soh, Daniel Beom Soo

We calculated the optical nonlinearities of the atomically thin monolayer transition metal dichalcogenide material (particularly MoS 2), particularly for those linear and nonlinear transition processes that utilize the bound exciton states. We adopted the bound and the unbound exciton states as the basis for the Hilbert space, and derived all the dynamical density matrices that provides the induced current density, from which the nonlinear susceptibilities can be drawn order-by-order via perturbative calculations. We provide the nonlinear susceptibilities for the linear, the second-harmonic, the third-harmonic, and the kerr-type two-photon processes.

Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

DOE PAGES

Weck, Philippe F.; Kim, Eunja; Tikare, Veena; ...

2015-10-13

Here, the elastic properties and mechanical stability of zirconium alloys and zirconium hydrides have been investigated within the framework of density functional perturbation theory. Results show that the lowest-energy cubic Pn-3m with combining macron]m polymorph of δ-ZrH 1.5 does not satisfy all the Born requirements for mechanical stability, unlike its nearly degenerate tetragonal P4 2/ mcm polymorph. Elastic moduli predicted with the Voigt–Reuss–Hill approximations suggest that mechanical stability of α-Zr, Zr-alloy and Zr-hydride polycrystalline aggregates is limited by the shear modulus. According to both Pugh's and Poisson's ratios, α-Zr, Zr-alloy and Zr-hydride polycrystalline aggregates can be considered ductile. The Debyemore » temperatures predicted for γ-ZrH, δ-ZrH 1.5 and ε-ZrH 2 are θ D = 299.7, 415.6 and 356.9 K, respectively, while θ D = 273.6, 284.2, 264.1 and 257.1 K for the α-Zr, Zry-4, ZIRLO and M5 matrices, i.e. suggesting that Zry-4 possesses the highest micro-hardness among Zr matrices.« less

Density-velocity equations with bulk modulus for computational hydro-acoustics

NASA Astrophysics Data System (ADS)

Lin, Po-Hsien; Chen, Yung-Yu; John Yu, S.-T.

2014-02-01

This paper reports a new set of model equations for Computational Hydro Acoustics (CHA). The governing equations include the continuity and the momentum equations. The definition of bulk modulus is used to relate density with pressure. For 3D flow fields, there are four equations with density and velocity components as the unknowns. The inviscid equations are proved to be hyperbolic because an arbitrary linear combination of the three Jacobian matrices is diagonalizable and has a real spectrum. The left and right eigenvector matrices are explicitly derived. Moreover, an analytical form of the Riemann invariants are derived. The model equations are indeed suitable for modeling wave propagation in low-speed, nearly incompressible air and water flows. To demonstrate the capability of the new formulation, we use the CESE method to solve the 2D equations for aeolian tones generated by air flows passing a circular cylinder at Re = 89,000, 46,000, and 22,000. Numerical results compare well with previously published data. By simply changing the value of the bulk modulus, the same code is then used to calculate three cases of water flows passing a cylinder at Re = 89,000, 67,000, and 44,000.

Restricted Closed Shell Hartree Fock Roothaan Matrix Method Applied to Helium Atom Using Mathematica

ERIC Educational Resources Information Center

Acosta, César R.; Tapia, J. Alejandro; Cab, César

2014-01-01

Slater type orbitals were used to construct the overlap and the Hamiltonian core matrices; we also found the values of the bi-electron repulsion integrals. The Hartree Fock Roothaan approximation process starts with setting an initial guess value for the elements of the density matrix; with these matrices we constructed the initial Fock matrix.…

Projected quasiparticle theory for molecular electronic structure

NASA Astrophysics Data System (ADS)

Scuseria, Gustavo E.; Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Samanta, Kousik; Ellis, Jason K.

2011-09-01

We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately broken and restored in a self-consistent variation-after-projection approach. We show that the resulting method yields a comprehensive black-box treatment of static correlations with effective one-electron (mean-field) computational cost. The ensuing wave function is of multireference character and permeates the entire Hilbert space of the problem. The energy expression is different from regular HFB theory but remains a functional of an independent quasiparticle density matrix. All reduced density matrices are expressible as an integration of transition density matrices over a gauge grid. We present several proof-of-principle examples demonstrating the compelling power of projected quasiparticle theory for quantum chemistry.

Global and local approaches to population analysis: Bonding patterns in superheavy element compounds

NASA Astrophysics Data System (ADS)

Oleynichenko, Alexander; Zaitsevskii, Andréi; Romanov, Stepan; Skripnikov, Leonid V.; Titov, Anatoly V.

2018-03-01

Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of molecular Kohn-Sham density matrices in the vicinity of heavy nuclei. The difference in populations of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential for understanding the peculiarities of chemical bonding in superheavy element compounds. The results are fully compatible with those obtained by the relativistic iterative version of conventional projection analysis of global density matrices.

[Morphology of collagen matrices for tissue engineering (biocompatibility, biodegradation, tissue response)].

PubMed

Shekhter, A B; Guller, A E; Istranov, L P; Istranova, E V; Butnaru, D V; Vinarov, A Z; Zakharkina, O L; Kurkov, A V; Kantimerov, D F; Antonov, E N; Marisov, L V; Glybochko, P V

2015-01-01

to perform a comparative morphological study of biocompatibility, biodegradation, and tissue response to implantation of collagen matrices (scaffolds) for tissue engineering in urology and other areas of medicine. Nine matrix types, such as porous materials reconstructed from collagen solution; a collagen sponge-vicryl mesh composite; decellularized and freeze-dried bovine, equine, and fish dermis; small intestinal submucosa, decellularized bovine dura mater; and decellularized human femoral artery, were implanted subcutaneously in 225 rats. The tissues at the implantation site were investigated for a period of 5 to 90 days. Classical histology and nonlinear optical microscopy (NLOM) were applied. The investigations showed no rejection of all the collagen materials. The period of matrix bioresorption varied from 10 days for collagen sponges to 2 months for decellularized and freeze-dried vessels and vicryl meshes. Collagen was prone to macrophage resorption and enzymatic lysis, being replaced by granulation tissue and then fibrous tissue, followed by its involution. NLOM allowed the investigators to study the number, density, interposition, and spatial organization of collagen structures in the matrices and adjacent tissues, and their change over time during implantation. The performed investigation could recommend three matrices: hybrid collagen/vicryl composite; decellularized bovine dermis; and decellularized porcine small intestinal submucosa, which are most adequate for tissue engineering in urology. These and other collagen matrices may be used in different areas of regenerative medicine.

Phase space explorations in time dependent density functional theory

NASA Astrophysics Data System (ADS)

Rajam, Aruna K.

Time dependent density functional theory (TDDFT) is one of the useful tools for the study of the dynamic behavior of correlated electronic systems under the influence of external potentials. The success of this formally exact theory practically relies on approximations for the exchange-correlation potential which is a complicated functional of the co-ordinate density, non-local in space and time. Adiabatic approximations (such as ALDA), which are local in time, are most commonly used in the increasing applications of the field. Going beyond ALDA, has been proved difficult leading to mathematical inconsistencies. We explore the regions where the theory faces challenges, and try to answer some of them via the insights from two electron model systems. In this thesis work we propose a phase-space extension of the TDDFT. We want to answer the challenges the theory is facing currently by exploring the one-body phase-space. We give a general introduction to this theory and its mathematical background in the first chapter. In second chapter, we carryout a detailed study of instantaneous phase-space densities and argue that the functionals of distributions can be a better alternative to the nonlocality issue of the exchange-correlation potentials. For this we study in detail the interacting and the non-interacting phase-space distributions for Hookes atom model. The applicability of ALDA-based TDDFT for the dynamics in strongfields can become severely problematic due to the failure of single-Slater determinant picture.. In the third chapter, we analyze how the phase-space distributions can shine some light into this problem. We do a comparative study of Kohn-Sham and interacting phase-space and momentum distributions for single ionization and double ionization systems. Using a simple model of two-electron systems, we have showed that the momentum distribution computed directly from the exact KS system contains spurious oscillations: a non-classical description of the essentially classical two-electron dynamics. In Time dependent density matrix functional theory (TDDMFT), the evolution scheme of the 1RDM (first order reduced density matrix) contains second-order reduced density matrix (2RDM), which has to be expressed in terms of 1RDMs. Any non-correlated approximations (Hartree-Fock) for 2RDM would fail to capture the natural occupations of the system. In our fourth chapter, we show that by applying the quasi-classical and semi-classical approximations one can capture the natural occupations of the excited systems. We study a time-dependent Moshinsky atom model for this. The fifth chapter contains a comparative work on the existing non-local exchange-correlation kernels that are based on current density response frame work and the co-moving frame work. We show that the two approaches though coinciding with each other in linear response regime, actually turn out to be different in non-linear regime.

Influence of Tm+3 concentration on the non-linear optical effects of the BiB3O6 : Tm3+ glass nanoparticle-doped polymer

NASA Astrophysics Data System (ADS)

Majchrowski, A.; Ebothe, J.; Ozga, K.; Kityk, I. V.; Reshak, A. H.; Lukasiewicz, T.; Brik, M. G.

2010-01-01

It is shown that BiB3O6 : Tm3+ glass nanoparticles incorporated into polymethylmethacrylate (PMMA) and polycarbonate (PC) polymer matrices show good second-order susceptibilities under bicolour coherent laser treatment. It is found that only during incorporation into highly polarized PC matrices could one observe an enhancement of the second-order susceptibilities with increasing laser treated power densities. The main increase is observed for all samples at power densities equal to about 0.4 GW cm-2. After passing this value there is a saturation of the output susceptibilities and even an abrupt decrease. The most striking feature is the achievement of second-order susceptibilities equal to about 5 pm V-1 for samples containing 4% nanoparticle (NP) content in the PC matrix. A further increase in the NP concentration to 6% leads to a decrease in susceptibility to 15%. In the case of PMMA matrices these changes do not exceed the background. The same situation is present for the pure BIBO and low-doped Tm materials. The effect is maximal for a low concentration of Tm—about 0.75%. In the case of bulk glasses the intensity dependences of the second-harmonic generation unambiguously show that the achieved maximal values of second-order susceptibilities do not exceed 3 pm V-1 for 0.5% Tm concentration.

Kinematic state estimation and motion planning for stochastic nonholonomic systems using the exponential map

PubMed Central

Park, Wooram; Liu, Yan; Zhou, Yu; Moses, Matthew; Chirikjian, Gregory S.

2010-01-01

SUMMARY A nonholonomic system subjected to external noise from the environment, or internal noise in its own actuators, will evolve in a stochastic manner described by an ensemble of trajectories. This ensemble of trajectories is equivalent to the solution of a Fokker–Planck equation that typically evolves on a Lie group. If the most likely state of such a system is to be estimated, and plans for subsequent motions from the current state are to be made so as to move the system to a desired state with high probability, then modeling how the probability density of the system evolves is critical. Methods for solving Fokker-Planck equations that evolve on Lie groups then become important. Such equations can be solved using the operational properties of group Fourier transforms in which irreducible unitary representation (IUR) matrices play a critical role. Therefore, we develop a simple approach for the numerical approximation of all the IUR matrices for two of the groups of most interest in robotics: the rotation group in three-dimensional space, SO(3), and the Euclidean motion group of the plane, SE(2). This approach uses the exponential mapping from the Lie algebras of these groups, and takes advantage of the sparse nature of the Lie algebra representation matrices. Other techniques for density estimation on groups are also explored. The computed densities are applied in the context of probabilistic path planning for kinematic cart in the plane and flexible needle steering in three-dimensional space. In these examples the injection of artificial noise into the computational models (rather than noise in the actual physical systems) serves as a tool to search the configuration spaces and plan paths. Finally, we illustrate how density estimation problems arise in the characterization of physical noise in orientational sensors such as gyroscopes. PMID:20454468

Modulation of hematopoietic progenitor cell fate in vitro by varying collagen oligomer matrix stiffness in the presence or absence of osteoblasts.

PubMed

Chitteti, Brahmananda Reddy; Kacena, Melissa A; Voytik-Harbin, Sherry L; Srour, Edward F

2015-10-01

To recreate the in vivo hematopoietic cell microenvironment or niche and to study the impact of extracellular matrix (ECM) biophysical properties on hematopoietic progenitor cell (HPC) proliferation and function, mouse bone-marrow derived HPC (Lin-Sca1+cKit+/(LSK) were cultured within three-dimensional (3D) type I collagen oligomer matrices. To generate a more physiologic milieu, 3D cultures were established in both the presence and absence of calvariae-derived osteoblasts (OB). Collagen oligomers were polymerized at varying concentration to give rise to matrices of different fibril densities and therefore matrix stiffness (shear storage modulus, 50-800 Pa). Decreased proliferation and increased clonogenicity of LSK cells was associated with increase of matrix stiffness regardless of whether OB were present or absent from the 3D culture system. Also, regardless of whether OB were or were not added to the 3D co-culture system, LSK within 800 Pa collagen oligomer matrices maintained the highest percentage of Lin-Sca1+ cells as well as higher percentage of cells in quiescent state (G0/G1) compared to 50 Pa or 200Pa matrices. Collectively, these data illustrate that biophysical features of collagen oligomer matrices, specifically fibril density-induced modulation of matrix stiffness, provide important guidance cues in terms of LSK expansion and differentiation and therefore maintenance of progenitor cell function. Copyright © 2015. Published by Elsevier B.V.

Gyroaveraging operations using adaptive matrix operators

NASA Astrophysics Data System (ADS)

Dominski, Julien; Ku, Seung-Hoe; Chang, Choong-Seock

2018-05-01

A new adaptive scheme to be used in particle-in-cell codes for carrying out gyroaveraging operations with matrices is presented. This new scheme uses an intermediate velocity grid whose resolution is adapted to the local thermal Larmor radius. The charge density is computed by projecting marker weights in a field-line following manner while preserving the adiabatic magnetic moment μ. These choices permit to improve the accuracy of the gyroaveraging operations performed with matrices even when strong spatial variation of temperature and magnetic field is present. Accuracy of the scheme in different geometries from simple 2D slab geometry to realistic 3D toroidal equilibrium has been studied. A successful implementation in the gyrokinetic code XGC is presented in the delta-f limit.

Effects of lattice morphology upon reaction dynamics in matrix-isolated systems

NASA Astrophysics Data System (ADS)

Raff, Lionel M.

1992-11-01

The dynamics of the cis-d2-ethylene+F2 addition reaction and the subsequent reaction dynamics of the products isolated in vapor-deposited Ar matrices at 12 K are investigated using trajectory methods that incorporate nonstatistical sampling to enhance the reaction probabilities. The matrix-isolated cis-d2-ethylene+F2 system is generated using a combination of Monte Carlo, damped trajectory, and volume contraction methods. Transport effects of the bulk are simulated using the velocity reset procedure developed by Riley et al. [J. Chem. Phys. 88, 5934 (1988)]. The potential-energy hypersurface is the same as that employed in our previous investigations of the matrix-isolated, decomposition dynamics of 1,2-difluoroethane-d4 and the bimolecular cis-d2-ethylene+F2 system in face-centered-cubic (fcc) matrices [J. Chem. Phys. 93, 3160 (1990); 95, 8901 (1991)]. It is found that matrices generated by these methods are amorphous with numerous vacancies and other imperfections. On the average, there are approximately three vacancies about each lattice atom compared to the fcc crystal. The calculated lattice density is about 82% that for a bulk fcc Ar solid. Computed radial distribution functions resemble those expected for a liquid which exhibits some short-range order. The imperfections of the lattice remain even after substantial annealing at 50 K. The calculated energy relaxation rate to the lattice phonon modes in these amorphous matrices is about a factor of 4 less than that for a close-packed fcc lattice. The 1,2-difluoroethane product is formed primarily via an αβ-addition process, as is the case for fcc matrices. However, the prominence of this pathway is greatly reduced. The major process leading to a fluoroethylene elimination product in amorphous matrices involves an atomic addition mechanism. Such a reaction path accounts for 94% of the elimination reactions. The probability of internal rotation about the C■C double bond in the fluoroethylene product is increased fivefold over that for fcc lattices. The calculated stabilization/elimination product ratio, the cis/trans ratios of fluoroethylene products, and the HF/DF elimination ratio are all found to be in fair to good accord with the reported experimental data. It is concluded that accurate simulation of matrix-isolation experiments requires a matrix model that properly represents the lattice structure present in the experiments.

Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

PubMed Central

Mester, Dávid

2017-01-01

A reduced-cost density fitting (DF) linear-response second-order coupled-cluster (CC2) method has been developed for the evaluation of excitation energies. The method is based on the simultaneous truncation of the molecular orbital (MO) basis and the auxiliary basis set used for the DF approximation. For the reduction of the size of the MO basis, state-specific natural orbitals (NOs) are constructed for each excited state using the average of the second-order Møller–Plesset (MP2) and the corresponding configuration interaction singles with perturbative doubles [CIS(D)] density matrices. After removing the NOs of low occupation number, natural auxiliary functions (NAFs) are constructed [M. Kállay, J. Chem. Phys. 141, 244113 (2014)], and the NAF basis is also truncated. Our results show that, for a triple-zeta basis set, about 60% of the virtual MOs can be dropped, while the size of the fitting basis can be reduced by a factor of five. This results in a dramatic reduction of the computational costs of the solution of the CC2 equations, which are in our approach about as expensive as the evaluation of the MP2 and CIS(D) density matrices. All in all, an average speedup of more than an order of magnitude can be achieved at the expense of a mean absolute error of 0.02 eV in the calculated excitation energies compared to the canonical CC2 results. Our benchmark calculations demonstrate that the new approach enables the efficient computation of CC2 excitation energies for excited states of all types of medium-sized molecules composed of up to 100 atoms with triple-zeta quality basis sets. PMID:28527453

Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

DOE PAGES

Hubertus J. J. van Dam

2016-04-27

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

Characterization of solidified radioactive waste due to the incorporation of high- and low-density polyethylene granules and titanium dioxide in mortar matrices

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

Peric, A.

1997-12-31

The rutile form of titanium dioxide and granules of high density polyethylene (PEHD) and low density polyethylene (PELD) were used to prepare mortar matrices for immobilization of radioactive waste materials containing {sup 137}Cs. PELD, PEHD and TiO{sub 2} were added to mortar matrix preparations with the objective of improving physico-chemical characteristics of the radwaste-mortar matrix mixtures, in particular the leach-rate of the immobilized radionuclide. One type of PELD and two types of PEHD were used to replace 50 wt.% of stone granules normally used in the matrix, in order to decrease the porosity and density of the mortar matrix andmore » to avoid segregation of the stone particles at the bottom of the immobilized radioactive waste cylindrical form. TiO{sub 2} was also added to the mortar formulation, replacing 5 and 8 wt.% of the total cement weight. Cured samples were investigated under temperature stress conditions, where the temperature extremes were: T{sub min} = {minus}20 C, T{sub max} = +70 C. Samples were periodically immersed in distilled water at the ambient room temperature, after each freezing and heating treatment. Results of accelerated leaching experiments for these samples and samples prepared exclusively with polyethylenes replacing 100% of the stone granules and TiO{sub 2}, treated in nonaccelerated leaching experiments, were compared. Even using an accelerated ageing leach test that overestimates {sup 137}Cs leach rates, it can be deduced, that radionuclide leach rates from the radioactive waste mortar mixture forms were improved. Leach rates decreased from 5%, for the material prepared with stone aggregate, to 3.1 to 4.0%, for the materials prepared solely with PEHD, PELD or TiO{sub 2}, and to about 3% for all six types of the TiO{sub 2}-PEHD and TiO{sub 2}-PELD mixtures tested.« less

Course 4: Density Functional Theory, Methods, Techniques, and Applications

NASA Astrophysics Data System (ADS)

Chrétien, S.; Salahub, D. R.

Contents 1 Introduction 2 Density functional theory 2.1 Hohenberg and Kohn theorems 2.2 Levy's constrained search 2.3 Kohn-Sham method 3 Density matrices and pair correlation functions 4 Adiabatic connection or coupling strength integration 5 Comparing and constrasting KS-DFT and HF-CI 6 Preparing new functionals 7 Approximate exchange and correlation functionals 7.1 The Local Spin Density Approximation (LSDA) 7.2 Gradient Expansion Approximation (GEA) 7.3 Generalized Gradient Approximation (GGA) 7.4 meta-Generalized Gradient Approximation (meta-GGA) 7.5 Hybrid functionals 7.6 The Optimized Effective Potential method (OEP) 7.7 Comparison between various approximate functionals 8 LAP correlation functional 9 Solving the Kohn-Sham equations 9.1 The Kohn-Sham orbitals 9.2 Coulomb potential 9.3 Exchange-correlation potential 9.4 Core potential 9.5 Other choices and sources of error 9.6 Functionality 10 Applications 10.1 Ab initio molecular dynamics for an alanine dipeptide model 10.2 Transition metal clusters: The ecstasy, and the agony... 10.3 The conversion of acetylene to benzene on Fe clusters 11 Conclusions

Dense tissue-like collagen matrices formed in cell-free conditions.

PubMed

Mosser, Gervaise; Anglo, Anny; Helary, Christophe; Bouligand, Yves; Giraud-Guille, Marie-Madeleine

2006-01-01

A new protocol was developed to produce dense organized collagen matrices hierarchically ordered on a large scale. It consists of a two stage process: (1) the organization of a collagen solution and (2) the stabilization of the organizations by a sol-gel transition that leads to the formation of collagen fibrils. This new protocol relies on the continuous injection of an acid-soluble collagen solution into glass microchambers. It leads to extended concentration gradients of collagen, ranging from 5 to 1000 mg/ml. The self-organization of collagen solutions into a wide array of spatial organizations was investigated. The final matrices obtained by this procedure varied in concentration, structure and density. Changes in the liquid state of the samples were followed by polarized light microscopy, and the final stabilized gel states obtained after fibrillogenesis were analyzed by both light and electron microscopy. Typical organizations extended homogeneously by up to three centimetres in one direction and several hundreds of micrometers in other directions. Fibrillogenesis of collagen solutions of high and low concentrations led to fibrils spatially arranged as has been described in bone and derm, respectively. Moreover, a relationship was revealed between the collagen concentration and the aggregation of and rotational angles between lateral fibrils. These results constitute a strong base from which to further develop highly enriched collagen matrices that could lead to substitutes that mimic connective tissues. The matrices thus obtained may also be good candidates for the study of the three-dimensional migration of cells.

Hybrid reconstruction of quantum density matrix: when low-rank meets sparsity

NASA Astrophysics Data System (ADS)

Li, Kezhi; Zheng, Kai; Yang, Jingbei; Cong, Shuang; Liu, Xiaomei; Li, Zhaokai

2017-12-01

Both the mathematical theory and experiments have verified that the quantum state tomography based on compressive sensing is an efficient framework for the reconstruction of quantum density states. In recent physical experiments, we found that many unknown density matrices in which people are interested in are low-rank as well as sparse. Bearing this information in mind, in this paper we propose a reconstruction algorithm that combines the low-rank and the sparsity property of density matrices and further theoretically prove that the solution of the optimization function can be, and only be, the true density matrix satisfying the model with overwhelming probability, as long as a necessary number of measurements are allowed. The solver leverages the fixed-point equation technique in which a step-by-step strategy is developed by utilizing an extended soft threshold operator that copes with complex values. Numerical experiments of the density matrix estimation for real nuclear magnetic resonance devices reveal that the proposed method achieves a better accuracy compared to some existing methods. We believe that the proposed method could be leveraged as a generalized approach and widely implemented in the quantum state estimation.

Derivation of an eigenvalue probability density function relating to the Poincaré disk

NASA Astrophysics Data System (ADS)

Forrester, Peter J.; Krishnapur, Manjunath

2009-09-01

A result of Zyczkowski and Sommers (2000 J. Phys. A: Math. Gen. 33 2045-57) gives the eigenvalue probability density function for the top N × N sub-block of a Haar distributed matrix from U(N + n). In the case n >= N, we rederive this result, starting from knowledge of the distribution of the sub-blocks, introducing the Schur decomposition and integrating over all variables except the eigenvalues. The integration is done by identifying a recursive structure which reduces the dimension. This approach is inspired by an analogous approach which has been recently applied to determine the eigenvalue probability density function for random matrices A-1B, where A and B are random matrices with entries standard complex normals. We relate the eigenvalue distribution of the sub-blocks to a many-body quantum state, and to the one-component plasma, on the pseudosphere.

Design of experiments approach to engineer cell-secreted matrices for directing osteogenic differentiation.

PubMed

Decaris, Martin L; Leach, J Kent

2011-04-01

The presentation of extracellular matrix (ECM) proteins provides an opportunity to instruct the phenotype and behavior of responsive cells. Decellularized cell-secreted matrix coatings (DM) represent a biomimetic culture surface that retains the complexity of the natural ECM. Microenvironmental culture conditions alter the composition of these matrices and ultimately the ability of DMs to direct cell fate. We employed a design of experiments (DOE) multivariable analysis approach to determine the effects and interactions of four variables (culture duration, cell seeding density, oxygen tension, and media supplementation) on the capacity of DMs to direct the osteogenic differentiation of human mesenchymal stem cells (hMSCs). DOE analysis revealed that matrices created with extended culture duration, ascorbate-2-phosphate supplementation, and in ambient oxygen tension exhibited significant correlations with enhanced hMSC differentiation. We validated the DOE model results using DMs predicted to have superior (DM1) or lesser (DM2) osteogenic potential for naïve hMSCs. Compared to cells on DM2, hMSCs cultured on DM1 expressed 2-fold higher osterix levels and deposited 3-fold more calcium over 3 weeks. Cells on DM1 coatings also exhibited greater proliferation and viability compared to DM2-coated substrates. This study demonstrates that DOE-based analysis is a powerful tool for optimizing engineered systems by identifying significant variables that have the greatest contribution to the target output.

The Mid-Infrared Absorption Spectra of Neutral PAHs in Dense Interstellar Clouds

NASA Technical Reports Server (NTRS)

Bernstein, M. P.; Sandford, S. A.; Allamandola, L. J.

2005-01-01

Polycyclic aromatic hydrocarbons (PAHs) are common throughout the universe and are expected to be present in dense interstellar clouds. In these environments, some P.4Hs may be present in the gas phase, but most should be frozen into ice mantles or adsorbed onto dust grains and their spectral features are expected to be seen in absorption. Here we extend our previous work on the infrared spectral properties of the small PAH naphthalene (C10H8) in several media to include the full mid-infrared laboratory spectra of 11 other PAHs and related aromatic species frozen in H2O ices. These include the molecules 1,2-dihydronaphthalene, anthracene, 9,1O-dihydroanthracene, phenanthrene, pyrene, benzo[e]pyrene, perylene, benzo(k)fluoranthene, pentacene, benzo[ghi]perylene, and coronene. These results demonstrate that PAHs and related molecules, as a class, show the same spectral behaviors as naphthalene when incorporated into H2O-rich matrices. When compared to the spectra of these same molecules isolated in inert matrices (e.g., Ar or N2), the absorption bands produced when they are frozen in H2O matrices are broader (factors of 3-10), show small position shifts in either direction (usually < 4/cm, always < 10/cm), and show variable changes in relative band strengths (typically factors of 1-3). There is no evidence of systematic increases or decreases in the absolute strengths of the bands of these molecules when they are incorporated in H2O matrices. In H2O-rich ices, their absorption bands are relatively insensitive to concentration over the range of 10 < H2O/PAH < 200): The absorption bands of these molecules are also insensitive to temperature over the 10 K < T < 125 K range, although the spectra can show dramatic changes as the ices are warmed through the temperature range in which amorphous H2O ice converts to its cubic and hexagonal crystalline forms (T > 125 Kj. Given the small observed band shifts cause by H2O, the current database of spectra from Ar matrix-isolated neutral PAHs and related molecules should be useful for the search for these species in dense clouds on the basis of observed absorption band positions. Furthermore, these data permit determination of column densities to better than a factor of 3 for PAHs in dense clouds. Column density determination of detected aromatics to better than a factor of 3 will, however, require good knowledge about the nature of the matrix in which the PAH is embedded and laboratory studies of relevant samples.

A matrix contraction process

NASA Astrophysics Data System (ADS)

Wilkinson, Michael; Grant, John

2018-03-01

We consider a stochastic process in which independent identically distributed random matrices are multiplied and where the Lyapunov exponent of the product is positive. We continue multiplying the random matrices as long as the norm, ɛ, of the product is less than unity. If the norm is greater than unity we reset the matrix to a multiple of the identity and then continue the multiplication. We address the problem of determining the probability density function of the norm, \

[Properties and infiltration arts of machinable infiltration ceramic(MIC)].

PubMed

Yang, H; Xian, S; Liao, Y; Xue, Y; Chai, F

2000-06-01

The purpose of this study is to explore the infiltration arts of MIC and study the effects of different packing density of Al2O3 matrix on the properties of MIC. alpha-Al2O3 specimens were fabricated by pouring alpha-Al2O3 slip with different powder/liquid ratios(P/L = 3.5, 7.5, 10.5) into a mold, and subsequently pre-fired at 1160 degrees C for 6 hours to form Al2O3 matrix. The packing density of the matrices were measured. Infiltration concepts were introduced into this study by infiltrating molten mica micro-crystalline glass into the porous Al2O3 matrix at 1160 degrees C for 6 hours to form a continuous interpenetrating composite. The composite then underwent micro-crystallization by nucleating at 550 degrees C for 1 hour and crystallizing at 900 degrees C for 1 hour, which resulted in the MIC. Mechanical properties including three point flexural strength, elastic modulus, Vicker's hardness, indentation fracture toughness and Weibull's modulus of flexural strength were determined. Parameters of machinability(H/KIC)2 of MIC were calculated. XRD and SEM were employed to study its microstructure. The resulted matrices reached packing densities of 63%, 76%, 78% with P/L of 3.5, 7.5 and 10.5. The MIC attained high strength and good machinability after infiltration. Three-point flexural strength and indentation fracture toughness were 342, 431, 374 MPa and 4.05, 4.14, 5.02 MPa m1/2 for MIC with packing density of 63%, 76%, 78% separately. And parameters of machinability were 5.41, 6.84 and 7.39 respectively. Packing density of Al2O3 matrix significantly influenced the mechanical properties. Maximum properties were obtained with a matrix packing density of 75%(P/L = 7.5), with a Weibull's modulus of flexural strength of 6.8. Machinability decreased with the increase of P/L ratio. Micro-crystallizing treatment resulted in the formation of evenly distributed mica crystalline in the composite, which contributed to the high strength of this composite material. MIC is a new infiltrated ceramic with favorable strength and machinability which can satisfy the prosthodontic requirements as all ceramic crown and bridge materials, it also shows promising outlook for future developments and clinical usage.

Gyroaveraging operations using adaptive matrix operators

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

Dominski, Julien; Ku, Seung -Hoe; Chang, Choong -Seock

A new adaptive scheme to be used in particle-in-cell codes for carrying out gyroaveraging operations with matrices is presented. This new scheme uses an intermediate velocity grid whose resolution is adapted to the local thermal Larmor radius. The charge density is computed by projecting marker weights in a field-line following manner while preserving the adiabatic magnetic moment μ. These choices permit to improve the accuracy of the gyroaveraging operations performed with matrices even when strong spatial variation of temperature and magnetic field is present. Accuracy of the scheme in different geometries from simple 2D slab geometry to realistic 3D toroidalmore » equilibrium has been studied. As a result, a successful implementation in the gyrokinetic code XGC is presented in the delta-f limit.« less

Gyroaveraging operations using adaptive matrix operators

DOE PAGES

Dominski, Julien; Ku, Seung -Hoe; Chang, Choong -Seock

2018-05-17

A new adaptive scheme to be used in particle-in-cell codes for carrying out gyroaveraging operations with matrices is presented. This new scheme uses an intermediate velocity grid whose resolution is adapted to the local thermal Larmor radius. The charge density is computed by projecting marker weights in a field-line following manner while preserving the adiabatic magnetic moment μ. These choices permit to improve the accuracy of the gyroaveraging operations performed with matrices even when strong spatial variation of temperature and magnetic field is present. Accuracy of the scheme in different geometries from simple 2D slab geometry to realistic 3D toroidalmore » equilibrium has been studied. As a result, a successful implementation in the gyrokinetic code XGC is presented in the delta-f limit.« less

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.

Local entanglement entropy of fermions as a marker of quantum phase transition in the one-dimensional Hubbard model

NASA Astrophysics Data System (ADS)

Cha, Min-Chul; Chung, Myung-Hoon

2018-05-01

We study quantum phase transition of interacting fermions by measuring the local entanglement entropy in the one-dimensional Hubbard model. The reduced density matrices for blocks of a few sites are constructed from the ground state wave function in infinite systems by adopting the matrix product state representation where time-evolving block decimations are performed to obtain the lowest energy states. The local entanglement entropy, constructed from the reduced density matrices, as a function of the chemical potential shows clear signatures of the Mott transition. The value of the central charge, numerically determined from the universal properties of the local entanglement entropy, confirms that the transition is caused by the suppression of the charge degrees of freedom.

Asymmetric correlation matrices: an analysis of financial data

NASA Astrophysics Data System (ADS)

Livan, G.; Rebecchi, L.

2012-06-01

We analyse the spectral properties of correlation matrices between distinct statistical systems. Such matrices are intrinsically non-symmetric, and lend themselves to extend the spectral analyses usually performed on standard Pearson correlation matrices to the realm of complex eigenvalues. We employ some recent random matrix theory results on the average eigenvalue density of this type of matrix to distinguish between noise and non-trivial correlation structures, and we focus on financial data as a case study. Namely, we employ daily prices of stocks belonging to the American and British stock exchanges, and look for the emergence of correlations between two such markets in the eigenvalue spectrum of their non-symmetric correlation matrix. We find several non trivial results when considering time-lagged correlations over short lags, and we corroborate our findings by additionally studying the asymmetric correlation matrix of the principal components of our datasets.

Theory and analysis of statistical discriminant techniques as applied to remote sensing data

NASA Technical Reports Server (NTRS)

Odell, P. L.

1973-01-01

Classification of remote earth resources sensing data according to normed exponential density statistics is reported. The use of density models appropriate for several physical situations provides an exact solution for the probabilities of classifications associated with the Bayes discriminant procedure even when the covariance matrices are unequal.

Raney Distributions and Random Matrix Theory

NASA Astrophysics Data System (ADS)

Forrester, Peter J.; Liu, Dang-Zheng

2015-03-01

Recent works have shown that the family of probability distributions with moments given by the Fuss-Catalan numbers permit a simple parameterized form for their density. We extend this result to the Raney distribution which by definition has its moments given by a generalization of the Fuss-Catalan numbers. Such computations begin with an algebraic equation satisfied by the Stieltjes transform, which we show can be derived from the linear differential equation satisfied by the characteristic polynomial of random matrix realizations of the Raney distribution. For the Fuss-Catalan distribution, an equilibrium problem characterizing the density is identified. The Stieltjes transform for the limiting spectral density of the singular values squared of the matrix product formed from inverse standard Gaussian matrices, and standard Gaussian matrices, is shown to satisfy a variant of the algebraic equation relating to the Raney distribution. Supported on , we show that it too permits a simple functional form upon the introduction of an appropriate choice of parameterization. As an application, the leading asymptotic form of the density as the endpoints of the support are approached is computed, and is shown to have some universal features.

Crystallization behavior and properties of BaO-Al2O3-2SiO2 glass matrices

NASA Technical Reports Server (NTRS)

Drummond, Charles H., III; Bansal, Narottam P.

1990-01-01

Glass of stoichiometric celsian composition, BaO-Al2O3-SiO2, has a density of 3.39 g/cu cm, a thermal expansion coefficient of 6.6 x 10 to the -6th/C, a glass-transition temperature of 910 C, and a dilatometric softening point of 925 C. On heat treatment, only hexacelsian crystallized out on the surface, but both celsian and hexacelsian were present in the bulk. Effects of cold isostatic pressing (CIP), sintering, and hot-pressing, in the presence and absence of an additive, on the formation of the celsian phase in the glass have been studied. CIP'd samples, after appropriate heat treatments, always crystallized out as celsian, whereas presence of 5-10 wt pct of an additive was necessary for formation of celsian in sintered as well as hot-pressed specimens. Green density increased with CIP'ing pressure but had no effect on sintered density. Hot-pressing resulted in fully dense samples.

A simple molecular orbital treatment of current distributions in quantum transport through molecular junctions

NASA Astrophysics Data System (ADS)

Jhan, Sin-Mu; Jin, Bih-Yaw

2017-11-01

A simple molecular orbital treatment of local current distributions inside single molecular junctions is developed in this paper. Using the first-order perturbation theory and nonequilibrium Green's function techniques in the framework of Hückel theory, we show that the leading contributions to local current distributions are directly proportional to the off-diagonal elements of transition density matrices. Under the orbital approximation, the major contributions to local currents come from a few dominant molecular orbital pairs which are mixed by the interactions between the molecule and electrodes. A few simple molecular junctions consisting of single- and multi-ring conjugated systems are used to demonstrate that local current distributions inside molecular junctions can be decomposed by partial sums of a few leading contributing transition density matrices.

Low-density, high-strength intermetallic matrix composites by XD (trademark) synthesis

NASA Technical Reports Server (NTRS)

Kumar, K. S.; Dipietro, M. S.; Brown, S. A.; Whittenberger, J. D.

1991-01-01

A feasibility study was conducted to evaluate the potential of particulate composites based on low-density, L1(sub 2) trialuminide matrices for high-temperature applications. The compounds evaluated included Al22Fe3Ti8 (as a multiphase matrix), Al67Ti25Cr8, and Al66Ti25Mn9. The reinforcement consisted of TiB2 particulates. The TiB2 composites were processed by ingot and powder metallurgy techniques. Microstructural characterization and mechanical testing were performed in the hot-pressed and hot-isostatic-pressed condition. The casting were sectioned and isothermally forged into pancakes. All the materials were tested in compression as a function of temperature, and at high temperatures as a function of strain rate. The test results are discussed.

A state interaction spin-orbit coupling density matrix renormalization group method

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2016-06-01

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.

PubMed

Malone, Fionn D; Blunt, N S; Brown, Ethan W; Lee, D K K; Spencer, J S; Foulkes, W M C; Shepherd, James J

2016-09-09

The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10^{124} matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k-space configuration path-integral formalism disagree by up to ∼10% at certain reduced temperatures T/T_{F}≤0.5 and densities r_{s}≤1. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T/T_{F}≥1 and r_{s}≤2.

Application of Semi-Definite Programming for Many-Fermion Systems

NASA Astrophysics Data System (ADS)

Zhao, Zhengji; Braams, Bastiaan; Fukuda, Mituhiro; Overton, Michael

2003-03-01

The ground state energy and other important observables of a many-fermion system with one- and two-body interactions only can all be obtained from the first order and second order Reduced Density Matrices (RDM's) of the system. Using these density matrices and a family of associated representability conditions one may obtain an approximation method for electronic structure theory that is in the mathematical form of Semi-Definite Programming (SDP): minimize a linear matrix functional over a space of positive semidefinite matrices subject to linear constraints. The representability conditions are some known necessary conditions, starting with the well-known P, Q, and G conditions [Claude Garrod and Jerome K. Percus, Reducation of the N-Particle Variational Problem, J. Math. Phys. 5 (1964) 1756-1776]. The RDM method with SDP has great potential advantages over the wave function method when the particle number N is large. The dimension of the full configuration space increases exponentially with N, but in RDM method with SDP the dimension of the objective matrix (which includes RDM's) increases only polynomially with N. We will report on the effect of adding the generalized three-index conditions proposed in [R. M. Erdahl, Representability, Int. J. Quantum Chem. 13 (1978) 697-718].

Multiple emissions of benzil at room temperature and 77 K and their assignments from ab initio quantum chemical calculations

NASA Astrophysics Data System (ADS)

Bhattacharya, Bhaswati; Jana, Barnali; Bose, Debosreeta; Chattopadhyay, Nitin

2011-01-01

Multiple emissions have been observed from benzil under different conditions in solutions at room temperature as well as in low temperature glass matrices at 77 K. Low temperature emission has been monitored in rigid matrices frozen under different conditions of illumination. Steady state and time-resolved results together with the ab initio quantum chemical calculations provide, for the first time, the assignments of the different fluorescence bands to the different geometries and/or electronic states of the fluorophore molecule. It is revealed that the skew form of benzil emits from the first (S1) as well as the second excited singlet (S2) states depending on the excitation wavelength, while the relaxed transplanar conformer fluoresces only from the S1 state. The yet unexplored emission band peaking at around 360 nm has been assigned to originate from the S2 state. Ab initio calculations using the density functional theory at B3LYP/6-31G** level corroborate well with the experimental observations.

Multiple emissions of benzil at room temperature and 77 K and their assignments from ab initio quantum chemical calculations.

PubMed

Bhattacharya, Bhaswati; Jana, Barnali; Bose, Debosreeta; Chattopadhyay, Nitin

2011-01-28

Multiple emissions have been observed from benzil under different conditions in solutions at room temperature as well as in low temperature glass matrices at 77 K. Low temperature emission has been monitored in rigid matrices frozen under different conditions of illumination. Steady state and time-resolved results together with the ab initio quantum chemical calculations provide, for the first time, the assignments of the different fluorescence bands to the different geometries and∕or electronic states of the fluorophore molecule. It is revealed that the skew form of benzil emits from the first (S(1)) as well as the second excited singlet (S(2)) states depending on the excitation wavelength, while the relaxed transplanar conformer fluoresces only from the S(1) state. The yet unexplored emission band peaking at around 360 nm has been assigned to originate from the S(2) state. Ab initio calculations using the density functional theory at B3LYP∕6-31G∗∗ level corroborate well with the experimental observations.

Very High Frequency Epr: Instrument and Applications

NASA Astrophysics Data System (ADS)

Wang, Wei

Most Electron Paramagnetic Resonance (EPR, also known as ESR or EMR) experiments are performed at conventional 9 GHz or 35 GHz frequency. But there are numerous situations in which a large increase in the microwave frequency (and/or magnetic field) will result in substantial increase in the information content in EPR spectra. This has motivated us to construct a very high frequency (VHF, 95 GHz) EPR spectrometer at Illinois EPR Research Center. Many advantages of VHF EPR are demonstrated through examples in Chapter 1. The spectrometer and some unique aspects of the instrument are described and documented in Chapter 2. Chapter 3 reports use of the VHF EPR technique to study the structure/spectral relationship of a homologous series of thiophenes, which may be constituents of coal. Two successful methods to generate the cation radicals of these organic sulfur compounds are found. The g matrices (tensors) of the thiophenic radicals are obtained for the first time. The small differences between anisotropic components of the g matrices can be unambiguously resolved. Correlations of the experimentally measured g matrices with the molecular and electronic structures are reported. The g shifts correlate linearly with lambda of their Huckel molecular orbitals; the largest g components are proportional to the pi spin densities on sulfur. In addition, the small proton hyperfine interactions of dibenzothiophene (DBT) are observed for the first time by continuous wave VHF EPR. A multifrequency approach, including auxiliary 2-4 GHz pulsed measurement, has shown that a single set of spin Hamiltonian parameters describes the spin system of DBT over a microwave frequency span of 3 to 95 GHz. These newly available, detailed, and accurate data provide a valuable opportunity to test, and perhaps to improve, the existing theoretical models for predictions on g matrices of organic radicals. Finally, Chapter 4 reports trial calculations of g matrices by several molecular orbital methods.

Fibrous nonlinear elasticity enables positive mechanical feedback between cells and ECMs

PubMed Central

Hall, Matthew S.; Alisafaei, Farid; Ban, Ehsan; Feng, Xinzeng; Hui, Chung-Yuen; Shenoy, Vivek B.; Wu, Mingming

2016-01-01

In native states, animal cells of many types are supported by a fibrous network that forms the main structural component of the ECM. Mechanical interactions between cells and the 3D ECM critically regulate cell function, including growth and migration. However, the physical mechanism that governs the cell interaction with fibrous 3D ECM is still not known. In this article, we present single-cell traction force measurements using breast tumor cells embedded within 3D collagen matrices. We recreate the breast tumor mechanical environment by controlling the microstructure and density of type I collagen matrices. Our results reveal a positive mechanical feedback loop: cells pulling on collagen locally align and stiffen the matrix, and stiffer matrices, in return, promote greater cell force generation and a stiffer cell body. Furthermore, cell force transmission distance increases with the degree of strain-induced fiber alignment and stiffening of the collagen matrices. These findings highlight the importance of the nonlinear elasticity of fibrous matrices in regulating cell–ECM interactions within a 3D context, and the cell force regulation principle that we uncover may contribute to the rapid mechanical tissue stiffening occurring in many diseases, including cancer and fibrosis. PMID:27872289

Fourier-Legendre expansion of the one-electron density matrix of ground-state two-electron atoms.

PubMed

Ragot, Sébastien; Ruiz, María Belén

2008-09-28

The density matrix rho(r,r(')) of a spherically symmetric system can be expanded as a Fourier-Legendre series of Legendre polynomials P(l)(cos theta=rr(')rr(')). Application is here made to harmonically trapped electron pairs (i.e., Moshinsky's and Hooke's atoms), for which exact wavefunctions are known, and to the helium atom, using a near-exact wavefunction. In the present approach, generic closed form expressions are derived for the series coefficients of rho(r,r(')). The series expansions are shown to converge rapidly in each case, with respect to both the electron number and the kinetic energy. In practice, a two-term expansion accounts for most of the correlation effects, so that the correlated density matrices of the atoms at issue are essentially a linear functions of P(l)(cos theta)=cos theta. For example, in the case of Hooke's atom, a two-term expansion takes in 99.9% of the electrons and 99.6% of the kinetic energy. The correlated density matrices obtained are finally compared to their determinantal counterparts, using a simplified representation of the density matrix rho(r,r(')), suggested by the Legendre expansion. Interestingly, two-particle correlation is shown to impact the angular delocalization of each electron, in the one-particle space spanned by the r and r(') variables.

Extrusion induced low-order starch matrices: Enzymic hydrolysis and structure.

PubMed

Zhang, Bin; Dhital, Sushil; Flanagan, Bernadine M; Luckman, Paul; Halley, Peter J; Gidley, Michael J

2015-12-10

Waxy, normal and highwaymen maize starches were extruded with water as sole plasticizer to achieve low-order starch matrices. Of the three starches, we found that only high-amylose extrudate showed lower digestion rate/extent than starches cooked in excess water. The ordered structure of high-amylose starches in cooked and extruded forms was similar, as judged by NMR, XRD and DSC techniques, but enzyme resistance was much greater for extruded forms. Size exclusion chromatography suggested that longer chains were involved in enzyme resistance. We propose that the local molecular density of packing of amylose chains can control the digestion kinetics rather than just crystallinity, with the principle being that density sufficient to either prevent/limit binding and/or slow down catalysis can be achieved by dense amorphous packing. Copyright © 2015 Elsevier Ltd. All rights reserved.

Crystallization behavior and properties of BaO-Al2O3-2SiO2 glass matrices

NASA Technical Reports Server (NTRS)

Drummond, Charles H., III; Bansal, Narottam P.

1990-01-01

Glass of stoichiometric celsian composition, BaO-Al2O3-2SiO2, is a potential glass-ceramic matrix for high-temperature composites. The glass has a density of 3.39 g/cu cm, thermal expansion coefficient of 6.6 x 10(exp -6)/deg C glass transition temperature of 910 C, and dilatometric softening point of 925 C. On heat treatment, only hexacelsian crystallized out on the surface, but both celsian and hexacelsian were present in the bulk. Effects of cold isostatic pressing (CIP), sintering, and hot pressing, in the presence and absence of an additive, on the formation of the celsian phase in the glass were studied. CIP'ed samples, after appropriate heat treatments, always crystallized out as celsian whereas the presence of 5 to 10 weight percent of an additive was necessary for formation of celsian in sintered as well as hot pressed specimens. Green density increased with CIP'ing pressure but had no effect on sintered density. Hot pressing resulted in fully dense samples.

Basal Cell Carcinoma With Matrical Differentiation: Clinicopathologic, Immunohistochemical, and Molecular Biological Study of 22 Cases.

PubMed

Kyrpychova, Liubov; Carr, Richard A; Martinek, Petr; Vanecek, Tomas; Perret, Raul; Chottová-Dvořáková, Magdalena; Zamecnik, Michal; Hadravsky, Ladislav; Michal, Michal; Kazakov, Dmitry V

2017-06-01

Basal cell carcinoma (BCC) with matrical differentiation is a fairly rare neoplasm, with about 30 cases documented mainly as isolated case reports. We studied a series of this neoplasm, including cases with an atypical matrical component, a hitherto unreported feature. Lesions coded as BCC with matrical differentiation were reviewed; 22 cases were included. Immunohistochemical studies were performed using antibodies against BerEp4, β-catenin, and epithelial membrane antigen (EMA). Molecular genetic studies using Ion AmpliSeq Cancer Hotspot Panel v2 by massively parallel sequencing on Ion Torrent PGM were performed in 2 cases with an atypical matrical component (1 was previously subjected to microdissection to sample the matrical and BCC areas separately). There were 13 male and 9 female patients, ranging in age from 41 to 89 years. Microscopically, all lesions manifested at least 2 components, a BCC area (follicular germinative differentiation) and areas with matrical differentiation. A BCC component dominated in 14 cases, whereas a matrical component dominated in 4 cases. Matrical differentiation was recognized as matrical/supramatrical cells (n=21), shadow cells (n=21), bright red trichohyaline granules (n=18), and blue-gray corneocytes (n=18). In 2 cases, matrical areas manifested cytologic atypia, and a third case exhibited an infiltrative growth pattern, with the tumor metastasizing to a lymph node. BerEP4 labeled the follicular germinative cells, whereas it was markedly reduced or negative in matrical areas. The reverse pattern was seen with β-catenin. EMA was negative in BCC areas but stained a proportion of matrical/supramatrical cells. Genetic studies revealed mutations of the following genes: CTNNB1, KIT, CDKN2A, TP53, SMAD4, ERBB4, and PTCH1, with some differences between the matrical and BCC components. It is concluded that matrical differentiation in BCC in most cases occurs as multiple foci. Rare neoplasms manifest atypia in the matrical areas. Immunohistochemical analysis for BerEP4, EMA, and β-catenin can be helpful in limited biopsy specimens. From a molecular biological prospective, BCC and matrical components appear to share some of the gene mutations but have differences in others, but this observation must be validated in a large series.

Model reductions using a projection formulation

NASA Technical Reports Server (NTRS)

De Villemagne, Christian; Skelton, Robert E.

1987-01-01

A new methodology for model reduction of MIMO systems exploits the notion of an oblique projection. A reduced model is uniquely defined by a projector whose range space and orthogonal to the null space are chosen among the ranges of generalized controllability and observability matrices. The reduced order models match various combinations (chosen by the designer) of four types of parameters of the full order system associated with (1) low frequency response, (2) high frequency response, (3) low frequency power spectral density, and (4) high frequency power spectral density. Thus, the proposed method is a computationally simple substitute for many existing methods, has an extreme flexibility to embrace combinations of existing methods and offers some new features.

The importance of carbon nanotube wire density, structural uniformity, and purity for fabricating homogeneous carbon nanotube-copper wire composites by copper electrodeposition

NASA Astrophysics Data System (ADS)

Sundaram, Rajyashree; Yamada, Takeo; Hata, Kenji; Sekiguchi, Atsuko

2018-04-01

We present the influence of density, structural regularity, and purity of carbon nanotube wires (CNTWs) used as Cu electrodeposition templates on fabricating homogeneous high-electrical performance CNT-Cu wires lighter than Cu. We show that low-density CNTWs (<0.6 g/cm3 for multiwall nanotube wires) with regular macro- and microstructures and high CNT content (>90 wt %) are essential for making homogeneous CNT-Cu wires. These homogeneous CNT-Cu wires show a continuous Cu matrix with evenly mixed nanotubes of high volume fractions (˜45 vol %) throughout the wire-length. Consequently, the composite wires show densities ˜5.1 g/cm3 (33% lower than Cu) and electrical conductivities ˜6.1 × 104 S/cm (>100 × CNTW conductivity). However, composite wires from templates with higher densities or structural inconsistencies are non-uniform with discontinuous Cu matrices and poor CNT/Cu mixing. These non-uniform CNT-Cu wires show conductivities 2-6 times lower than the homogeneous composite wires.

Ni-H2 cell separator matrix engineering

NASA Technical Reports Server (NTRS)

Scott, W. E.

1992-01-01

This project was initiated to develop alternative separator materials to the previously used asbestos matrices which were removed from the market for health and environmental reasons. The objective of the research was to find a material or combination of materials that had the following characteristics: (1) resistant to the severe conditions encountered in Ni-H2 cells; (2) satisfactory electrical, electrolyte management, and thermal management properties to function properly; (3) environmentally benign; and (4) capable of being manufactured into a separator matrix. During the course of the research it was discovered that separators prepared from wettable polyethylene fibers along and in combination with potassium titanate pigment performed satisfactory in preliminary characterization tests. Further studies lead to the optimization of the separator composition and manufacturing process. Single ply separator sheets were manufactured with 100 percent polyethylene fibers and also with a combination of polyethylene fibers and potassium titanate pigment (PKT) in the ratio of 60 percent PKT and 40 percent fibers. A pilot paper machine was used to produce the experimental separator material by a continuous, wet laid process. Both types of matrices were produced at several different area densities (grams/sq m).

Methods for Quantum Circuit Design and Simulation

DTIC Science & Technology

2010-03-01

cannot be deter- mined given the one output. Reversible gates, expressed mathematically, are unitary matrices. 16 3.3.1 PAULI Gates/Matrices Three...common single-qubit gates are expressed mathematically as Pauli matrices, which are 2x2 matrices. A 2x2 quantum gate can be applied to a single quantum...bit (a 2x1 column vector). The Pauli matrices are expressed as follows: X =   0 1 1 0   Y =   0 −i i 0   Z =   1 0 0 −1   (3.10) where i

High resolution phoswich gamma-ray imager utilizing monolithic MPPC arrays with submillimeter pixelized crystals

NASA Astrophysics Data System (ADS)

Kato, T.; Kataoka, J.; Nakamori, T.; Kishimoto, A.; Yamamoto, S.; Sato, K.; Ishikawa, Y.; Yamamura, K.; Kawabata, N.; Ikeda, H.; Kamada, K.

2013-05-01

We report the development of a high spatial resolution tweezers-type coincidence gamma-ray camera for medical imaging. This application consists of large-area monolithic Multi-Pixel Photon Counters (MPPCs) and submillimeter pixelized scintillator matrices. The MPPC array has 4 × 4 channels with a three-side buttable, very compact package. For typical operational gain of 7.5 × 105 at + 20 °C, gain fluctuation over the entire MPPC device is only ± 5.6%, and dark count rates (as measured at the 1 p.e. level) amount to <= 400 kcps per channel. We selected Ce-doped (Lu,Y)2(SiO4)O (Ce:LYSO) and a brand-new scintillator, Ce-doped Gd3Al2Ga3O12 (Ce:GAGG) due to their high light yield and density. To improve the spatial resolution, these scintillators were fabricated into 15 × 15 matrices of 0.5 × 0.5 mm2 pixels. The Ce:LYSO and Ce:GAGG scintillator matrices were assembled into phosphor sandwich (phoswich) detectors, and then coupled to the MPPC array along with an acrylic light guide measuring 1 mm thick, and with summing operational amplifiers that compile the signals into four position-encoded analog outputs being used for signal readout. Spatial resolution of 1.1 mm was achieved with the coincidence imaging system using a 22Na point source. These results suggest that the gamma-ray imagers offer excellent potential for applications in high spatial medical imaging.

Landscape of an exact energy functional

NASA Astrophysics Data System (ADS)

Cohen, Aron J.; Mori-Sánchez, Paula

2016-04-01

One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to conceptualize. In this paper the asymmetric two-site Hubbard model is studied, which has a two-dimensional universe of density matrices. The exact functional becomes a simple function of two variables whose three-dimensional energy landscape can be visualized and explored. A walk on this unique landscape, tilted to an angle defined by the one-electron Hamiltonian, gives a valley whose minimum is the exact total energy. This is contrasted with the landscape of some approximate functionals, explaining their failure for electron transfer in the strongly correlated limit. We show concrete examples of pure-state density matrices that are not v representable due to the underlying nonconvex nature of the energy landscape. The exact functional is calculated for all numbers of electrons, including fractional, allowing the derivative discontinuity to be visualized and understood. The fundamental gap for all possible systems is obtained solely from the derivatives of the exact functional.

Time-dependent generalized Gibbs ensembles in open quantum systems

NASA Astrophysics Data System (ADS)

Lange, Florian; Lenarčič, Zala; Rosch, Achim

2018-04-01

Generalized Gibbs ensembles have been used as powerful tools to describe the steady state of integrable many-particle quantum systems after a sudden change of the Hamiltonian. Here, we demonstrate numerically that they can be used for a much broader class of problems. We consider integrable systems in the presence of weak perturbations which break both integrability and drive the system to a state far from equilibrium. Under these conditions, we show that the steady state and the time evolution on long timescales can be accurately described by a (truncated) generalized Gibbs ensemble with time-dependent Lagrange parameters, determined from simple rate equations. We compare the numerically exact time evolutions of density matrices for small systems with a theory based on block-diagonal density matrices (diagonal ensemble) and a time-dependent generalized Gibbs ensemble containing only a small number of approximately conserved quantities, using the one-dimensional Heisenberg model with perturbations described by Lindblad operators as an example.

Symmetry breaking and the geometry of reduced density matrices

NASA Astrophysics Data System (ADS)

Zauner, V.; Draxler, D.; Vanderstraeten, L.; Haegeman, J.; Verstraete, F.

2016-11-01

The concept of symmetry breaking and the emergence of corresponding local order parameters constitute the pillars of modern day many body physics. We demonstrate that the existence of symmetry breaking is a consequence of the geometric structure of the convex set of reduced density matrices of all possible many body wavefunctions. The surfaces of these convex bodies exhibit non-analyticities, which signal the emergence of symmetry breaking and of an associated order parameter and also show different characteristics for different types of phase transitions. We illustrate this with three paradigmatic examples of many body systems exhibiting symmetry breaking: the quantum Ising model, the classical q-state Potts model in two-dimensions at finite temperature and the ideal Bose gas in three-dimensions at finite temperature. This state based viewpoint on phase transitions provides a unique novel tool for studying exotic many body phenomena in quantum and classical systems.

Local unitary equivalence of quantum states and simultaneous orthogonal equivalence

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

Jing, Naihuan, E-mail: jing@ncsu.edu; Yang, Min; Zhao, Hui, E-mail: zhaohui@bjut.edu.cn

2016-06-15

The correspondence between local unitary equivalence of bipartite quantum states and simultaneous orthogonal equivalence is thoroughly investigated and strengthened. It is proved that local unitary equivalence can be studied through simultaneous similarity under projective orthogonal transformations, and four parametrization independent algorithms are proposed to judge when two density matrices on ℂ{sup d{sub 1}} ⊗ ℂ{sup d{sub 2}} are locally unitary equivalent in connection with trace identities, Kronecker pencils, Albert determinants and Smith normal forms.

A Numerical Model of Laser-Induced Fluorescence in a Hydrogen Plasma

DTIC Science & Technology

1991-03-10

cross-sections. Lee, et al., cited screened Coulomb potential calculations by several groups to place an up- per limit of 30 A on the Debye length...intensity: RL(t)(1/sec) = B,,(cir 2/erg . sec) . (J,)(erg/sec .cm -. liz) (3.5) 35 The Einstein coefficients are related by the statistical weights of the...impact processes.) These rate matrices were then added together to obtain the total rate matrix for both groups of electrons. The total electron density

Surveying the quantum group symmetries of integrable open spin chains

NASA Astrophysics Data System (ADS)

Nepomechie, Rafael I.; Retore, Ana L.

2018-05-01

Using anisotropic R-matrices associated with affine Lie algebras g ˆ (specifically, A2n(2), A2n-1 (2) , Bn(1), Cn(1), Dn(1)) and suitable corresponding K-matrices, we construct families of integrable open quantum spin chains of finite length, whose transfer matrices are invariant under the quantum group corresponding to removing one node from the Dynkin diagram of g ˆ . We show that these transfer matrices also have a duality symmetry (for the cases Cn(1) and Dn(1)) and additional Z2 symmetries that map complex representations to their conjugates (for the cases A2n-1 (2) , Bn(1) and Dn(1)). A key simplification is achieved by working in a certain "unitary" gauge, in which only the unbroken symmetry generators appear. The proofs of these symmetries rely on some new properties of the R-matrices. We use these symmetries to explain the degeneracies of the transfer matrices.

Quadratic canonical transformation theory and higher order density matrices.

PubMed

Neuscamman, Eric; Yanai, Takeshi; Chan, Garnet Kin-Lic

2009-03-28

Canonical transformation (CT) theory provides a rigorously size-extensive description of dynamic correlation in multireference systems, with an accuracy superior to and cost scaling lower than complete active space second order perturbation theory. Here we expand our previous theory by investigating (i) a commutator approximation that is applied at quadratic, as opposed to linear, order in the effective Hamiltonian, and (ii) incorporation of the three-body reduced density matrix in the operator and density matrix decompositions. The quadratic commutator approximation improves CT's accuracy when used with a single-determinant reference, repairing the previous formal disadvantage of the single-reference linear CT theory relative to singles and doubles coupled cluster theory. Calculations on the BH and HF binding curves confirm this improvement. In multireference systems, the three-body reduced density matrix increases the overall accuracy of the CT theory. Tests on the H(2)O and N(2) binding curves yield results highly competitive with expensive state-of-the-art multireference methods, such as the multireference Davidson-corrected configuration interaction (MRCI+Q), averaged coupled pair functional, and averaged quadratic coupled cluster theories.

Continued-fraction representation of the Kraus map for non-Markovian reservoir damping

NASA Astrophysics Data System (ADS)

van Wonderen, A. J.; Suttorp, L. G.

2018-04-01

Quantum dissipation is studied for a discrete system that linearly interacts with a reservoir of harmonic oscillators at thermal equilibrium. Initial correlations between system and reservoir are assumed to be absent. The dissipative dynamics as determined by the unitary evolution of system and reservoir is described by a Kraus map consisting of an infinite number of matrices. For all Laplace-transformed Kraus matrices exact solutions are constructed in terms of continued fractions that depend on the pair correlation functions of the reservoir. By performing factorizations in the Kraus map a perturbation theory is set up that conserves in arbitrary perturbative order both positivity and probability of the density matrix. The latter is determined by an integral equation for a bitemporal matrix and a finite hierarchy for Kraus matrices. In the lowest perturbative order this hierarchy reduces to one equation for one Kraus matrix. Its solution is given by a continued fraction of a much simpler structure as compared to the non-perturbative case. In the lowest perturbative order our non-Markovian evolution equations are applied to the damped Jaynes–Cummings model. From the solution for the atomic density matrix it is found that the atom may remain in the state of maximum entropy for a significant time span that depends on the initial energy of the radiation field.

An Analysis of the Max-Min Texture Measure.

DTIC Science & Technology

1982-01-01

PANC 33 D2 Confusion Matrices for Scene A, IR 34 D3 Confusion Matrices for Scene B, PANC 35 D4 Confusion Matrices for Scene B, IR 36 D5 Confusion...Matrices for Scene C, PANC 37 D6 Confusion Matrices for Scene C, IR 38 D7 Confusion Matrices for Scene E, PANC 39 D8 Confusion Matrices for Scene E, IR 40...D9 Confusion Matrices for Scene H, PANC 41 DIO Confusion Matrices for Scene H, JR 42 3 .D 10CnuinMtie o cn ,IR4 AN ANALYSIS OF THE MAX-MIN TEXTURE

Phenylethynyl terminated reactive oligomer

NASA Technical Reports Server (NTRS)

Bryant, Robert G. (Inventor); Jensen, Brian J. (Inventor); Hergenrother, Paul M. (Inventor)

1995-01-01

A composition of matter having the general structure: ##STR1## (wherein X is F, Cl, or NO.sub.2, and Y is CO, SO.sub.2 or C(CF.sub.3).sub.2) is employed to terminate a nucleophilic reagent, resulting in the exclusive production of phenylethynyl terminated reactive oligomers which display unique thermal characteristics. A reactive diluent having the general structure: ##STR2## (wherein R is any aliphatic or aromatic moiety) is employed to decrease the melt viscosity of a phenylethynyl terminated reactive oligomer and to subsequently react therewith to provide a thermosetting material of enhanced density. These materials have features which make them attractive candidates for use as composite matrices and adhesives.

Operational modal analysis using SVD of power spectral density transmissibility matrices

NASA Astrophysics Data System (ADS)

Araújo, Iván Gómez; Laier, Jose Elias

2014-05-01

This paper proposes the singular value decomposition of power spectrum density transmissibility matrices with different references, (PSDTM-SVD), as an identification method of natural frequencies and mode shapes of a dynamic system subjected to excitations under operational conditions. At the system poles, the rows of the proposed transmissibility matrix converge to the same ratio of amplitudes of vibration modes. As a result, the matrices are linearly dependent on the columns, and their singular values converge to zero. Singular values are used to determine the natural frequencies, and the first left singular vectors are used to estimate mode shapes. A numerical example of the finite element model of a beam subjected to colored noise excitation is analyzed to illustrate the accuracy of the proposed method. Results of the PSDTM-SVD method in the numerical example are compared with obtained using frequency domain decomposition (FDD) and power spectrum density transmissibility (PSDT). It is demonstrated that the proposed method does not depend on the excitation characteristics contrary to the FDD method that assumes white noise excitation, and further reduces the risk to identify extra non-physical poles in comparison to the PSDT method. Furthermore, a case study is performed using data from an operational vibration test of a bridge with a simply supported beam system. The real application of a full-sized bridge has shown that the proposed PSDTM-SVD method is able to identify the operational modal parameter. Operational modal parameters identified by the PSDTM-SVD in the real application agree well those identified by the FDD and PSDT methods.

Physical and hydraulic properties of baked ceramic aggregates used for plant growth medium

NASA Technical Reports Server (NTRS)

Steinberg, Susan L.; Kluitenberg, Gerard J.; Jones, Scott B.; Daidzic, Nihad E.; Reddi, Lakshmi N.; Xiao, Ming; Tuller, Markus; Newman, Rebecca M.; Or, Dani; Alexander, J. Iwan. D.

2005-01-01

Baked ceramic aggregates (fritted clay, arcillite) have been used for plant research both on the ground and in microgravity. Optimal control of water and air within the root zone in any gravity environment depends on physical and hydraulic properties of the aggregate, which were evaluated for 0.25-1-mm and 1-2-mm particle size distributions. The maximum bulk densities obtained by any packing technique were 0.68 and 0.64 g cm-3 for 0.25-1-mm and 1-2-mm particles, respectively. Wettable porosity obtained by infiltration with water was approximately 65%, substantially lower than total porosity of approximately 74%. Aggregate of both particle sizes exhibited a bimodal pore size distribution consisting of inter-aggregate macropores and intra-aggregate micropores, with the transition from macro- to microporosity beginning at volumetric water content of approximately 36% to 39%. For inter-aggregate water contents that support optimal plant growth there is 45% change in water content that occurs over a relatively small matric suction range of 0-20 cm H2O for 0.25-1-mm and 0 to -10 cm H2O for 1-2-mm aggregate. Hysteresis is substantial between draining and wetting aggregate, which results in as much as a approximately 10% to 20% difference in volumetric water content for a given matric potential. Hydraulic conductivity was approximately an order of magnitude higher for 1-2-mm than for 0.25-1-mm aggregate until significant drainage of the inter-aggregate pore space occurred. The large change in water content for a relatively small change in matric potential suggests that significant differences in water retention may be observed in microgravity as compared to earth.

A new time dependent density functional algorithm for large systems and plasmons in metal clusters

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

Baseggio, Oscar; Fronzoni, Giovanna; Stener, Mauro, E-mail: stener@univ.trieste.it

2015-07-14

A new algorithm to solve the Time Dependent Density Functional Theory (TDDFT) equations in the space of the density fitting auxiliary basis set has been developed and implemented. The method extracts the spectrum from the imaginary part of the polarizability at any given photon energy, avoiding the bottleneck of Davidson diagonalization. The original idea which made the present scheme very efficient consists in the simplification of the double sum over occupied-virtual pairs in the definition of the dielectric susceptibility, allowing an easy calculation of such matrix as a linear combination of constant matrices with photon energy dependent coefficients. The methodmore » has been applied to very different systems in nature and size (from H{sub 2} to [Au{sub 147}]{sup −}). In all cases, the maximum deviations found for the excitation energies with respect to the Amsterdam density functional code are below 0.2 eV. The new algorithm has the merit not only to calculate the spectrum at whichever photon energy but also to allow a deep analysis of the results, in terms of transition contribution maps, Jacob plasmon scaling factor, and induced density analysis, which have been all implemented.« less

A state interaction spin-orbit coupling density matrix renormalization group method

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

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe{submore » 2}S{sub 2}(SCH{sub 3}){sub 4}]{sup 3−}, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.« less

Convexity of quantum χ2-divergence.

PubMed

Hansen, Frank

2011-06-21

The general quantum χ(2)-divergence has recently been introduced by Temme et al. [Temme K, Kastoryano M, Ruskai M, Wolf M, Verstrate F (2010) J Math Phys 51:122201] and applied to quantum channels (quantum Markov processes). The quantum χ(2)-divergence is not unique, as opposed to the classical χ(2)-divergence, but depends on the choice of quantum statistics. It was noticed that the elements in a particular one-parameter family of quantum χ(2)-divergences are convex functions in the density matrices (ρ,σ), thus mirroring the convexity of the classical χ(2)(p,q)-divergence in probability distributions (p,q). We prove that any quantum χ(2)-divergence is a convex function in its two arguments.

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

PubMed

Hine, N D M; Haynes, P D; Mostofi, A A; Payne, M C

2010-09-21

We present calculations of formation energies of defects in an ionic solid (Al(2)O(3)) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to linear-scaling density-functional theory calculations. The computational cost of manipulating sparse matrices, whose sizes are determined by the large number of basis functions present, is greatly improved with this new approach. We present details of the sparse algebra scheme implemented in the ONETEP code using hierarchical sparsity patterns, and demonstrate its use in calculations on a wide range of systems, involving thousands of atoms on hundreds to thousands of parallel processes.

Rhotrix Vector Spaces

ERIC Educational Resources Information Center

Aminu, Abdulhadi

2010-01-01

By rhotrix we understand an object that lies in some way between (n x n)-dimensional matrices and (2n - 1) x (2n - 1)-dimensional matrices. Representation of vectors in rhotrices is different from the representation of vectors in matrices. A number of vector spaces in matrices and their properties are known. On the other hand, little seems to be…

Embedding Luminescent Nanocrystals in Silica Sol-Gel Matrices

DTIC Science & Technology

2006-01-01

procedure necessary to form low-density silica aerogels using supercritical drying procedures. The resulting aerogel networks show a high surface area...reactions. Recent research that just begins to delve into the subject of taking quantum dot semiconductors in silica aerogels was published in...surface of the QD is desirable. As such, ultra low-density silica aerogel materials are an excellent medium for sensor applications as they can be

Formation of Ge nanoparticles in SiO xN y by ion implantation and thermal annealing

DOE PAGES

Mirzaei, Sahar; Kremer, F.; Sprouster, D. J.; ...

2015-10-20

Germanium nanoparticles embedded within dielectric matrices hold much promise for applications in optoelectronic and electronic devices. Here we investigate the formation of Ge nanoparticles in amorphous SiO 1.67N 0.14 as a function of implanted atom concentration and thermal annealing temperature. Using x-ray absorption spectroscopy and other complementary techniques, we show Ge nanoparticles exhibit significant finite-size effects such that the coordination number decreases and structural disorder increases as the nanoparticle size decreases. While the composition of SiO 1.67N 0.14 is close to that of SiO 2, we demonstrate that the addition of this small fraction of N yields a much reducedmore » nanoparticle size relative to those formed in SiO 2 under comparable implantation and annealing conditions. We attribute this difference to an increase in an atomic density and a much reduced diffusivity of Ge in the oxynitride matrix. Finally, these results demonstrate the potential for tailoring Ge nanoparticle sizes and structural properties in the SiO xN y matrices by controlling the oxynitride stoichiometry.« less

Permeability of starch gel matrices and select films to solvent vapors.

PubMed

Glenn, Gregory M; Klamczynski, Artur P; Ludvik, Charles; Shey, Justin; Imam, Syed H; Chiou, Bor-Sen; McHugh, Tara; DeGrandi-Hoffman, Gloria; Orts, William; Wood, Delilah; Offeman, Rick

2006-05-03

Volatile agrochemicals such as 2-heptanone have potential in safely and effectively controlling important agricultural pests provided that they are properly delivered. The present study reports the permeability of starch gel matrices and various coatings, some of which are agricultural-based, that could be used in controlled release devices. Low-density, microcellular starch foam was made from wheat, Dent corn, and high amylose corn starches. The foam density ranged from 0.14 to 0.34 g/cm3, the pore volume ranged from 74 to 89%, and the loading capacity ranged from 2.3 to 7.2 times the foam weight. The compressive properties of the foam were not markedly affected by saturating the pore volume with silicone oil. The vapor transmission rate (VTR) and vapor permeability (VP) were measured in dry, porous starch foam and silicone-saturated starch gels. VTR values were highest in foam samples containing solvents with high vapor pressures. Silicone oil-saturated gels had lower VTR and VP values as compared to the dry foam. However, the silicone oil gel did not markedly reduce the VP for 2-heptanone and an additional vapor barrier or coating was needed to adequately reduce the evaporation rate. The VP of films of beeswax, paraffin, ethylene vinyl alcohol, a fruit film, and a laminate comprised of beeswax and fruit film was measured. The fruit film had a relatively high VP for polar solvents and a very low VP for nonpolar solvents. The laminate film provided a low VP for polar and nonpolar solvents. Perforating the fruit film portion of the laminate provided a method of attaining the target flux rate of 2-heptanone. The results demonstrate that the vapor flux rate of biologically active solvents can be controlled using agricultural materials.

Cell-mediated fibre recruitment drives extracellular matrix mechanosensing in engineered fibrillar microenvironments

NASA Astrophysics Data System (ADS)

Baker, Brendon M.; Trappmann, Britta; Wang, William Y.; Sakar, Mahmut S.; Kim, Iris L.; Shenoy, Vivek B.; Burdick, Jason A.; Chen, Christopher S.

2015-12-01

To investigate how cells sense stiffness in settings structurally similar to native extracellular matrices, we designed a synthetic fibrous material with tunable mechanics and user-defined architecture. In contrast to flat hydrogel surfaces, these fibrous materials recapitulated cell-matrix interactions observed with collagen matrices including stellate cell morphologies, cell-mediated realignment of fibres, and bulk contraction of the material. Increasing the stiffness of flat hydrogel surfaces induced mesenchymal stem cell spreading and proliferation; however, increasing fibre stiffness instead suppressed spreading and proliferation for certain network architectures. Lower fibre stiffness permitted active cellular forces to recruit nearby fibres, dynamically increasing ligand density at the cell surface and promoting the formation of focal adhesions and related signalling. These studies demonstrate a departure from the well-described relationship between material stiffness and spreading established with hydrogel surfaces, and introduce fibre recruitment as a previously undescribed mechanism by which cells probe and respond to mechanics in fibrillar matrices.

Optical detection of parasitic protozoa in sol-gel matrices

NASA Astrophysics Data System (ADS)

Livage, Jacques; Barreau, J. Y.; Da Costa, J. M.; Desportes, I.

1994-10-01

Whole cell parasitic protozoa have been entrapped within sol-gel porous silica matrices. Stationary phase promastigote cells of Leishmania donovani infantum are mixed with a silica sol before gelation occurs. They remain trapped within the growing oxide network and their cellular organization appears to be well preserved. Moreover protozoa retain their antigenic properties in the porous gel. They are still able to detect parasite specific antibodies in serum samples from infected patients via an enzyme linked immunosorbent assay (ELISA). Antigen- antibody associations occurring in the gel are optically detected via the reactions of a peroxidase conjugate with ortho-phenylenediamine leading to the formation of a yellow coloration. A clear-cut difference in optical density is measured between positive and negative sera. Such an entrapment of antigenic species into porous sol-gel matrices avoids the main problems due to non specific binding and could be advantageously used in diagnostic kits.

Tamibarotene-loaded citric acid-crosslinked alkali-treated collagen matrix as a coating material for a drug-eluting stent

NASA Astrophysics Data System (ADS)

Inoue, Motoki; Takayanagi, Mariko; Fujiu, Katsuhito; Manabe, Ichiro; Nagai, Ryozo; Taguchi, Tetsushi

2012-12-01

Tamibarotene-loaded biodegradable matrices with antithrombogenic and drug-releasing properties were prepared in a crosslinking reaction between amino groups of alkali-treated collagen (AlCol) and active ester groups of trisuccinimidyl citrate. The resulting matrices were characterized by their residual amino group concentrations, swelling ratios and thermal, antithrombogenic and drug-releasing properties. It was clarified that the addition of tamibarotene does not inhibit matrix formation. After immersion in water, the swelling ratio of a matrix became lower than that prior to immersion. Thermal analysis indicated that AlCol interacted with tamibarotene. The addition of tamibarotene to the matrix did not influence the antithrombogenic property of the resulting matrix. A matrix with a high crosslinking density had a prolonged tamibarotene elution time. These results demonstrate that tamibarotene-loaded matrices have great potential as a coating material for drug-eluting stents.

The Effect of ZrO2 Nanoparticles on the Microstructure and Properties of Sintered WC–Bronze-Based Diamond Composites

PubMed Central

Sun, Youhong; Wu, Haidong; Li, Meng; Meng, Qingnan; Gao, Ke; Lü, Xiaoshu; Liu, Baochang

2016-01-01

Metal matrix-impregnated diamond composites are widely used in diamond tool manufacturing. In order to satisfy the increasing engineering requirements, researchers have paid more and more attention to enhancing conventional metal matrices by applying novel methods. In this work, ZrO2 nanoparticles were introduced into the WC–bronze matrix with and without diamond grits via hot pressing to improve the performance of conventional diamond composites. The effects of ZrO2 nanoparticles on the microstructure, density, hardness, bending strength, and wear resistance of diamond composites were investigated. The results indicated that the hardness and relative density increased, while the bending strength decreased when the content of ZrO2 nanoparticles increased. The grinding ratio of diamond composites increased significantly by 60% as a result of nano-ZrO2 addition. The enhancement mechanism was discussed. Diamond composites showed the best overall properties with the addition of 1 wt % ZrO2 nanoparticles, thus paving the way for further applications. PMID:28773469

Communication: Finite size correction in periodic coupled cluster theory calculations of solids.

PubMed

Liao, Ke; Grüneis, Andreas

2016-10-14

We present a method to correct for finite size errors in coupled cluster theory calculations of solids. The outlined technique shares similarities with electronic structure factor interpolation methods used in quantum Monte Carlo calculations. However, our approach does not require the calculation of density matrices. Furthermore we show that the proposed finite size corrections achieve chemical accuracy in the convergence of second-order Møller-Plesset perturbation and coupled cluster singles and doubles correlation energies per atom for insulating solids with two atomic unit cells using 2 × 2 × 2 and 3 × 3 × 3 k-point meshes only.

Erythropoietin promotes network formation of transplanted adipose tissue-derived microvascular fragments.

PubMed

Karschnia, P; Scheuer, C; Heß, A; Später, T; Menger, M D; Laschke, M W

2018-05-09

The seeding of tissue constructs with adipose tissue-derived microvascular fragments (ad-MVF) is an emerging pre-vascularisation strategy. Ad-MVF rapidly reassemble into new microvascular networks after in vivo implantation. Herein it was analysed whether this process was improved by erythropoietin (EPO). Ad-MVF were isolated from green fluorescent protein (GFP)+ as well as wild-type C57BL/6 mice and cultivated for 24 h in medium supplemented with EPO (20 IU/mL) or vehicle. Freshly isolated, non-cultivated ad-MVF served as controls. Protein expression, cell viability and proliferation of ad-MVF were assessed by proteome profiler array and fluorescence microscopy. GFP+ ad-MVF were seeded on collagen-glycosaminoglycan matrices, which were implanted into dorsal skinfold chambers of C57BL/6 mice, to analyse their vascularisation over 14 d by intravital fluorescence microscopy, histology and immunohistochemistry. Cultivation up-regulated the expression of pro- and anti-angiogenic factors within both vehicle- and EPO-treated ad-MVF when compared with non-cultivated controls. Moreover, EPO treatment suppressed cultivation-associated apoptosis and significantly increased the number of proliferating endothelial cells in ad-MVF when compared with vehicle-treated and non-cultivated ad-MVF. Accordingly, implanted matrices seeded with EPO-treated ad-MVF exhibited an improved vascularisation, as indicated by a significantly higher functional microvessel density. The matrices of the three groups contained a comparably large fraction of GFP+ microvessels originating from the ad-MVF, whereas the tissue surrounding the matrices seeded with EPO-treated ad-MVF exhibited a significantly increased microvessel density when compared with the other two groups. These findings indicated that EPO represents a promising cytokine to further boost the excellent vascularisation properties of ad-MVF in tissue-engineering applications.

Spectral function from Reduced Density Matrix Functional Theory

NASA Astrophysics Data System (ADS)

Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

2015-03-01

In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

Design, characterization and applications of new ionic liquid matrices for multifunctional analysis of biomolecules: a novel strategy for pathogenic bacteria biosensing.

PubMed

Abdelhamid, Hani Nasser; Khan, M Shahnawaz; Wu, Hui-Fen

2014-05-01

The design, preparation and performance for novel UV-light absorbing (room-temperature) ionic liquid matrices (UV-RTILMs) for matrix assisted laser desorption/ionization mass spectrometry (MALDI-MS) were reported. A series of UV-RTILMs was prepared by ultrasonication of equimolar of acid (mefenamic acid) and bases (aniline (ANI), pyridine (Pyr), dimethyl aniline (DMANI) and 2-methyl picoline (2-P)). The UV-RTILMs have not only significant absorbance at the desired wavelength (337 nm of the N2 Laser), but also have available protons that can easily undergo proton transfer reactions to ionize the target molecules. The novel UV-RTILMs have the ability to ionize different and wide classes of compounds such as drugs, carbohydrate, and amino acids. The new UV-RTILMs series have been successfully and selectively applied for biosensing the lysates of pathogenic bacteria in the presence of the cell macromolecules. A new strategy for biosensing pathogens was presented via sensing the pathogens lysate in the cell suspension. The new materials can effectively detect the bacterial toxins without separation or any pretreatment. They offered excellent ionization of labile oligosaccharides with protonated peaks. They could significantly enhance the analyte signals, produce homogeneous spotting, reducing spot-to-spot variation, excellent vacuum stability, higher ion peak intensity, and wide application possibility. The physical parameters such as molar refractivity, molar volume, parachor, surface tension, density and polarizability were calculated and tabulated. The new UV-RTILMs could offer excellent reproducibility and great repeatability and they are promising matrices for wide applications on MALDI-MS. Copyright © 2014. Published by Elsevier B.V.

Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation.

PubMed

Bozkaya, Uğur

2018-03-15

Efficient implementations of analytic gradients for the orbital-optimized MP3 and MP2.5 and their standard versions with the density-fitting approximation, which are denoted as DF-MP3, DF-MP2.5, DF-OMP3, and DF-OMP2.5, are presented. The DF-MP3, DF-MP2.5, DF-OMP3, and DF-OMP2.5 methods are applied to a set of alkanes and noncovalent interaction complexes to compare the computational cost with the conventional MP3, MP2.5, OMP3, and OMP2.5. Our results demonstrate that density-fitted perturbation theory (DF-MP) methods considered substantially reduce the computational cost compared to conventional MP methods. The efficiency of our DF-MP methods arise from the reduced input/output (I/O) time and the acceleration of gradient related terms, such as computations of particle density and generalized Fock matrices (PDMs and GFM), solution of the Z-vector equation, back-transformations of PDMs and GFM, and evaluation of analytic gradients in the atomic orbital basis. Further, application results show that errors introduced by the DF approach are negligible. Mean absolute errors for bond lengths of a molecular set, with the cc-pCVQZ basis set, is 0.0001-0.0002 Å. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Matching-pursuit/split-operator-Fourier-transform computations of thermal correlation functions.

PubMed

Chen, Xin; Wu, Yinghua; Batista, Victor S

2005-02-08

A rigorous and practical methodology for evaluating thermal-equilibrium density matrices, finite-temperature time-dependent expectation values, and time-correlation functions is described. The method involves an extension of the matching-pursuit/split-operator-Fourier-transform method to the solution of the Bloch equation via imaginary-time propagation of the density matrix and the evaluation of Heisenberg time-evolution operators through real-time propagation in dynamically adaptive coherent-state representations.

Analysis of Raman lasing without inversion

NASA Astrophysics Data System (ADS)

Sheldon, Paul Martin

1999-12-01

Properties of lasing without inversion were studied analytically and numerically using Maple computer assisted algebra software. Gain for probe electromagnetic field without population inversion in detuned three level atomic schemes has been found. Matter density matrix dynamics and coherence is explored using Pauli matrices in 2-level systems and Gell-Mann matrices in 3-level systems. It is shown that extreme inversion produces no coherence and hence no lasing. Unitary transformation from the strict field-matter Hamiltonian to an effective two-photon Raman Hamiltonian for multilevel systems has been derived. Feynman diagrams inherent in the derivation show interesting physics. An additional picture change was achieved and showed cw gain possible. Properties of a Raman-like laser based on injection of 3- level coherently driven Λ-type atoms whose Hamiltonian contains the Raman Hamiltonian and microwave coupling the two bottom states have been studied in the limits of small and big photon numbers in the drive field. Another picture change removed the microwave coupler to all orders and simplified analysis. New possibilities of inversionless generation were found.

Angiogenic response induced by acellular femoral matrix in vivo

PubMed Central

Conconi, Maria Teresa; Nico, Beatrice; Rebuffat, Piera; Crivellato, Enrico; Parnigotto, Pier Paolo; Nussdorfer, Gastone G; Ribatti, Domenico

2005-01-01

We investigated the angiogenic response induced by acellular femoral matrices implanted in vivo on to the chick embryo chorioallantoic membrane (CAM), a useful model for such investigation. The results showed that acellular matrices were able to induce a strong angiogenic response, comparable with that of fibroblast growth factor-2 (FGF-2), a well-known angiogenic cytokine. The angiogenic response was further increased when exogenous FGF-2 or transforming growth factor beta-1 (TGF-β1) was added to the matrices and inhibited by the addition of anti-FGF-2 or anti-TGF-β1 antibodies. The response may be considered to be dependent on a direct angiogenic effect exerted by the matrices, and also in part by the presence of FGF-2 and TGF-β1 in the acellular matrices. PMID:16011546

Frequency dispersion of sound propagation in Rouse polymer melts via generalized dynamic random phase approximation.

PubMed

Erukhimovich, I Ya; Kudryavtsev, Ya V

2003-08-01

An extended generalization of the dynamic random phase approximation (DRPA) for L-component polymer systems is presented. Unlike the original version of the DRPA, which relates the (LxL) matrices of the collective density-density time correlation functions and the corresponding susceptibilities of concentrated polymer systems to those of the tracer macromolecules and so-called broken-links system (BLS), our generalized DRPA solves this problem for the (5xL) x (5xL) matrices of the coupled susceptibilities and time correlation functions of the component number, kinetic energy and flux densities. The presented technique is used to study propagation of sound and dynamic form-factor in disentangled (Rouse) monodisperse homopolymer melt. The calculated ultrasonic velocity and absorption coefficient reveal substantial frequency dispersion. The relaxation time tau is proportional to the degree of polymerization N, which is N times less than the Rouse time and evidences strong dynamic screening because of interchain interaction. We discuss also some peculiarities of the Brillouin scattering in polymer melts. Besides, a new convenient expression for the dynamic structure function of the single Rouse chain in (q,p) representation is found.

Separable decompositions of bipartite mixed states

NASA Astrophysics Data System (ADS)

Li, Jun-Li; Qiao, Cong-Feng

2018-04-01

We present a practical scheme for the decomposition of a bipartite mixed state into a sum of direct products of local density matrices, using the technique developed in Li and Qiao (Sci. Rep. 8:1442, 2018). In the scheme, the correlation matrix which characterizes the bipartite entanglement is first decomposed into two matrices composed of the Bloch vectors of local states. Then, we show that the symmetries of Bloch vectors are consistent with that of the correlation matrix, and the magnitudes of the local Bloch vectors are lower bounded by the correlation matrix. Concrete examples for the separable decompositions of bipartite mixed states are presented for illustration.

Efficiency of fly ash belite cement and zeolite matrices for immobilizing cesium.

PubMed

Goñi, S; Guerrero, A; Lorenzo, M P

2006-10-11

The efficiency of innovative matrices for immobilizing cesium is presented in this work. The matrix formulation included the use of fly ash belite cement (FABC-2-W) and gismondine-type Na-P1 zeolite, both of which are synthesized from fly ash of coal combustion. The efficiency for immobilizing cesium is evaluated from the leaching test ANSI/ANS 16.1-1986 at the temperature of 40 degrees C, from which the apparent diffusion coefficient of cesium is obtained. Matrices with 100% of FABC-2-W are used as a reference. The integrity of matrices is evaluated by porosity and pore-size distribution from mercury intrusion porosimetry, X-ray diffraction and nitrogen adsorption analyses. Both matrices can be classified as good solidify systems for cesium, specially the FABC-2-W/zeolite matrix in which the replacement of 50% of belite cement by the gismondine-type Na-P1 zeolite caused a decrease of two orders of magnitude of cesium mean Effective Diffusion Coefficient (D(e)) (2.8e-09 cm(2)/s versus 2.2e-07 cm(2)/s, for FABC-2-W/zeolite and FABC-2-W matrices, respectively).

Parabens abatement from surface waters by electrochemical advanced oxidation with boron doped diamond anodes.

PubMed

Domínguez, Joaquín R; Muñoz-Peña, Maria J; González, Teresa; Palo, Patricia; Cuerda-Correa, Eduardo M

2016-10-01

The removal efficiency of four commonly-used parabens by electrochemical advanced oxidation with boron-doped diamond anodes in two different aqueous matrices, namely ultrapure water and surface water from the Guadiana River, has been analyzed. Response surface methodology and a factorial, composite, central, orthogonal, and rotatable (FCCOR) statistical design of experiments have been used to optimize the process. The experimental results clearly show that the initial concentration of pollutants is the factor that influences the removal efficiency in a more remarkable manner in both aqueous matrices. As a rule, as the initial concentration of parabens increases, the removal efficiency decreases. The current density also affects the removal efficiency in a statistically significant manner in both aqueous matrices. In the water river aqueous matrix, a noticeable synergistic effect on the removal efficiency has been observed, probably due to the presence of chloride ions that increase the conductivity of the solution and contribute to the generation of strong secondary oxidant species such as chlorine or HClO/ClO - . The use of a statistical design of experiments made it possible to determine the optimal conditions necessary to achieve total removal of the four parabens in ultrapure and river water aqueous matrices.

Fluorescence-Activated Cell Sorting of Live Versus Dead Bacterial Cells and Spores

NASA Technical Reports Server (NTRS)

Bernardini, James N.; LaDuc, Myron T.; Diamond, Rochelle; Verceles, Josh

2012-01-01

This innovation is a coupled fluorescence-activated cell sorting (FACS) and fluorescent staining technology for purifying (removing cells from sampling matrices), separating (based on size, density, morphology, and live versus dead), and concentrating cells (spores, prokaryotic, eukaryotic) from an environmental sample.

Probing the Topology of Density Matrices

NASA Astrophysics Data System (ADS)

Bardyn, Charles-Edouard; Wawer, Lukas; Altland, Alexander; Fleischhauer, Michael; Diehl, Sebastian

2018-01-01

The mixedness of a quantum state is usually seen as an adversary to topological quantization of observables. For example, exact quantization of the charge transported in a so-called Thouless adiabatic pump is lifted at any finite temperature in symmetry-protected topological insulators. Here, we show that certain directly observable many-body correlators preserve the integrity of topological invariants for mixed Gaussian quantum states in one dimension. Our approach relies on the expectation value of the many-body momentum-translation operator and leads to a physical observable—the "ensemble geometric phase" (EGP)—which represents a bona fide geometric phase for mixed quantum states, in the thermodynamic limit. In cyclic protocols, the EGP provides a topologically quantized observable that detects encircled spectral singularities ("purity-gap" closing points) of density matrices. While we identify the many-body nature of the EGP as a key ingredient, we propose a conceptually simple, interferometric setup to directly measure the latter in experiments with mesoscopic ensembles of ultracold atoms.

Symmetrized density matrix renormalization group algorithm for low-lying excited states of conjugated carbon systems: Application to 1,12-benzoperylene and polychrysene

NASA Astrophysics Data System (ADS)

Prodhan, Suryoday; Ramasesha, S.

2018-05-01

The symmetry adapted density matrix renormalization group (SDMRG) technique has been an efficient method for studying low-lying eigenstates in one- and quasi-one-dimensional electronic systems. However, the SDMRG method had bottlenecks involving the construction of linearly independent symmetry adapted basis states as the symmetry matrices in the DMRG basis were not sparse. We have developed a modified algorithm to overcome this bottleneck. The new method incorporates end-to-end interchange symmetry (C2) , electron-hole symmetry (J ) , and parity or spin-flip symmetry (P ) in these calculations. The one-to-one correspondence between direct-product basis states in the DMRG Hilbert space for these symmetry operations renders the symmetry matrices in the new basis with maximum sparseness, just one nonzero matrix element per row. Using methods similar to those employed in the exact diagonalization technique for Pariser-Parr-Pople (PPP) models, developed in the 1980s, it is possible to construct orthogonal SDMRG basis states while bypassing the slow step of the Gram-Schmidt orthonormalization procedure. The method together with the PPP model which incorporates long-range electronic correlations is employed to study the correlated excited-state spectra of 1,12-benzoperylene and a narrow mixed graphene nanoribbon with a chrysene molecule as the building unit, comprising both zigzag and cove-edge structures.

Polarization characteristics of inhomogeneous models of nonstationary light-scattering media

NASA Astrophysics Data System (ADS)

Smolinskii, E. S.; Petruk, V. G.; Lavreniuk, V. I.

1990-09-01

The optical parameters of monodisperse layers of MgO and turpentine black with different surface particle densities are investigated using a polarization spectrum extinction meter. A method for determining the volume density of a real nonstationary scattering and absorbing medium is proposed which is based on the transfer equations. Graphical and spectroanalytical data are presented which allow for various optical and physical factors. Polarization measurements of the layers are carried out, and scattering matrices are obtained.

The algebra of complex 2 × 2 matrices and a general closed Baker-Campbell-Hausdorff formula

NASA Astrophysics Data System (ADS)

Foulis, D. L.

2017-07-01

We derive a closed formula for the Baker-Campbell-Hausdorff series expansion in the case of complex 2×2 matrices. For arbitrary matrices A and B, and a matrix Z such that \\exp Z = \\exp A \\exp B , our result expresses Z as a linear combination of A and B, their commutator [A, B] , and the identity matrix I. The coefficients in this linear combination are functions of the traces and determinants of A and B, and the trace of their product. The derivation proceeds purely via algebraic manipulations of the given matrices and their products, making use of relations developed here, based on the Cayley-Hamilton theorem, as well as a characterization of the consequences of [A, B] and/or its determinant being zero or otherwise. As a corollary of our main result we also derive a closed formula for the Zassenhaus expansion. We apply our results to several special cases, most notably the parametrization of the product of two SU(2) matrices and a verification of the recent result of Van-Brunt and Visser (2015 J. Phys. A: Math. Theor. 48 225207) for complex 2×2 matrices, in this latter case deriving also the related Zassenhaus formula which turns out to be quite simple. We then show that this simple formula should be valid for all matrices and operators.

Longitudinal development of cortical thickness, folding, and fiber density networks in the first 2 years of life.

PubMed

Nie, Jingxin; Li, Gang; Wang, Li; Shi, Feng; Lin, Weili; Gilmore, John H; Shen, Dinggang

2014-08-01

Quantitatively characterizing the development of cortical anatomical networks during the early stage of life plays an important role in revealing the relationship between cortical structural connection and high-level functional development. The development of correlation networks of cortical-thickness, cortical folding, and fiber-density is systematically analyzed in this article to study the relationship between different anatomical properties during the first 2 years of life. Specifically, longitudinal MR images of 73 healthy subjects from birth to 2 year old are used. For each subject at each time point, its measures of cortical thickness, cortical folding, and fiber density are projected to its cortical surface that has been partitioned into 78 cortical regions. Then, the correlation matrices for cortical thickness, cortical folding, and fiber density at each time point can be constructed, respectively, by computing the inter-regional Pearson correlation coefficient (of any pair of ROIs) across all 73 subjects. Finally, the presence/absence pattern (i.e., binary pattern) of the connection network is constructed from each inter-regional correlation matrix, and its statistical and anatomical properties are adopted to analyze the longitudinal development of anatomical networks. The results show that the development of anatomical network could be characterized differently by using different anatomical properties (i.e., using cortical thickness, cortical folding, or fiber density). Copyright © 2013 Wiley Periodicals, Inc.

On the asymptotic improvement of supervised learning by utilizing additional unlabeled samples - Normal mixture density case

NASA Technical Reports Server (NTRS)

Shahshahani, Behzad M.; Landgrebe, David A.

1992-01-01

The effect of additional unlabeled samples in improving the supervised learning process is studied in this paper. Three learning processes. supervised, unsupervised, and combined supervised-unsupervised, are compared by studying the asymptotic behavior of the estimates obtained under each process. Upper and lower bounds on the asymptotic covariance matrices are derived. It is shown that under a normal mixture density assumption for the probability density function of the feature space, the combined supervised-unsupervised learning is always superior to the supervised learning in achieving better estimates. Experimental results are provided to verify the theoretical concepts.

Stimulating effect of graphene oxide on myogenesis of C2C12 myoblasts on RGD peptide-decorated PLGA nanofiber matrices.

PubMed

Shin, Yong Cheol; Lee, Jong Ho; Kim, Min Jeong; Hong, Suck Won; Kim, Bongju; Hyun, Jung Keun; Choi, Yu Suk; Park, Jong-Chul; Han, Dong-Wook

2015-01-01

In the field of biomedical engineering, many studies have focused on the possible applications of graphene and related nanomaterials due to their potential for use as scaffolds, coating materials and delivery carriers. On the other hand, electrospun nanofiber matrices composed of diverse biocompatible polymers have attracted tremendous attention for tissue engineering and regenerative medicine. However, their combination is intriguing and still challenging. In the present study, we fabricated nanofiber matrices composed of M13 bacteriophage with RGD peptide displayed on its surface (RGD-M13 phage) and poly(lactic-co-glycolic acid, PLGA) and characterized their physicochemical properties. In addition, the effect of graphene oxide (GO) on the cellular behaviors of C2C12 myoblasts, which were cultured on PLGA decorated with RGD-M13 phage (RGD/PLGA) nanofiber matrices, was investigated. Our results revealed that the RGD/PLGA nanofiber matrices have suitable physicochemical properties as a tissue engineering scaffold and the growth of C2C12 myoblasts were significantly enhanced on the matrices. Moreover, the myogenic differentiation of C2C12 myoblasts was substantially stimulated when they were cultured on the RGD/PLGA matrices in the presence of GO. In conclusion, these findings propose that the combination of RGD/PLGA nanofiber matrices and GO can be used as a promising strategy for skeletal tissue engineering and regeneration.

Z-sinapinic acid: the change of the stereochemistry of cinnamic acids as rational synthesis of a new matrix for carbohydrate MALDI-MS analysis.

PubMed

Salum, María L; Itovich, Lucia M; Erra-Balsells, Rosa

2013-11-01

Successful application of matrix-assisted laser desorption/ionization (MALDI) MS started with the introduction of efficient matrices such as cinnamic acid derivatives (i.e. 3,5-dimethoxy-4-hydroxycinnamic acid, SA; α-cyano-4-hydroxycinnamic acid). Since the empirical founding of these matrices, other commercial available cinnamic acids with different nature and location of substituents at benzene ring were attempted. Rational design and synthesis of new cinnamic acids have been recently described too. Because the presence of a rigid double bond in its molecule structure, cinnamic acids can exist as two different geometric isomers, the E-form and Z-form. Commercial available cinnamic acids currently used as matrices are the geometric isomers trans or E (E-cinnamic and trans-cinnamic acids). As a new rational design of MALDI matrices, Z-cinnamic acids were synthesized, and their properties as matrices were studied. Their performance was compared with that of the corresponding E-isomer and classical crystalline matrices (3,5-dihydroxybenzoic acid; norharmane) in the analysis of neutral/sulfated carbohydrates. Herein, we demonstrate the outstanding performance for Z-SA. Sulfated oligosaccharides were detected in negative ion mode, and the dissociation of sulfate groups was almost suppressed. Additionally, to better understand the quite different performance of each geometric isomer as matrix, the physical and morphological properties as well as the photochemical stability in solid state were studied. The influence of the E/Z photoisomerization of the matrix during MALDI was evaluated. Finally, molecular modeling (density functional theory study) of the optimized geometry and stereochemistry of E-cinnamic and Z-cinnamic acids revealed some factors governing the analyte-matrix interaction. Copyright © 2013 John Wiley & Sons, Ltd.

Topological entanglement Rényi entropy and reduced density matrix structure.

PubMed

Flammia, Steven T; Hamma, Alioscia; Hughes, Taylor L; Wen, Xiao-Gang

2009-12-31

We generalize the topological entanglement entropy to a family of topological Rényi entropies parametrized by a parameter alpha, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Rényi entropies are the same, independent of alpha for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

Topological Entanglement Rényi Entropy and Reduced Density Matrix Structure

NASA Astrophysics Data System (ADS)

Flammia, Steven T.; Hamma, Alioscia; Hughes, Taylor L.; Wen, Xiao-Gang

2009-12-01

We generalize the topological entanglement entropy to a family of topological Rényi entropies parametrized by a parameter α, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Rényi entropies are the same, independent of α for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

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

Datta, Dipayan, E-mail: datta.dipayan@gmail.com; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating themore » analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.« less

Introduction to Matrix Algebra, Student's Text, Unit 23.

ERIC Educational Resources Information Center

Allen, Frank B.; And Others

Unit 23 in the SMSG secondary school mathematics series is a student text covering the following topics in matrix algebra: matrix operations, the algebra of 2 X 2 matrices, matrices and linear systems, representation of column matrices as geometric vectors, and transformations of the plane. Listed in the appendix are four research exercises in…

Hyaluronic acid based hydrogel system for soft tissue regeneration and drug delivery

NASA Astrophysics Data System (ADS)

Jha, Amit Kumar

We have developed hyaluronic acid (HA)-based, biomimetic hydrogel matrices that are hierarchically structured, mechanically robust and biologically active. Specifically, HA-based hydrogel particles (HGPs) with controlled sizes, defined porosity, and improved stability were synthesized using different inverse emulsion systems and crosslinking chemistries. The resultant particles either contained residual functional groups or were rendered reactive by subsequent chemical modifications. HA-based doubly crosslinked networks (DXNs) were synthesized via covalent crosslinking of HA HGPs with soluble HA macromers carrying mutually reactive functional groups. These hybrid matrices are hierarchical in nature, consisting of densely crosslinked HGPs integrated in a loosely connected secondary matrix. Their mechanical properties and degradation kinetics can be readily tuned by varying the particle size, functional group density, intra- and interparticle crosslinking. To improve the biological functions of HA HGPs, perlecan domain I (PlnDI), a basement membrane proteoglycan that has strong affinity for various heparin binding growth factors (HBGFs), was successfully conjugated to the particles through the core protein via a flexible poly(ethylene glycol) (PEG) linker. The immobilized PlnDI maintains its ability to bind bone morphogenetic proteins (BMP-2) and modulates its in vitro release. A similar, sustained release of BMP-2 was achieved by encapsulating BMP-2-loaded HGPs within a photocrosslinked HA matrix. When encapsulated in HA DXNs, primary bovine chondrocytes were able to maintain their phenotype, proliferate readily and produce abundant glycosaminoglycan. Finally, cell-adhesive HA DXNs were fabricated by encapsulating gelatin-decorated HA HGPs in a secondary HA matrix. Human MSCs were shown to adhere to the composite matrix through the focal adhesion sites clustered on particle surface. The cell-adhesive composite matrices supported hMSC proliferation and migration into the gels. Human MSCs were undifferentiated during the early time points of culture, however differentiated into osteoblast phenotype after 28 days of culture. In summary, the HA-based hydrogel matrices are hierarchically structured, mechanically robust and enzymatically stable, capable of mediating cellular functions through the spatial and temporal presentation of defined biological cues. These hydrogel systems are promising candidates for soft tissue regeneration.

CUGatesDensity—Quantum circuit analyser extended to density matrices

NASA Astrophysics Data System (ADS)

Loke, T.; Wang, J. B.

2013-12-01

CUGatesDensity is an extension of the original quantum circuit analyser CUGates (Loke and Wang, 2011) [7] to provide explicit support for the use of density matrices. The new package enables simulation of quantum circuits involving statistical ensemble of mixed quantum states. Such analysis is of vital importance in dealing with quantum decoherence, measurements, noise and error correction, and fault tolerant computation. Several examples involving mixed state quantum computation are presented to illustrate the use of this package. Catalogue identifier: AEPY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPY_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5368 No. of bytes in distributed program, including test data, etc.: 143994 Distribution format: tar.gz Programming language: Mathematica. Computer: Any computer installed with a copy of Mathematica 6.0 or higher. Operating system: Any system with a copy of Mathematica 6.0 or higher installed. Classification: 4.15. Nature of problem: To simulate arbitrarily complex quantum circuits comprised of single/multiple qubit and qudit quantum gates with mixed state registers. Solution method: A density matrix representation for mixed states and a state vector representation for pure states are used. The construct is based on an irreducible form of matrix decomposition, which allows a highly efficient implementation of general controlled gates with multiple conditionals. Running time: The examples provided in the notebook CUGatesDensity.nb take approximately 30 s to run on a laptop PC.

Persistent Infrared Spectral Hole-Burning for Impurity Vibrational Modes in Solids.

DTIC Science & Technology

1986-09-30

infrared vibrational transitions of impurity molecules in solids. Examples include 1,2- difluoroethane in rare gas matrices, perrhenate ions in alkali...observed consists of infrared vibrational transitions of impurity molecules in solids. Examples include 1,2- difluoroethane in rare gas matrices...solids. Examples include 1,2- difluoroethane in rare gas matrices, perrhenate ions in alkali halide crystals, and most recently, cyanide and nitrite

Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions

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

Changlani, Hitesh J.; Zheng, Huihuo; Wagner, Lucas K.

2015-09-14

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U{sup ∗}/t tomore » be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models.« less

Nonlinear optical microscopy reveals invading endothelial cells anisotropically alter three-dimensional collagen matrices

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

Lee, P.-F.; Yeh, Alvin T.; Bayless, Kayla J.

The interactions between endothelial cells (ECs) and the extracellular matrix (ECM) are fundamental in mediating various steps of angiogenesis, including cell adhesion, migration and sprout formation. Here, we used a noninvasive and non-destructive nonlinear optical microscopy (NLOM) technique to optically image endothelial sprouting morphogenesis in three-dimensional (3D) collagen matrices. We simultaneously captured signals from collagen fibers and endothelial cells using second harmonic generation (SHG) and two-photon excited fluorescence (TPF), respectively. Dynamic 3D imaging revealed EC interactions with collagen fibers along with quantifiable alterations in collagen matrix density elicited by EC movement through and morphogenesis within the matrix. Specifically, we observedmore » increased collagen density in the area between bifurcation points of sprouting structures and anisotropic increases in collagen density around the perimeter of lumenal structures, but not advancing sprout tips. Proteinase inhibition studies revealed membrane-associated matrix metalloproteinase were utilized for sprout advancement and lumen expansion. Rho-associated kinase (p160ROCK) inhibition demonstrated that the generation of cell tension increased collagen matrix alterations. This study followed sprouting ECs within a 3D matrix and revealed that the advancing structures recognize and significantly alter their extracellular environment at the periphery of lumens as they progress.« less

Virial expansion for almost diagonal random matrices

NASA Astrophysics Data System (ADS)

Yevtushenko, Oleg; Kravtsov, Vladimir E.

2003-08-01

Energy level statistics of Hermitian random matrices hat H with Gaussian independent random entries Higeqj is studied for a generic ensemble of almost diagonal random matrices with langle|Hii|2rangle ~ 1 and langle|Hi\

Composites reinforced via mechanical interlocking of surface-roughened microplatelets within ductile and brittle matrices.

PubMed

Libanori, R; Carnelli, D; Rothfuchs, N; Binelli, M R; Zanini, M; Nicoleau, L; Feichtenschlager, B; Albrecht, G; Studart, A R

2016-04-12

Load-bearing reinforcing elements in a continuous matrix allow for improved mechanical properties and can reduce the weight of structural composites. As the mechanical performance of composite systems are heavily affected by the interfacial properties, tailoring the interactions between matrices and reinforcing elements is a crucial problem. Recently, several studies using bio-inspired model systems suggested that interfacial mechanical interlocking is an efficient mechanism for energy dissipation in platelet-reinforced composites. While cheap and effective solutions are available at the macroscale, the modification of surface topography in micron-sized reinforcing elements still represents a challenging task. Here, we report a simple method to create nanoasperities with tailored sizes and densities on the surface of alumina platelets and investigate their micromechanical effect on the energy dissipation mechanisms of nacre-like materials. Composites reinforced with roughened platelets exhibit improved mechanical properties for both organic ductile epoxy and inorganic brittle cement matrices. Mechanical interlocking increases the modulus of toughness (area under the stress-strain curve) by 110% and 56% in epoxy and cement matrices, respectively, as compared to those reinforced with flat platelets. This interlocking mechanism can potentially lead to a significant reduction in the weight of mechanical components while retaining the structural performance required in the application field.

Rare-event statistics and modular invariance

NASA Astrophysics Data System (ADS)

Nechaev, S. K.; Polovnikov, K.

2018-01-01

Simple geometric arguments based on constructing the Euclid orchard are presented, which explain the equivalence of various types of distributions that result from rare-event statistics. In particular, the spectral density of the exponentially weighted ensemble of linear polymer chains is examined for its number-theoretic properties. It can be shown that the eigenvalue statistics of the corresponding adjacency matrices in the sparse regime show a peculiar hierarchical structure and are described by the popcorn (Thomae) function discontinuous in the dense set of rational numbers. Moreover, the spectral edge density distribution exhibits Lifshitz tails, reminiscent of 1D Anderson localization. Finally, a continuous approximation for the popcorn function is suggested based on the Dedekind η-function, and the hierarchical ultrametric structure of the popcorn-like distributions is demonstrated to be related to hidden SL(2,Z) modular symmetry.

Calculating Effective Elastic Properties of Berea Sandstone Using Segmentation-less Method without Targets

NASA Astrophysics Data System (ADS)

Ikeda, K.; Goldfarb, E. J.; Tisato, N.

2017-12-01

Digital rock physics (DRP) allows performing common laboratory experiments on numerical models to estimate, for example, rock hydraulic permeability. The standard procedure of DRP involves turning a rock sample into a numerical array using X-ray micro computed tomography (micro-CT). Each element of the array bears a value proportional to the X-ray attenuation of the rock at the element (voxel). However, the traditional DRP methodology, which includes segmentation, over-predicts rock moduli by significant amounts (e.g., 100%). Recently, a new methodology - the segmentation-less approach - has been proposed leading to more accurate DRP estimate of elastic moduli. This new method is based on homogenization theory. Typically, segmentation-less approach requires calibration points from known density objects, known as targets. Not all micro-CT datasets have these reference points. Here, we describe how we perform segmentation- and target-less DRP to estimate elastic properties of rocks (i.e., elastic moduli), which are crucial parameters to perform subsurface modeling. We calculate the elastic properties of a Berea sandstone sample that was scanned at a resolution of 40 microns per voxel. We transformed the CT images into density matrices using polynomial fitting curve with four calibration points: the whole rock, the center of quartz grains, the center of iron oxide grains, and the center of air-filled volumes. The first calibration point is obtained by assigning the density of the whole rock to the average of all CT-numbers in the dataset. Then, we locate the center of each phase by finding local extrema point in the dataset. The average CT-numbers of these center points are assigned the density equal to either pristine minerals (quartz and iron oxide) or air. Next, density matrices are transformed to porosity and moduli matrices by means of an effective medium theory. Finally, effective static bulk and shear modulus are numerically calculated by using a Matlab code derived from the elas3D NIST code. The calculated quasi-static P- and S-wave speed overestimates the laboratory result by 37% and 5%, respectively. In fact, our approach predicts wave speeds more accurately than traditional DRP methods. Nevertheless, the presented methodology need to be further investigated and improved.

Cone photoreceptor definition on adaptive optics retinal imaging

PubMed Central

Muthiah, Manickam Nick; Gias, Carlos; Chen, Fred Kuanfu; Zhong, Joe; McClelland, Zoe; Sallo, Ferenc B; Peto, Tunde; Coffey, Peter J; da Cruz, Lyndon

2014-01-01

Aims To quantitatively analyse cone photoreceptor matrices on images captured on an adaptive optics (AO) camera and assess their correlation to well-established parameters in the retinal histology literature. Methods High resolution retinal images were acquired from 10 healthy subjects, aged 20–35 years old, using an AO camera (rtx1, Imagine Eyes, France). Left eye images were captured at 5° of retinal eccentricity, temporal to the fovea for consistency. In three subjects, images were also acquired at 0, 2, 3, 5 and 7° retinal eccentricities. Cone photoreceptor density was calculated following manual and automated counting. Inter-photoreceptor distance was also calculated. Voronoi domain and power spectrum analyses were performed for all images. Results At 5° eccentricity, the cone density (cones/mm2 mean±SD) was 15.3±1.4×103 (automated) and 13.9±1.0×103 (manual) and the mean inter-photoreceptor distance was 8.6±0.4 μm. Cone density decreased and inter-photoreceptor distance increased with increasing retinal eccentricity from 2 to 7°. A regular hexagonal cone photoreceptor mosaic pattern was seen at 2, 3 and 5° of retinal eccentricity. Conclusions Imaging data acquired from the AO camera match cone density, intercone distance and show the known features of cone photoreceptor distribution in the pericentral retina as reported by histology, namely, decreasing density values from 2 to 7° of eccentricity and the hexagonal packing arrangement. This confirms that AO flood imaging provides reliable estimates of pericentral cone photoreceptor distribution in normal subjects. PMID:24729030

Study of Interpolated Timing Recovery Phase-Locked Loop with Linearly Constrained Adaptive Prefilter for Higher-Density Optical Disc

NASA Astrophysics Data System (ADS)

Kajiwara, Yoshiyuki; Shiraishi, Junya; Kobayashi, Shoei; Yamagami, Tamotsu

2009-03-01

A digital phase-locked loop (PLL) with a linearly constrained adaptive filter (LCAF) has been studied for higher-linear-density optical discs. LCAF has been implemented before an interpolated timing recovery (ITR) PLL unit in order to improve the quality of phase error calculation by using an adaptively equalized partial response (PR) signal. Coefficient update of an asynchronous sampled adaptive FIR filter with a least-mean-square (LMS) algorithm has been constrained by a projection matrix in order to suppress the phase shift of the tap coefficients of the adaptive filter. We have developed projection matrices that are suitable for Blu-ray disc (BD) drive systems by numerical simulation. Results have shown the properties of the projection matrices. Then, we have designed the read channel system of the ITR PLL with an LCAF model on the FPGA board for experiments. Results have shown that the LCAF improves the tilt margins of 30 gigabytes (GB) recordable BD (BD-R) and 33 GB BD read-only memory (BD-ROM) with a sufficient LMS adaptation stability.

A novel bioactive membrane by cell electrospinning.

PubMed

Chen, Haiping; Liu, Yuanyuan; Hu, Qingxi

2015-11-01

Electrospinning permits fabrication of biodegradable matrices that can resemble the both scale and mechanical behavior of the native extracellular matrix. However, achieving high-cellular density and infiltration of cells within matrices with traditional technique remain challenging and time consuming. The cell electrospinning technique presented in this paper can mitigate the problems associated with these limitations. Cells encapsulated by the material in the cell electrospinning technique survived well and distributed homogenously within the nanofibrous membrane, and their vitality was improved to 133% after being cultured for 28 days. The electrospun nanofibrous membrane has a certain degradation property and favorable cell-membrane interaction that supports the active biocompatibility of the membrane. Its properties are helpful for supporting cell attachment and growth, maintaining phenotypic shape, and secreting an ample amount of extracellular matrix (ECM). This novel membrane may be a potential application within the field of tissue engineering. The ability of cell electrospinning to microintegrate cells into a biodegradable fibrous matrix embodies a novel tissue engineering approach that could be applied to fabricate a high cell density elastic tissue mimetic. Copyright © 2015 Elsevier Inc. All rights reserved.

Peculiar spectral statistics of ensembles of trees and star-like graphs

NASA Astrophysics Data System (ADS)

Kovaleva, V.; Maximov, Yu; Nechaev, S.; Valba, O.

2017-07-01

In this paper we investigate the eigenvalue statistics of exponentially weighted ensembles of full binary trees and p-branching star graphs. We show that spectral densities of corresponding adjacency matrices demonstrate peculiar ultrametric structure inherent to sparse systems. In particular, the tails of the distribution for binary trees share the ‘Lifshitz singularity’ emerging in the one-dimensional localization, while the spectral statistics of p-branching star-like graphs is less universal, being strongly dependent on p. The hierarchical structure of spectra of adjacency matrices is interpreted as sets of resonance frequencies, that emerge in ensembles of fully branched tree-like systems, known as dendrimers. However, the relaxational spectrum is not determined by the cluster topology, but has rather the number-theoretic origin, reflecting the peculiarities of the rare-event statistics typical for one-dimensional systems with a quenched structural disorder. The similarity of spectral densities of an individual dendrimer and of an ensemble of linear chains with exponential distribution in lengths, demonstrates that dendrimers could be served as simple disorder-less toy models of one-dimensional systems with quenched disorder.

Analysis of Infiltration-Suction Response in Unsaturated Residual Soil Slope in Gelugor, Penang

NASA Astrophysics Data System (ADS)

Ashraf Mohamad Ismail, Mohd; Hasliza Hamzah, Nur; Min, Ng Soon; Hazreek Zainal Abidin, Mohd; Tajudin, Saiful Azhar Ahmad; Madun, Aziman

2018-04-01

Rainfall infiltration on residual soil slope may impair slope stability by altering the pore-water pressure in the soil. A study has been carried out on unsaturated residual soil slope in Gelugor, Penang to determine the changes in matric suction of residual soils at different depth due to rainwater infiltration. The sequence of this study includes the site investigation, field instrumentation, laboratory experiment and numerical modeling. Void ratio and porosity of soil were found to be decreasing with depth while the bulk density and dry density of soil increased due to lower porosity of soil at greater depth. Soil infiltration rate and matric suction of all depths decrease with the increase of volumetric water content as well as the degree of saturation. Numerical modeling was used to verify and predict the relationship between infiltration-suction response and degree of saturation. Numerical models can be used to integrate the rainfall scenarios into quantitative landslide hazard assessments. Thus, development plans and mitigation measures can be designed for estimated impacts from hazard assessments based on collected data.

Peculiar spectral statistics of ensembles of trees and star-like graphs

DOE PAGES

Kovaleva, V.; Maximov, Yu; Nechaev, S.; ...

2017-07-11

In this paper we investigate the eigenvalue statistics of exponentially weighted ensembles of full binary trees and p-branching star graphs. We show that spectral densities of corresponding adjacency matrices demonstrate peculiar ultrametric structure inherent to sparse systems. In particular, the tails of the distribution for binary trees share the \\Lifshitz singularity" emerging in the onedimensional localization, while the spectral statistics of p-branching star-like graphs is less universal, being strongly dependent on p. The hierarchical structure of spectra of adjacency matrices is interpreted as sets of resonance frequencies, that emerge in ensembles of fully branched tree-like systems, known as dendrimers. However,more » the relaxational spectrum is not determined by the cluster topology, but has rather the number-theoretic origin, re ecting the peculiarities of the rare-event statistics typical for one-dimensional systems with a quenched structural disorder. The similarity of spectral densities of an individual dendrimer and of ensemble of linear chains with exponential distribution in lengths, demonstrates that dendrimers could be served as simple disorder-less toy models of one-dimensional systems with quenched disorder.« less

Wavelets in electronic structure calculations

NASA Astrophysics Data System (ADS)

Modisette, Jason Perry

1997-09-01

Ab initio calculations of the electronic structure of bulk materials and large clusters are not possible on today's computers using current techniques. The storage and diagonalization of the Hamiltonian matrix are the limiting factors in both memory and execution time. The scaling of both quantities with problem size can be reduced by using approximate diagonalization or direct minimization of the total energy with respect to the density matrix in conjunction with a localized basis. Wavelet basis members are much more localized than conventional bases such as Gaussians or numerical atomic orbitals. This localization leads to sparse matrices of the operators that arise in SCF multi-electron calculations. We have investigated the construction of the one-electron Hamiltonian, and also the effective one- electron Hamiltonians that appear in density-functional and Hartree-Fock theories. We develop efficient methods for the generation of the kinetic energy and potential matrices, the Hartree and exchange potentials, and the local exchange-correlation potential of the LDA. Test calculations are performed on one-electron problems with a variety of potentials in one and three dimensions.

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

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

Thomas, Robert E.; Overy, Catherine; Opalka, Daniel

Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, themore » present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation.« less

Peculiar spectral statistics of ensembles of trees and star-like graphs

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

Kovaleva, V.; Maximov, Yu; Nechaev, S.

In this paper we investigate the eigenvalue statistics of exponentially weighted ensembles of full binary trees and p-branching star graphs. We show that spectral densities of corresponding adjacency matrices demonstrate peculiar ultrametric structure inherent to sparse systems. In particular, the tails of the distribution for binary trees share the \\Lifshitz singularity" emerging in the onedimensional localization, while the spectral statistics of p-branching star-like graphs is less universal, being strongly dependent on p. The hierarchical structure of spectra of adjacency matrices is interpreted as sets of resonance frequencies, that emerge in ensembles of fully branched tree-like systems, known as dendrimers. However,more » the relaxational spectrum is not determined by the cluster topology, but has rather the number-theoretic origin, re ecting the peculiarities of the rare-event statistics typical for one-dimensional systems with a quenched structural disorder. The similarity of spectral densities of an individual dendrimer and of ensemble of linear chains with exponential distribution in lengths, demonstrates that dendrimers could be served as simple disorder-less toy models of one-dimensional systems with quenched disorder.« less

Error Correction using Quantum Quasi-Cyclic Low-Density Parity-Check(LDPC) Codes

NASA Astrophysics Data System (ADS)

Jing, Lin; Brun, Todd; Quantum Research Team

Quasi-cyclic LDPC codes can approach the Shannon capacity and have efficient decoders. Manabu Hagiwara et al., 2007 presented a method to calculate parity check matrices with high girth. Two distinct, orthogonal matrices Hc and Hd are used. Using submatrices obtained from Hc and Hd by deleting rows, we can alter the code rate. The submatrix of Hc is used to correct Pauli X errors, and the submatrix of Hd to correct Pauli Z errors. We simulated this system for depolarizing noise on USC's High Performance Computing Cluster, and obtained the block error rate (BER) as a function of the error weight and code rate. From the rates of uncorrectable errors under different error weights we can extrapolate the BER to any small error probability. Our results show that this code family can perform reasonably well even at high code rates, thus considerably reducing the overhead compared to concatenated and surface codes. This makes these codes promising as storage blocks in fault-tolerant quantum computation. Error Correction using Quantum Quasi-Cyclic Low-Density Parity-Check(LDPC) Codes.

Graphene oxide-stimulated myogenic differentiation of C2C12 cells on PLGA/RGD peptide nanofiber matrices

NASA Astrophysics Data System (ADS)

Shin, Y. C.; Lee, J. H.; Kim, M. J.; Hong, S. W.; Oh, J.-W.; Kim, C.-S.; Kim, B.; Hyun, J. K.; Kim, Y.-J.; Han, D.-W.

2015-07-01

During the last decade, much attention has been paid to graphene-based nanomaterials because they are considered as potential candidates for biomedical applications such as scaffolds for tissue engineering and substrates for the differentiation of stem cells. Until now, electrospun matrices composed of various biodegradable copolymers have been extensively developed for tissue engineering and regeneration; however, their use in combination with graphene oxide (GO) is novel and challenging. In this study, nanofiber matrices composed of poly(lactic-co-glycolic acid, PLGA) and M13 phage with RGD peptide displayed on its surface (RGD peptide-M13 phage) were prepared as extracellular matrix (ECM)-mimicking substrates. RGD peptide is a tripeptide (Arg-Gly-Asp) found on ECM proteins that promotes various cellular behaviors. The physicochemical properties of PLGA and RGD peptide-M13 phage (PLGA/RGD peptide) nanofiber matrices were characterized by atomic force microscopy, Fourier-transform infrared spectroscopy and thermogravimetric analysis. In addition, the growth of C2C12 mouse myoblasts on the PLGA/RGD peptide matrices was examined by measuring the metabolic activity. Moreover, the differentiation of C2C12 mouse myoblasts on the matrices when treated with GO was evaluated. The cellular behaviors, including growth and differentiation of C2C12 mouse myoblasts, were substantially enhanced on the PLGA/RGD peptide nanofiber matrices when treated with GO. Overall, these findings suggest that the PLGA/RGD peptide nanofiber matrices can be used in combination with GO as a novel strategy for skeletal tissue regeneration.

Reflection matrices with U q [osp(2) (2|2m)] symmetry

NASA Astrophysics Data System (ADS)

Vieira, R. S.; Lima-Santos, A.

2017-09-01

We propose a classification of the reflection K-matrices (solutions of the boundary Yang-Baxter equation) for the Uq[osp(2)(2\\vert 2m)]=Uq[C(2)(m+1)] vertex-model. We found four families of solutions, namely, the complete solutions, in which no elements of the reflection K-matrix is null, the block-diagonal solutions, the X-shape solutions and the diagonal solutions. We highlight that these diagonal K-matrices also hold for the Uq[osp(2)(2n+2\\vert 2m)]=Uq[D(2)(n+1, m)] vertex-model.

Core-shell alginate-ghatti gum modified montmorillonite composite matrices for stomach-specific flurbiprofen delivery.

PubMed

Bera, Hriday; Ippagunta, Sohitha Reddy; Kumar, Sanoj; Vangala, Pavani

2017-07-01

Novel alginate-arabic gum (AG) gel membrane coated alginate-ghatti gum (GG) modified montmorillonite (MMT) composite matrices were developed for intragastric flurbiprofen (FLU) delivery by combining floating and mucoadhesion mechanisms. The clay-biopolymer composite matrices containing FLU as core were accomplished by ionic-gelation technique. Effects of polymer-blend (alginate:GG) ratios and crosslinker (CaCl 2 ) concentrations on drug entrapment efficiency (DEE, %) and cumulative drug release after 8h (Q 8h , %) were studied to optimize the core matrices by a 3 2 factorial design. The optimized matrices (F-O) demonstrated DEE of 91.69±1.43% and Q 8h of 74.96±1.56% with minimum errors in prediction. The alginate-AG gel membrane enveloped optimized matrices (F-O, coated) exhibited superior buoyancy, better ex vivo mucoadhesion and slower drug release rate. The drug release profile of FLU-loaded uncoated and coated optimized matrices was best fitted in Korsmeyer-Peppas model with anomalous diffusion and case-II transport driven mechanism, respectively. The uncoated and coated matrices containing FLU were also characterized for drug-excipients compatibility, drug crystallinity, thermal behaviour and surface morphology. Thus, the newly developed alginate-AG gel membrane coated alginate-GG modified MMT composite matrices are appropriate for intragastric delivery of FLU over an extended period of time with improved therapeutic benefits. Copyright © 2017 Elsevier B.V. All rights reserved.

The use of genomic coancestry matrices in the optimisation of contributions to maintain genetic diversity at specific regions of the genome.

PubMed

Gómez-Romano, Fernando; Villanueva, Beatriz; Fernández, Jesús; Woolliams, John A; Pong-Wong, Ricardo

2016-01-13

Optimal contribution methods have proved to be very efficient for controlling the rates at which coancestry and inbreeding increase and therefore, for maintaining genetic diversity. These methods have usually relied on pedigree information for estimating genetic relationships between animals. However, with the large amount of genomic information now available such as high-density single nucleotide polymorphism (SNP) chips that contain thousands of SNPs, it becomes possible to calculate more accurate estimates of relationships and to target specific regions in the genome where there is a particular interest in maximising genetic diversity. The objective of this study was to investigate the effectiveness of using genomic coancestry matrices for: (1) minimising the loss of genetic variability at specific genomic regions while restricting the overall loss in the rest of the genome; or (2) maximising the overall genetic diversity while restricting the loss of diversity at specific genomic regions. Our study shows that the use of genomic coancestry was very successful at minimising the loss of diversity and outperformed the use of pedigree-based coancestry (genetic diversity even increased in some scenarios). The results also show that genomic information allows a targeted optimisation to maintain diversity at specific genomic regions, whether they are linked or not. The level of variability maintained increased when the targeted regions were closely linked. However, such targeted management leads to an important loss of diversity in the rest of the genome and, thus, it is necessary to take further actions to constrain this loss. Optimal contribution methods also proved to be effective at restricting the loss of diversity in the rest of the genome, although the resulting rate of coancestry was higher than the constraint imposed. The use of genomic matrices when optimising contributions permits the control of genetic diversity and inbreeding at specific regions of the genome through the minimisation of partial genomic coancestry matrices. The formula used to predict coancestry in the next generation produces biased results and therefore it is necessary to refine the theory of genetic contributions when genomic matrices are used to optimise contributions.

Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning

NASA Astrophysics Data System (ADS)

McDonagh, James L.; Vincent, Mark A.; Popelier, Paul L. A.

2016-10-01

Here MP2, MP3 and MP4(SDQ) are energy-partitioned for the first time within the Interacting Quantum Atoms (IQA) context, as proof-of-concept for H2, He2 and HF. Energies are decomposed into four primary energy contributions: (i) atomic self-energies, and atomic interaction energies comprising of (ii) Coulomb, (iii) exchange and (iv) dynamic election correlation terms. We generate and partition one- and two-particle density-matrices to obtain all atomic energy components. This work suggests that, in terms of Van der Waals dispersion, the correlation energies represent an atomic stabilisation, by proximity to other atoms, as opposed to direct interactions with other nearby atoms.

Strong Photoluminescence Enhancement of Silicon Oxycarbide through Defect Engineering

PubMed Central

Ford, Brian; Tabassum, Natasha; Nikas, Vasileios; Gallis, Spyros

2017-01-01

The following study focuses on the photoluminescence (PL) enhancement of chemically synthesized silicon oxycarbide (SiCxOy) thin films and nanowires through defect engineering via post-deposition passivation treatments. SiCxOy materials were deposited via thermal chemical vapor deposition (TCVD), and exhibit strong white light emission at room-temperature. Post-deposition passivation treatments were carried out using oxygen, nitrogen, and forming gas (FG, 5% H2, 95% N2) ambients, modifying the observed white light emission. The observed white luminescence was found to be inversely related to the carbonyl (C=O) bond density present in the films. The peak-to-peak PL was enhanced ~18 and ~17 times for, respectively, the two SiCxOy matrices, oxygen-rich and carbon-rich SiCxOy, via post-deposition passivations. Through a combinational and systematic Fourier transform infrared spectroscopy (FTIR) and PL study, it was revealed that proper tailoring of the passivations reduces the carbonyl bond density by a factor of ~2.2, corresponding to a PL enhancement of ~50 times. Furthermore, the temperature-dependent and temperature-dependent time resolved PL (TDPL and TD-TRPL) behaviors of the nitrogen and forming gas passivated SiCxOy thin films were investigated to acquire further insight into the ramifications of the passivation on the carbonyl/dangling bond density and PL yield. PMID:28772802

Amino-functionalized silica nanoparticles with center-radially hierarchical mesopores as ideal catalyst carriers

NASA Astrophysics Data System (ADS)

Du, Xin; He, Junhui

2012-01-01

Our previously fabricated amino-functionalized silica nanoparticles (NPs) with center-radially hierarchical mesopores (NH2-HMSNs) were purified by a filtration membrane and used as catalyst carriers in the current article. Noble metal NPs (Au, Pd, Pt and Au & Pt) with small sizes (3-8 nm) were successfully immobilized into the NH2-HMSNs via the deposition-precipitation method. These noble metal NPs with readily adjusted small sizes have high density and well-dispersed distribution on the surface of large mesopores of NH2-HMSNs. Among them, Au-NH2-HMSNs were investigated as the composite catalyst in the catalytic reduction of 2-nitroaniline (2-NA) as a model reaction and exhibited excellent catalytic activity and stability. The presence of center-radially large mesopores in the NH2-HMSNs may favor the loading of noble metal NPs with high density and well-dispersed distribution on the surface of large mesopores of NH2-HMSNs. Metal-NH2-HMSNs may be more promising composite catalysts due to their superstructure of center-radially hierarchical mesopores that maybe significantly enhance and harmonize the diffusion of guest molecules of different sizes through the porous matrices.Our previously fabricated amino-functionalized silica nanoparticles (NPs) with center-radially hierarchical mesopores (NH2-HMSNs) were purified by a filtration membrane and used as catalyst carriers in the current article. Noble metal NPs (Au, Pd, Pt and Au & Pt) with small sizes (3-8 nm) were successfully immobilized into the NH2-HMSNs via the deposition-precipitation method. These noble metal NPs with readily adjusted small sizes have high density and well-dispersed distribution on the surface of large mesopores of NH2-HMSNs. Among them, Au-NH2-HMSNs were investigated as the composite catalyst in the catalytic reduction of 2-nitroaniline (2-NA) as a model reaction and exhibited excellent catalytic activity and stability. The presence of center-radially large mesopores in the NH2-HMSNs may favor the loading of noble metal NPs with high density and well-dispersed distribution on the surface of large mesopores of NH2-HMSNs. Metal-NH2-HMSNs may be more promising composite catalysts due to their superstructure of center-radially hierarchical mesopores that maybe significantly enhance and harmonize the diffusion of guest molecules of different sizes through the porous matrices. Electronic supplementary information (ESI) available: Detailed synthesis procedures of NH2-MCM-41 and NH2-SBA-15; additional SEM images of as-prepared NH2-HMSNs; TEM images of calcined NH2-HMSNs and recovered Au-NH2-HMSNs after catalytic reaction; FTIR spectra of the extracted and purified NH2-HMSNs and Au-NH2-HMSNs and UV-vis absorption spectra of noble metal-NH2-HMSNs suspension, Au-NH2-MCM-41 and Au-NH2-SBA-15, and the reaction mixture in the catalytic reaction. See DOI: 10.1039/c1nr11504a

Communication Optimal Parallel Multiplication of Sparse Random Matrices

DTIC Science & Technology

2013-02-21

Definition 2.1), and (2) the algorithm is sparsity- independent, where the computation is statically partitioned to processors independent of the sparsity...struc- ture of the input matrices (see Definition 2.5). The second assumption applies to nearly all existing al- gorithms for general sparse matrix-matrix...where A and B are n× n ER(d) matrices: Definition 2.1 An ER(d) matrix is an adjacency matrix of an Erdős-Rényi graph with parameters n and d/n. That

Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the "On-the-Fly" Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD).

PubMed

Li, Junjie; Li, Xiaohu; Iyengar, Srinivasan S

2014-06-10

We discuss a multiconfigurational treatment of the "on-the-fly" electronic structure within the quantum wavepacket ab initio molecular dynamics (QWAIMD) method for coupled treatment of quantum nuclear effects with electronic structural effects. Here, multiple single-particle electronic density matrices are simultaneously propagated with a quantum nuclear wavepacket and other classical nuclear degrees of freedom. The multiple density matrices are coupled through a nonorthogonal configuration interaction (NOCI) procedure to construct the instantaneous potential surface. An adaptive-mesh-guided set of basis functions composed of Gaussian primitives are used to simplify the electronic structure calculations. Specifically, with the replacement of the atom-centered basis functions positioned on the centers of the quantum-mechanically treated nuclei by a mesh-guided band of basis functions, the two-electron integrals used to compute the electronic structure potential surface become independent of the quantum nuclear variable and hence reusable along the entire Cartesian grid representing the quantum nuclear coordinates. This reduces the computational complexity involved in obtaining a potential surface and facilitates the interpretation of the individual density matrices as representative diabatic states. The parametric nuclear position dependence of the diabatic states is evaluated at the initial time-step using a Shannon-entropy-based sampling function that depends on an approximation to the quantum nuclear wavepacket and the potential surface. This development is meant as a precursor to an on-the-fly fully multireference electronic structure procedure embedded, on-the-fly, within a quantum nuclear dynamics formalism. We benchmark the current development by computing structural, dynamic, and spectroscopic features for a series of bihalide hydrogen-bonded systems: FHF(-), ClHCl(-), BrHBr(-), and BrHCl(-). We find that the donor-acceptor structural features are in good agreement with experiments. Spectroscopic features are computed using a unified velocity/flux autocorrelation function and include vibrational fundamentals and combination bands. These agree well with experiments and other theories.

Crystallization and properties of Sr-Ba aluminosilicate glass-ceramic matrices

NASA Technical Reports Server (NTRS)

Bansal, Narottam P.; Hyatt, Mark J.; Drummond, Charles H., III

1991-01-01

Powders of roller quenched (Sr,Ba)O-Al2O3-2SiO2 glasses of various compositions were uniaxially pressed into bars and hot isostatically pressed at 1350 C for 4 hours or cold isostatically pressed and sintered at different temperatures between 800 to 1500 C for 10 or 20 hours. Densities, flexural strengths, and linear thermal expansion were measured for three compositions. The glass transition and crystallization temperatures were determined by Differential Scanning Calorimetry (DSC). The liquidus and crystallization temperature from the melt were measured using high temperature Differential Thermal Analysis (DTA). Crystalline phases formed on heat treatment of the glasses were identified by powder X ray diffraction. In Sr containing glasses, the monoclinic celsian phase always crystallized at temperatures above 1000 C. At lower temperatures, the hexagonal analog formed. The temperature for orthorhombic to hexagonal structural transformation increased monotonically with SrO content, from 327 C for BaO-Al2O3-2SiO2 to 758 C for SrO-Al2O3-2SiO2. These glass powders can be sintered to almost full densities and monoclinic celsian phase at a relatively low temperature of 1100 C.

Crystallization and properties of Sr-Ba aluminosilicate glass-ceramic matrices

NASA Technical Reports Server (NTRS)

Bansal, Narottam P.; Hyatt, Mark J.; Drummond, Charles H., III

1991-01-01

Powders of roller quenched (Sr,Ba)O-Al2O3-2SiO2 glasses of various compositions were uniaxially pressed into bars and hot isostatically pressed at 1350 C for 4 hours or cold isostatically pressed and sintered at different temperatures between 800 to 1500 C for 10 or 20 hours. Densities, flexural strengths, and linear thermal expansion were measured for three compositions. The glasss transition and crystallization temperatures were determined by Differential Scanning Calorimetry (DSC). The liquidus and crystallization temperature from the melt were measured using high temperature Differential Thermal Analysis (DTA). Crystalline phases formed on heat treatment of the glasses were identified by powder x ray diffraction. In Sr containing glasses, the monoclinic celsian phase always crystallized at temperatures above 1000 C. At lower temperatures, the hexagonal analog formed. The temperature for orthorhombic to hexagonal structure transformation increased monotonically with SrO content, from 327 C for BaO-Al2O3-2SiO2 to 758 C for SrO-Al2O3-2SiO2. These glass powders can be sintered to almost full densities and monoclinic celsian phase at a relatively low temperature of 1100 C.

Ultralight and fire-resistant ceramic nanofibrous aerogels with temperature-invariant superelasticity.

PubMed

Si, Yang; Wang, Xueqin; Dou, Lvye; Yu, Jianyong; Ding, Bin

2018-04-01

Ultralight aerogels that are both highly resilient and compressible have been fabricated from various materials including polymer, carbon, and metal. However, it has remained a great challenge to realize high elasticity in aerogels solely based on ceramic components. We report a scalable strategy to create superelastic lamellar-structured ceramic nanofibrous aerogels (CNFAs) by combining SiO 2 nanofibers with aluminoborosilicate matrices. This approach causes the random-deposited SiO 2 nanofibers to assemble into elastic ceramic aerogels with tunable densities and desired shapes on a large scale. The resulting CNFAs exhibit the integrated properties of flyweight densities of >0.15 mg cm -3 , rapid recovery from 80% strain, zero Poisson's ratio, and temperature-invariant superelasticity to 1100°C. The integral ceramic nature also provided the CNFAs with robust fire resistance and thermal insulation performance. The successful synthesis of these fascinating materials may provide new insights into the development of ceramics in a lightweight, resilient, and structurally adaptive form.

Ultralight and fire-resistant ceramic nanofibrous aerogels with temperature-invariant superelasticity

PubMed Central

Wang, Xueqin; Dou, Lvye; Yu, Jianyong

2018-01-01

Ultralight aerogels that are both highly resilient and compressible have been fabricated from various materials including polymer, carbon, and metal. However, it has remained a great challenge to realize high elasticity in aerogels solely based on ceramic components. We report a scalable strategy to create superelastic lamellar-structured ceramic nanofibrous aerogels (CNFAs) by combining SiO2 nanofibers with aluminoborosilicate matrices. This approach causes the random-deposited SiO2 nanofibers to assemble into elastic ceramic aerogels with tunable densities and desired shapes on a large scale. The resulting CNFAs exhibit the integrated properties of flyweight densities of >0.15 mg cm−3, rapid recovery from 80% strain, zero Poisson’s ratio, and temperature-invariant superelasticity to 1100°C. The integral ceramic nature also provided the CNFAs with robust fire resistance and thermal insulation performance. The successful synthesis of these fascinating materials may provide new insights into the development of ceramics in a lightweight, resilient, and structurally adaptive form. PMID:29719867

Highly multireferenced arynes studied with large active spaces using two-electron reduced density matrices.

PubMed

Greenman, Loren; Mazziotti, David A

2009-05-14

Using the active-space two-electron reduced density matrix (2-RDM) method, which scales polynomially with the size of the active space [G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 129, 134108 (2008)], we were able to use active spaces as large as 24 electrons in 24 orbitals in computing the ground-state energies and properties of highly multireferenced arynes. Because the conventional complete-active-space self-consistent-field (CASSCF) method scales exponentially with the size of the active space, its application to arynes was mainly limited to active spaces of 12 electrons in 12 orbitals. For these smaller active spaces the active-space 2-RDM method accurately reproduces the results of CASSCF. However, we show that the larger active spaces are necessary for describing changes in energies and properties with aryne chain length such as the emergence of polyradical character. Furthermore, the addition of further electron correlation by multireference perturbation theory is demonstrated to be inadequate for removing the limitations of the smaller active spaces.

Photophysics of Ru(II)— and Os(II)—polypyridine complexes in poly(ethyleneoxide) matrices

NASA Astrophysics Data System (ADS)

Campagna, Sebastiano; Bartolotta, Antonino; Marco, Gaetano Di

1993-04-01

Photophysical properties of Ru(bpy) 32+, Ru(bpy) 2(biq) 2+, and Os(bpy) 32+ (bpy=2,2'-bipyridine; biq=2,2'-biquinoline) in poly(ethyleneoxide) matrices (PEO) constituted by (CH 2CH 2O) repeating units, with average molecular weight 400 (PEO-400, a highly viscous fluid) and 600000 dalton (PEO-600000, a semicrystalline solid) have been studied at room temperature and 77 K. Comparison with similar systems is made. The absorption spectra, luminescence spectra and lifetimes at room temperature of the three complexes in both matrices are in agreement with the typical features reported for the same complexes in fluid solutions, and indicate that fast excited state relaxation via solvent reorganization occurs in both PEO matrices at room temperature. Such behaviour is not usual for solid matrices and is attributed to the microheterogeneous nature of PEO-600000 and to the ability of the solid PEO amorphous region to stabilize polar species within the timescale of radiative relaxation. The results suggest that PEO-600000 is a promising medium for studying electron and energy transfer processes having mild driving forces in the solid state at room temperature.

Feedforward, high density, programmable read only neural network based memory system

NASA Technical Reports Server (NTRS)

Daud, Taher; Moopenn, Alex; Lamb, James; Thakoor, Anil; Khanna, Satish

1988-01-01

Neural network-inspired, nonvolatile, programmable associative memory using thin-film technology is demonstrated. The details of the architecture, which uses programmable resistive connection matrices in synaptic arrays and current summing and thresholding amplifiers as neurons, are described. Several synapse configurations for a high-density array of a binary connection matrix are also described. Test circuits are evaluated for operational feasibility and to demonstrate the speed of the read operation. The results are discussed to highlight the potential for a read data rate exceeding 10 megabits/sec.

Synergistic activity of tenofovir and nevirapine combinations released from polycaprolactone matrices for potential enhanced prevention of HIV infection through the vaginal route.

PubMed

Dang, Nhung T T; Sivakumaran, Haran; Harrich, David; Shaw, Paul N; Davis-Poynter, Nicholas; Coombes, Allan G A

2014-10-01

Polycaprolactone (PCL) matrices were simultaneously loaded with the antiviral agents, tenofovir (TFV) and nevirapine (NVP), in combination to provide synergistic activity in the prevention of HIV transmission through the vaginal route. TFV and NVP were incorporated in PCL matrices at theoretical loadings of 10%TFV-10% NVP, 5%TFV-5%NVP and 5%TFV-10%NVP, measured with respect to the PCL content of the matrices. Actual TFV loadings ranged from 2.1% to 4.2% equating to loading efficiencies of about 41-42%. The actual loadings of NVP were around half those of TFV (1.2-1.9%), resulting in loading efficiencies ranging from 17.2% to 23.5%. Approximately 80% of the initial content of TFV was released from the PCL matrices into simulated vaginal fluid (SVF) over a period of 30 days, which was almost double the cumulative release of NVP (40-45%). The release kinetics of both antivirals over 30 days were found to be described most satisfactorily by the Higuchi model. In vitro assay of release media containing combinations of TFV and NVP released from PCL matrices confirmed a potential synergistic/additive effect of the released antivirals on HIV-1 infection of HeLa cells. These findings indicate that PCL matrices loaded with combinations of TFV and NVP provide an effective strategy for the sustained vaginal delivery of antivirals with synergistic/additive activity. Copyright © 2014 Elsevier B.V. All rights reserved.

Self-consistent hybrid functionals for solids: a fully-automated implementation

NASA Astrophysics Data System (ADS)

Erba, A.

2017-08-01

A fully-automated algorithm for the determination of the system-specific optimal fraction of exact exchange in self-consistent hybrid functionals of the density-functional-theory is illustrated, as implemented into the public Crystal program. The exchange fraction of this new class of functionals is self-consistently updated proportionally to the inverse of the dielectric response of the system within an iterative procedure (Skone et al 2014 Phys. Rev. B 89, 195112). Each iteration of the present scheme, in turn, implies convergence of a self-consistent-field (SCF) and a coupled-perturbed-Hartree-Fock/Kohn-Sham (CPHF/KS) procedure. The present implementation, beside improving the user-friendliness of self-consistent hybrids, exploits the unperturbed and electric-field perturbed density matrices from previous iterations as guesses for subsequent SCF and CPHF/KS iterations, which is documented to reduce the overall computational cost of the whole process by a factor of 2.

Alternative CHCA-based matrices for the analysis of low molecular weight compounds by UV-MALDI-tandem mass spectrometry.

PubMed

Porta, Tiffany; Grivet, Chantal; Knochenmuss, Richard; Varesio, Emmanuel; Hopfgartner, Gérard

2011-02-01

Analysis of low molecular weight compounds (LMWC) in complex matrices by vacuum matrix-assisted laser desorption/ionization (MALDI) often suffers from matrix interferences, which can severely degrade limits of quantitation. It is, therefore, useful to have available a range of suitable matrices, which exhibit complementary regions of interference. Two newly synthesized α-cyanocinnamic acid derivatives are reported here; (E)-2-cyano-3-(naphthalen-2-yl)acrylic acid (NpCCA) and (2E)-3-(anthracen-9-yl)-2-cyanoprop-2enoic acid (AnCCA). Along with the commonly used α-cyano-4-hydroxycinnamic acid (CHCA), and the recently developed 4-chloro-α-cyanocinnamic acid (Cl-CCA) matrices, these constitute a chemically similar series of matrices covering a range of molecular weights, and with correspondingly differing ranges of spectral interference. Their performance was compared by measuring the signal-to-noise ratios (S/N) of 47 analytes, mostly pharmaceuticals, with the different matrices using the selected reaction monitoring (SRM) mode on a triple quadrupole instrument equipped with a vacuum MALDI source. AnCCA, NpCCA and Cl-CCA were found to offer better signal-to-noise ratios in SRM mode than CHCA, but Cl-CCA yielded the best results for 60% of the compounds tested. To better understand the relative performance of this matrix series, the proton affinities (PAs) were measured using the kinetic method. Their relative values were: AnCCA > CHCA > NpCCA > Cl-CCA. This ordering is consistent with the performance data. The synthesis of the new matrices is straightforward and they provide (1) tunability of matrix background interfering ions and (2) enhanced analyte response for certain classes of compounds. Copyright © 2011 John Wiley & Sons, Ltd.

Tubing-Electrospinning: A One-Step Process for Fabricating Fibrous Matrices with Spatial, Chemical, and Mechanical Gradients.

PubMed

Kim, Jung-Suk; Im, Byung Gee; Jin, Gyuhyung; Jang, Jae-Hyung

2016-08-31

Guiding newly generated tissues in a gradient pattern, thereby precisely mimicking inherent tissue morphology and subsequently arranging the intimate networks between adjacent tissues, is essential to raise the technical levels of tissue engineering and facilitate its transition into the clinic. In this study, a straightforward electrospinning method (the tubing-electrospinning technique) was developed to create fibrous matrices readily with diverse gradient patterns and to induce patterned cellular responses. Gradient fibrous matrices can be produced simply by installing a series of polymer-containing lengths of tubing into an electrospinning circuit and sequentially processing polymers without a time lag. The loading of polymer samples with different characteristics, including concentration, wettability, and mechanical properties, into the tubing system enabled unique features in fibrous matrices, such as longitudinal gradients in fiber density, surface properties, and mechanical stiffness. The resulting fibrous gradients were shown to arrange cellular migration and residence in a gradient manner, thereby offering efficient cues to mediate patterned tissue formation. The one-step process using tubing-electrospinning apparatus can be used without significant modifications regardless of the type of fibrous gradient. Hence, the tubing-electrospinning system can serve as a platform that can be readily used by a wide-range of users to induce patterned tissue formation in a gradient manner, which will ultimately improve the functionality of tissue engineering scaffolds.

Partition-free approach to open quantum systems in harmonic environments: An exact stochastic Liouville equation

NASA Astrophysics Data System (ADS)

McCaul, G. M. G.; Lorenz, C. D.; Kantorovich, L.

2017-03-01

We present a partition-free approach to the evolution of density matrices for open quantum systems coupled to a harmonic environment. The influence functional formalism combined with a two-time Hubbard-Stratonovich transformation allows us to derive a set of exact differential equations for the reduced density matrix of an open system, termed the extended stochastic Liouville-von Neumann equation. Our approach generalizes previous work based on Caldeira-Leggett models and a partitioned initial density matrix. This provides a simple, yet exact, closed-form description for the evolution of open systems from equilibriated initial conditions. The applicability of this model and the potential for numerical implementations are also discussed.

An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled-cluster wave function - Application to Cl2O2

NASA Technical Reports Server (NTRS)

Rendell, Alistair P.; Lee, Timothy J.

1991-01-01

The analytic energy gradient for the single and double excitation coupled-cluster (CCSD) wave function has been reformulated and implemented in a new set of programs. The reformulated set of gradient equations have a smaller computational cost than any previously published. The iterative solution of the linear equations and the construction of the effective density matrices are fully vectorized, being based on matrix multiplications. The new method has been used to investigate the Cl2O2 molecule, which has recently been postulated as an important intermediate in the destruction of ozone in the stratosphere. In addition to reporting computational timings, the CCSD equilibrium geometries, harmonic vibrational frequencies, infrared intensities, and relative energetics of three isomers of Cl2O2 are presented.

Multi-dimensional Fokker-Planck equation analysis using the modified finite element method

NASA Astrophysics Data System (ADS)

Náprstek, J.; Král, R.

2016-09-01

The Fokker-Planck equation (FPE) is a frequently used tool for the solution of cross probability density function (PDF) of a dynamic system response excited by a vector of random processes. FEM represents a very effective solution possibility, particularly when transition processes are investigated or a more detailed solution is needed. Actual papers deal with single degree of freedom (SDOF) systems only. So the respective FPE includes two independent space variables only. Stepping over this limit into MDOF systems a number of specific problems related to a true multi-dimensionality must be overcome. Unlike earlier studies, multi-dimensional simplex elements in any arbitrary dimension should be deployed and rectangular (multi-brick) elements abandoned. Simple closed formulae of integration in multi-dimension domain have been derived. Another specific problem represents the generation of multi-dimensional finite element mesh. Assembling of system global matrices should be subjected to newly composed algorithms due to multi-dimensionality. The system matrices are quite full and no advantages following from their sparse character can be profited from, as is commonly used in conventional FEM applications in 2D/3D problems. After verification of partial algorithms, an illustrative example dealing with a 2DOF non-linear aeroelastic system in combination with random and deterministic excitations is discussed.

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.

Projective limits of state spaces I. Classical formalism

NASA Astrophysics Data System (ADS)

Lanéry, Suzanne; Thiemann, Thomas

2017-01-01

In this series of papers, we investigate the projective framework initiated by Jerzy Kijowski (1977) and Andrzej Okołów (2009, 2013, 2014), which describes the states of a quantum (field) theory as projective families of density matrices. A short reading guide to the series can be found in [27]. The present first paper aims at clarifying the classical structures that underlies this formalism, namely projective limits of symplectic manifolds [27, subsection 2.1]. In particular, this allows us to discuss accurately the issues hindering an easy implementation of the dynamics in this context, and to formulate a strategy for overcoming them [27, subsection 4.1].

Integrated Cryptosporidium Assay To Determine Oocyst Density, Infectivity, and Genotype for Risk Assessment of Source and Reuse Water

PubMed Central

King, Brendon; Fanok, Stella; Phillips, Renae; Swaffer, Brooke

2015-01-01

Cryptosporidium continues to be problematic for the water industry, with risk assessments often indicating that treatment barriers may fail under extreme conditions. However, risk analyses have historically used oocyst densities and not considered either oocyst infectivity or species/genotype, which can result in an overestimation of risk if the oocysts are not human infective. We describe an integrated assay for determining oocyst density, infectivity, and genotype from a single-sample concentrate, an important advance that overcomes the need for processing multiple-grab samples or splitting sample concentrates for separate analyses. The assay incorporates an oocyst recovery control and is compatible with standard primary concentration techniques. Oocysts were purified from primary concentrates using immunomagnetic separation prior to processing by an infectivity assay. Plate-based cell culture was used to detect infectious foci, with a monolayer washing protocol developed to allow recovery and enumeration of oocysts. A simple DNA extraction protocol was developed to allow typing of any wells containing infectious Cryptosporidium. Water samples from a variety of source water and wastewater matrices, including a semirural catchment, wastewater, an aquifer recharge site, and storm water, were analyzed using the assay. Results demonstrate that the assay can reliably determine oocyst densities, infectivity, and genotype from single-grab samples for a variety of water matrices and emphasize the varying nature of Cryptosporidium risk extant throughout source waters and wastewaters. This assay should therefore enable a more comprehensive understanding of Cryptosporidium risk for different water sources, assisting in the selection of appropriate risk mitigation measures. PMID:25769833

Integrated cryptosporidium assay to determine oocyst density, infectivity, and genotype for risk assessment of source and reuse water.

PubMed

King, Brendon; Fanok, Stella; Phillips, Renae; Swaffer, Brooke; Monis, Paul

2015-05-15

Cryptosporidium continues to be problematic for the water industry, with risk assessments often indicating that treatment barriers may fail under extreme conditions. However, risk analyses have historically used oocyst densities and not considered either oocyst infectivity or species/genotype, which can result in an overestimation of risk if the oocysts are not human infective. We describe an integrated assay for determining oocyst density, infectivity, and genotype from a single-sample concentrate, an important advance that overcomes the need for processing multiple-grab samples or splitting sample concentrates for separate analyses. The assay incorporates an oocyst recovery control and is compatible with standard primary concentration techniques. Oocysts were purified from primary concentrates using immunomagnetic separation prior to processing by an infectivity assay. Plate-based cell culture was used to detect infectious foci, with a monolayer washing protocol developed to allow recovery and enumeration of oocysts. A simple DNA extraction protocol was developed to allow typing of any wells containing infectious Cryptosporidium. Water samples from a variety of source water and wastewater matrices, including a semirural catchment, wastewater, an aquifer recharge site, and storm water, were analyzed using the assay. Results demonstrate that the assay can reliably determine oocyst densities, infectivity, and genotype from single-grab samples for a variety of water matrices and emphasize the varying nature of Cryptosporidium risk extant throughout source waters and wastewaters. This assay should therefore enable a more comprehensive understanding of Cryptosporidium risk for different water sources, assisting in the selection of appropriate risk mitigation measures. Copyright © 2015, American Society for Microbiology. All Rights Reserved.

Cone photoreceptor definition on adaptive optics retinal imaging.

PubMed

Muthiah, Manickam Nick; Gias, Carlos; Chen, Fred Kuanfu; Zhong, Joe; McClelland, Zoe; Sallo, Ferenc B; Peto, Tunde; Coffey, Peter J; da Cruz, Lyndon

2014-08-01

To quantitatively analyse cone photoreceptor matrices on images captured on an adaptive optics (AO) camera and assess their correlation to well-established parameters in the retinal histology literature. High resolution retinal images were acquired from 10 healthy subjects, aged 20-35 years old, using an AO camera (rtx1, Imagine Eyes, France). Left eye images were captured at 5° of retinal eccentricity, temporal to the fovea for consistency. In three subjects, images were also acquired at 0, 2, 3, 5 and 7° retinal eccentricities. Cone photoreceptor density was calculated following manual and automated counting. Inter-photoreceptor distance was also calculated. Voronoi domain and power spectrum analyses were performed for all images. At 5° eccentricity, the cone density (cones/mm(2) mean±SD) was 15.3±1.4×10(3) (automated) and 13.9±1.0×10(3) (manual) and the mean inter-photoreceptor distance was 8.6±0.4 μm. Cone density decreased and inter-photoreceptor distance increased with increasing retinal eccentricity from 2 to 7°. A regular hexagonal cone photoreceptor mosaic pattern was seen at 2, 3 and 5° of retinal eccentricity. Imaging data acquired from the AO camera match cone density, intercone distance and show the known features of cone photoreceptor distribution in the pericentral retina as reported by histology, namely, decreasing density values from 2 to 7° of eccentricity and the hexagonal packing arrangement. This confirms that AO flood imaging provides reliable estimates of pericentral cone photoreceptor distribution in normal subjects. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

Quantum deformations of conformal algebras with mass-like deformation parameters

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

Frydryszak, Andrzej; Lukierski, Jerzy; Mozrzymas, Marek

1998-12-15

We recall the mathematical apparatus necessary for the quantum deformation of Lie algebras, namely the notions of coboundary Lie algebras, classical r-matrices, classical Yang-Baxter equations (CYBE), Froebenius algebras and parabolic subalgebras. Then we construct the quantum deformation of D=1, D=2 and D=3 conformal algebras, showing that this quantization introduce fundamental mass parameters. Finally we consider with more details the quantization of D=4 conformal algebra. We build three classes of sl(4,C) classical r-matrices, satisfying CYBE and depending respectively on 8, 10 and 12 generators of parabolic subalgebras. We show that only the 8-dimensional r-matrices allow to impose the D=4 conformal o(4,2){approx_equal}su(2,2)more » reality conditions. Weyl reflections and Dynkin diagram automorphisms for o(4,2) define the class of admissible bases for given classical r-matrices.« less

Broken flavor 2↔3 symmetry and phenomenological approach for universal quark and lepton mass matrices

NASA Astrophysics Data System (ADS)

Matsuda, Koichi; Nishiura, Hiroyuki

2006-01-01

A phenomenological approach for the universal mass matrix model with a broken flavor 2↔3 symmetry is explored by introducing the 2↔3 antisymmetric parts of mass matrices for quarks and charged leptons. We present explicit texture components of the mass matrices, which are consistent with all the neutrino oscillation experiments and quark mixing data. The mass matrices have a common structure for quarks and leptons, while the large lepton mixings and the small quark mixings are derived with no fine-tuning due to the difference of the phase factors. The model predicts a value 2.4×10-3 for the lepton mixing matrix element square |U13|2, and also ⟨mν⟩=(0.89-1.4)×10-4eV for the averaged neutrino mass which appears in the neutrinoless double beta decay.

Molecular simulation of dispersion and mechanical stability of organically modified layered silicates in polymer matrices

NASA Astrophysics Data System (ADS)

Fu, Yao-Tsung

The experimental analysis of nanometer-scale separation processes and mechanical properties at buried interfaces in nanocomposites has remained difficult. We have employed molecular dynamics simulation in relation to available experimental data to alleviate such limitations and gain insight into the dispersion and mechanical stability of organically modified layered silicates in hydrophobic polymer matrices. We analyzed cleavage energies of various organically modified silicates as a function of the cation exchange capacity, surfactant head group chemistry, and chain length using MD simulations with the PCFF-PHYLLOSILICATE force field. The range of the cleavage energy is between 25 and 210 mJ/m2 upon the molecular structures and packing of surfactants. As a function of chain length, the cleavage energy indicates local minima for interlayer structures comprised of loosely packed layers of alkyl chains and local maxima for interlayer structures comprised of densely packed layers of alkyl chains between the layers. In addition, the distribution of cationic head groups between the layers in the equilibrium state determines whether large increases in cleavage energy due to Coulomb attraction. We have also examined mechanical bending and failure mechanisms of layered silicates on the nanometer scale using molecular dynamics simulation in comparison to a library of TEM data of polymer nanocomposites. We investigated the energy of single clay lamellae as a function of bending radius and different cation density. The layer energy increases particularly for bending radii below 20 nm and is largely independent of cation exchange capacity. The analysis of TEM images of agglomerated and exfoliated aluminosilicates of different CEC in polymer matrices at small volume fractions showed bending radii in excess of 100 nm due to free volumes in the polymer matrix. At a volume fraction >5%, however, bent clay layers were found with bending radii <20 nm and kinks as a failure mechanism in good agreement with simulation results. We have examined thermal conductivity of organically modified layered silicates using molecular dynamics simulation in comparison to experimental results by laser measurement. The thermal conductivity slightly increased from 0.08 to 0.14 Wm-1K-1 with increasing chain length, related to the gallery spacing and interlayer density of the organic material.

The method of similar operators in the study of the spectra of the adjacency matrices of graphs

NASA Astrophysics Data System (ADS)

Kozlukov, Serge

2018-03-01

The method of similar operators [1, 2, 3] is used to investigate spectral properties of a certain class of matrices in the context of graphs [4, 5]. Specifically, we consider the adjacency matrix of an “almost-complete graph”. Then we generalize the result to allow the matrices obtained as combinations of the Kronecker products [6, 7] and the small-norm perturbations. We derive the estimates of the spectra and the eigenvectors of such matrices.

Breeding pond selection and movement patterns by eastern spadefoot toads (Scaphiopus holbrookii) in relation to weather and edaphic conditions.

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

Cathryn H. Greenberg; George W. Tanner

2004-08-31

Cathryn H. Greenberg and George W. Tanner. 2004. Breeding pond selection and movement patterns by eastern spadefoot toads (Scaphiopus holbrookii) in relation to weather and edaphic conditions. J. Herp. 38(4):569-577. Abstract: Eastern Spadefoot Toads (Scaphiopus holbrookii) require fish-free, isolated, ephemeral ponds for breeding but otherwise inhabit the surrounding uplands, commonly xeric longleaf pine (Pinus palustris) wiregrass (Aristida beyrichiana). Hence both pond and upland conditions can potentially affect their breeding biology, and population persistence. Hardwood invasion due to fire suppression in sandhills could alter upland and pond suitability by higher hardwood density and increased transpiration. In this paper we explore breedingmore » and neonatal emigration movements in relation to weather, hydrological conditions of ponds, and surrounding upland matrices. We use 9 years of data from continuous monitoring with drift fences and pitfall traps at 8 ephemeral ponds in 2 upland matrices: regularly-burned, savanna-like sandhills (n = 4), and hardwood-invaded sandhills (n = 4). Neither adult nor neonate captures differed between ponds within the 2 upland matrices, suggesting that they are tolerant of upland heterogeneity created by fire frequency. Explosive breeding occurred during 9 periods and in all seasons; adults were captured rarely otherwise. At a landscape-level rainfall, maximum change in barometric pressure, and an interaction between those 2 variables were significant predictors of explosive breeding. At a pond-level, rainfall, change in pond depth during the month prior to breeding, and days since a pond was last dry were significant predictors of adult captures. Transformation date, rather than weather, was associated with neonatal emigrations, which usually were complete within a week. Movement by first-captured adults and neonates was directional, but adult emigrations were apparently not always toward their origin. Our results suggest that Spadefoot Toads are highly adapted to breeding conditions and upland habitat heterogeneity created by weather patterns and fire frequency in Florida sandhills.« less

Coupled X-ray computed tomography and grey level co-occurrence matrices as a method for quantification of mineralogy and texture in 3D

NASA Astrophysics Data System (ADS)

Jardine, M. A.; Miller, J. A.; Becker, M.

2018-02-01

Texture is one of the most basic descriptors used in the geological sciences. The value derived from textural characterisation extends into engineering applications associated with mining, mineral processing and metal extraction where quantitative textural information is required for models predicting the response of the ore through a particular process. This study extends the well-known 2D grey level co-occurrence matrices methodology into 3D as a method for image analysis of 3D x-ray computed tomography grey scale volumes of drill core. Subsequent interrogation of the information embedded within the grey level occurrence matrices (GLCM) indicates they are sensitive to changes in mineralogy and texture of samples derived from a magmatic nickel sulfide ore. The position of the peaks in the GLCM is an indication of the relative density (specific gravity, SG) of the minerals and when interpreted using a working knowledge of the mineralogy of the ore presented a means to determine the relative abundance of the sulfide minerals (SG > 4), dense silicate minerals (SG > 3), and lighter silicate minerals (SG < 3). The spread of the peaks in the GLCM away from the diagonal is an indication of the degree of grain boundary interaction with wide peaks representing fine grain sizes and narrow peaks representing coarse grain sizes. The method lends itself to application as part of a generic methodology for routine use on large XCT volumes providing quantitative, timely, meaningful and automated information on mineralogy and texture in 3D.

Role of reduced precursor and solvolytic reagent molar ratio on preparation and properties of ionogel

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

Gupta, Abhishek Kumar; Verma, Yogendra Lal; Singh, Manish Pratap

In the present study, ionogels have been synthesized by immobilizing IL (1-ethyl-3-methylimidazolium tetrafluoroborate) in silica gel matrices using non-aqueous route. In this process, tetraethyl orho-silane (TEOS) as a precursor to silicon dioxide and formic acid as a solvolytic gelating reagent in reduced molar ratio 1:4 were used. We find that reduced molar concentration of formic acid results the formation of ionogels having less number of closed pores (totally isolated from their neighbours), larger density and stable monolithic form. TEM and SEM measurements are used to visualize the morphology of sample and closed pores present in the sample. N{sub 2}-sorption measurementmore » is used to measure the pore parameters of the silica matrices which shows the mesoporous structure. DSC and TGA results show the change in phase transition temperature and thermal stability of IL upon confinement in silica matrices. Moreover, ionic conductivity of bulk and confined IL is measured using impedance spectroscopy and it has been found that it increases with increasing the temperature as well as concentration of IL in ionogels. Apart from these characterization techniques, ionogels have been characterized using FTIR and fluorescence spectroscopy which exhibit the change in vibrational frequencies and fluorescence behaviour of confined IL. - Highlights: • Synthesis of stable ionogel using non-hydrolytic route with reduced precursor and solvolytic reagent molar ratio. • Ionogels are free from entrapped residual reaction product. • The ionogels synthesized with higher amount of ionic liquids show bulk liquid like electrical behaviour.« less

High-Performance Overall Water Splitting Electrocatalysts Derived from Cobalt-Based Metal–Organic Frameworks

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

You, Bo; Jiang, Nan; Sheng, Meili

2015-11-05

The design of active, robust, and nonprecious electrocatalysts with both H 2 and O 2 evolution reaction (HER and OER) activities for overall water splitting is highly desirable but remains a grand challenge. Here in this article, we report a facile two-step method to synthesize porous Co-P/NC nanopolyhedrons composed of CoP x (a mixture of CoP and Co 2P) nanoparticles embedded in N-doped carbon matrices as electrocatalysts for overall water splitting. The Co-P/NC catalysts were prepared by direct carbonization of Co-based zeolitic imidazolate framework (ZIF-67) followed by phosphidation. Benefiting from the large specific surface area, controllable pore texture, and highmore » nitrogen content of ZIF (a subclass of metal–organic frameworks), the optimal Co-P/NC showed high specific surface area of 183 m 2 g -1 and large mesopores, and exhibited remarkable catalytic performance for both HER and OER in 1.0 M KOH, affording a current density of 10 mA cm -2 at low overpotentials of -154 mV for HER and 319 mV for OER, respectively. Furthermore, a Co-P/NC-based alkaline electrolyzer approached 165 mA cm -2 at 2.0 V, superior to that of Pt/IrO 2 couple, along with strong stability. Various characterization techniques including X-ray absorption spectroscopy (XAS) revealed that the superior activity and strong stability of Co-P/NC originated from its 3D interconnected mesoporosity with high specific surface area, high conductivity, and synergistic effect of CoP x encapsulated within N-doped carbon matrices.« less

Three-dimensional printing and deformation behavior of low-density target structures by two-photon polymerization

NASA Astrophysics Data System (ADS)

Liu, Ying; Stein, Ori; Campbell, John H.; Jiang, Lijia; Petta, Nicole; Lu, Yongfeng

2017-08-01

Two-photon polymerization (2PP), a 3D nano to microscale additive manufacturing process, is being used for the first time to fabricate small custom experimental packages ("targets") to support laser-driven high-energy-density (HED) physics research. Of particular interest is the use of 2PP to deterministically print low-density, low atomic-number (CHO) polymer matrices ("foams") at millimeter scale with sub-micrometer resolution. Deformation during development and drying of the foam structures remains a challenge when using certain commercial photo-resins; here we compare use of acrylic resins IP-S and IP-Dip. The mechanical strength of polymeric beam and foam structures is examined particularly the degree of deformation that occurs during the development and drying processes. The magnitude of the shrinkage in the two resins in quantified by printing sample structures and by use of FEA to simulate the deformation. Capillary drying forces are shown to be small and likely below the elastic limit of the core foam structure. In contrast the substantial shrinkage in IP-Dip ( 5-10%) cause large shear stresses and associated plastic deformation particularly near constrained boundaries such as the substrate and locations with sharp density variation. The inherent weakness of stitching boundaries is also evident and in certain cases can lead to delamination. Use of IP-S shows marked reduction in deformation with a minor loss of print resolution

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Hohenstein, Edward G.; Parrish, Robert M.; Martínez, Todd J.

2012-07-01

Many approximations have been developed to help deal with the O(N4) growth of the electron repulsion integral (ERI) tensor, where N is the number of one-electron basis functions used to represent the electronic wavefunction. Of these, the density fitting (DF) approximation is currently the most widely used despite the fact that it is often incapable of altering the underlying scaling of computational effort with respect to molecular size. We present a method for exploiting sparsity in three-center overlap integrals through tensor decomposition to obtain a low-rank approximation to density fitting (tensor hypercontraction density fitting or THC-DF). This new approximation reduces the 4th-order ERI tensor to a product of five matrices, simultaneously reducing the storage requirement as well as increasing the flexibility to regroup terms and reduce scaling behavior. As an example, we demonstrate such a scaling reduction for second- and third-order perturbation theory (MP2 and MP3), showing that both can be carried out in O(N4) operations. This should be compared to the usual scaling behavior of O(N5) and O(N6) for MP2 and MP3, respectively. The THC-DF technique can also be applied to other methods in electronic structure theory, such as coupled-cluster and configuration interaction, promising significant gains in computational efficiency and storage reduction.

Some physiological responses of wheat and bean to soil salinity at low matric suctions

NASA Astrophysics Data System (ADS)

Khatar, Mahnaz; Mohammadi, Mohammad Hossein; Shekari, Farid

2017-01-01

The effect of soil matric suction (2-33 kPa) and salinity (soil solution electrical conductivity 0.7-8 dS m-1 for bean and 2-20 dS m-1 for wheat) on some physiological characteristics of bean and wheat in a clay loam soil under greenhouse condition was investigated. The results showed that the leaf chlorophyll content index and potassium concentration decrease under salinity stress and increase with matric suction from 2 to 33 kPa suction for both plants. The wheat chlorophyll content index declines during the stress spell but bean chlorophyll content index remains nearly constant. The lowest values of the content of soluble sugars and the highest values of leaf proline content are observed at2 kPa matric suction (highest aeration stress) for bean and wheat. As matric suction increases from 2 to 6 kPa, the soluble sugars increases and proline content decreases significantly and then soluble sugars decreases and proline content increases until 10 kPa suction, and the soluble sugars remains nearly constant at the higher matric suctions for both plants. While the electrical conductivity effect on the soluble sugars is not significant, the values of proline content for both crop increase significantly with electrical conductivity. It was shown that the aeration stress can result in more considerable and rapid physiological responses, in comparison with salinity stress. There is a strong correlation between wheat and bean chlorophyll content index and potassium concentration under salinity and aeration stresses.

Typical entanglement

NASA Astrophysics Data System (ADS)

Deelan Cunden, Fabio; Facchi, Paolo; Florio, Giuseppe; Pascazio, Saverio

2013-05-01

Let a pure state | ψ> be chosen randomly in an NM-dimensional Hilbert space, and consider the reduced density matrix ρ A of an N-dimensional subsystem. The bipartite entanglement properties of | ψ> are encoded in the spectrum of ρ A . By means of a saddle point method and using a "Coulomb gas" model for the eigenvalues, we obtain the typical spectrum of reduced density matrices. We consider the cases of an unbiased ensemble of pure states and of a fixed value of the purity. We finally obtain the eigenvalue distribution by using a statistical mechanics approach based on the introduction of a partition function.

Effects of nitrogenous substituent groups on the benzene dication

NASA Astrophysics Data System (ADS)

Forgy, C. C.; Schlimgen, A. W.; Mazziotti, D. A.

2018-05-01

The benzene dication possesses a pentagonal-pyramidal structure with a hexacoordinated carbon. In contrast, halogenated benzene dications retain a similar structure to their parent molecules. In this work, we report on theoretical studies of the structures of the dications of benzene with nitrogenous substituents. We find that the nitrobenzene dication favours a near ideal pentagonal-pyramidal structure, while the aniline dication favours a flat, hexagonal structure. Reduced-density-matrices methods give predictions in agreement with available ab initio calculations and experiment. These results are also compared with those from the Hartree-Fock method and density functional theory.

Blends of HDPE wastes: study of the properties.

PubMed

Sánchez-Soto, M; Rossa, A; Sánchez, A J; Gámez-Pérez, J

2008-12-01

In this work we have analysed the properties of blends of recycled high-density polyethylene (HDPE) filled with talc. We have used two kinds of polymer matrices. The first one came entirely from ground injection moulded parts whereas the second was bimodal, incorporating 80% of the previous HDPE and 20% of recycled HDPE coming from bottles. We have also used two kinds of commercial talc characterized by a medium particle size of 2 microm and 10 microm, respectively. The amount of talc added to both matrices weighed of 10% and 20%. With regards to the mechanical properties of the analysed composites, greater values of Young's modulus and break stresses were found using a smaller particle size and higher talc content. On the other hand, the combination of the two HDPEs with very different viscosities produced a notable increase in the strain at break and in the absorbed energy; both measured at high and low strain rates. Despite the differences in viscosities between the two HDPEs, we did not observe separation of phases during either the processing or testing. Under impact loading, the higher energy absorption in the composites was observed when the finest talc grade with a 10% content weight was added to the bimodal matrix.

On Fluctuations of Eigenvalues of Random Band Matrices

NASA Astrophysics Data System (ADS)

Shcherbina, M.

2015-10-01

We consider the fluctuations of linear eigenvalue statistics of random band matrices whose entries have the form with i.i.d. possessing the th moment, where the function u has a finite support , so that M has only nonzero diagonals. The parameter b (called the bandwidth) is assumed to grow with n in a way such that . Without any additional assumptions on the growth of b we prove CLT for linear eigenvalue statistics for a rather wide class of test functions. Thus we improve and generalize the results of the previous papers (Jana et al., arXiv:1412.2445; Li et al. Random Matrices 2:04, 2013), where CLT was proven under the assumption . Moreover, we develop a method which allows to prove automatically the CLT for linear eigenvalue statistics of the smooth test functions for almost all classical models of random matrix theory: deformed Wigner and sample covariance matrices, sparse matrices, diluted random matrices, matrices with heavy tales etc.

Component Identification and Item Difficulty of Raven's Matrices Items.

ERIC Educational Resources Information Center

Green, Kathy E.; Kluever, Raymond C.

Item components that might contribute to the difficulty of items on the Raven Colored Progressive Matrices (CPM) and the Standard Progressive Matrices (SPM) were studied. Subjects providing responses to CPM items were 269 children aged 2 years 9 months to 11 years 8 months, most of whom were referred for testing as potentially gifted. A second…

Density Large Deviations for Multidimensional Stochastic Hyperbolic Conservation Laws

NASA Astrophysics Data System (ADS)

Barré, J.; Bernardin, C.; Chetrite, R.

2018-02-01

We investigate the density large deviation function for a multidimensional conservation law in the vanishing viscosity limit, when the probability concentrates on weak solutions of a hyperbolic conservation law. When the mobility and diffusivity matrices are proportional, i.e. an Einstein-like relation is satisfied, the problem has been solved in Bellettini and Mariani (Bull Greek Math Soc 57:31-45, 2010). When this proportionality does not hold, we compute explicitly the large deviation function for a step-like density profile, and we show that the associated optimal current has a non trivial structure. We also derive a lower bound for the large deviation function, valid for a more general weak solution, and leave the general large deviation function upper bound as a conjecture.

Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

NASA Astrophysics Data System (ADS)

Vanfleteren, Diederik; Van Neck, Dimitri; Bultinck, Patrick; Ayers, Paul W.; Waroquier, Michel

2010-12-01

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the electron density) is extended to atomic weight matrices. These are constructed to be orthogonal projection operators on atomic subspaces, which has significant advantages in the interpretation of the bond contributions. In close analogy to the iterative Hirshfeld procedure, self-consistency is built in at the level of atomic charges and occupancies. The method is applied to a test set of about 67 molecules, representing various types of chemical binding. A close correlation is observed between the atomic charges and the Hirshfeld-I atomic charges.

Entanglement and magnetism in high-spin graphene nanodisks

NASA Astrophysics Data System (ADS)

Hagymási, I.; Legeza, Ö.

2018-01-01

We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional theory with local density approximation or Hartree-Fock methods cannot handle the strong quantum fluctuations. Applying the unbiased density-matrix renormalization group algorithm we calculate the magnetization and entanglement patterns with high accuracy for different interaction strengths and compare them to the mean-field results. With the help of quantum information analysis and subsystem density matrices we reveal that the edges are strongly entangled with each other. We also address the effect of electron and hole doping and demonstrate that the magnetic properties of triangular nanoflakes can be controlled by an electric field, which reveals features of flat-band ferromagnetism. This may open up new avenues in graphene based spintronics.

The Frequency Detuning Correction and the Asymmetry of Line Shapes: The Far Wings of H2O-H2O

NASA Technical Reports Server (NTRS)

Ma, Q.; Tipping, R. H.; Hansen, James E. (Technical Monitor)

2002-01-01

A far-wing line shape theory which satisfies the detailed balance principle is applied to the H2O-H2O system. Within this formalism, two line shapes are introduced, corresponding to band-averages over the positive and negative resonance lines, respectively. Using the coordinate representation, the two line shapes can be obtained by evaluating 11-dimensional integrations whose integrands are a product of two factors. One depends on the interaction between the two molecules and is easy to evaluate. The other contains the density matrix of the system and is expressed as a product of two 3-dimensional distributions associated with the density matrices of the absorber and the perturber molecule, respectively. If most of the populated states are included in the averaging process, to obtain these distributions requires extensive computer CPU time, but only have to be computed once for a given temperature. The 11-dimensional integrations are evaluated using the Monte Carlo method, and in order to reduce the variance, the integration variables are chosen such that the sensitivity of the integrands on them is clearly distinguished.

The multifacet graphically contracted function method. I. Formulation and implementation

NASA Astrophysics Data System (ADS)

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R.

2014-08-01

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N2n4) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

The multifacet graphically contracted function method. I. Formulation and implementation.

PubMed

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N(2)n(4)) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

Highly ordered molecular rotor matrix on a nanopatterned template: titanyl phthalocyanine molecules on FeO/Pt(111).

PubMed

Lu, Shuangzan; Huang, Min; Qin, Zhihui; Yu, Yinghui; Guo, Qinmin; Cao, Gengyu

2018-08-03

Molecular rotors, motors and gears play important roles in artificial molecular machines, in which rotor and motor matrices are highly desirable for large-scale bottom-up fabrication of molecular machines. Here we demonstrate the fabrication of a highly ordered molecular rotor matrix by depositing nonplanar dipolar titanyl phthalocyanine (TiOPc, C 32 H 16 N 8 OTi) molecules on a Moiré patterned dipolar FeO/Pt(111) substrate. TiOPc molecules with O atoms pointing outwards from the substrate (upward) or towards the substrate (downward) are alternatively adsorbed on the fcc sites by strong lateral confinement. The adsorbed molecules, i.e. two kinds of molecular rotors, show different scanning tunneling microscopy images, thermal stabilities and rotational characteristics. Density functional theory calculations clarify that TiOPc molecules anchoring upwards with high adsorption energies correspond to low-rotational-rate rotors, while those anchoring downwards with low adsorption energies correspond to high-rotational-rate rotors. A robust rotor matrix fully occupied by low-rate rotors is fabricated by depositing molecules on the substrate at elevated temperature. Such a paradigm opens up a promising route to fabricate functional molecular rotor matrices, driven motor matrices and even gear groups on solid substrates.

Micro-Nanostructures of Cellulose-Collagen for Critical Sized Bone Defect Healing.

PubMed

Aravamudhan, Aja; Ramos, Daisy M; Nip, Jonathan; Kalajzic, Ivo; Kumbar, Sangamesh G

2018-02-01

Bone tissue engineering strategies utilize biodegradable polymeric matrices alone or in combination with cells and factors to provide mechanical support to bone, while promoting cell proliferation, differentiation, and tissue ingrowth. The performance of mechanically competent, micro-nanostructured polymeric matrices, in combination with bone marrow stromal cells (BMSCs), is evaluated in a critical sized bone defect. Cellulose acetate (CA) is used to fabricate a porous microstructured matrix. Type I collagen is then allowed to self-assemble on these microstructures to create a natural polymer-based, micro-nanostructured matrix (CAc). Poly (lactic-co-glycolic acid) matrices with identical microstructures serve as controls. Significantly higher number of implanted host cells are distributed in the natural polymer based micro-nanostructures with greater bone density and more uniform cell distribution. Additionally, a twofold increase in collagen content is observed with natural polymer based scaffolds. This study establishes the benefits of natural polymer derived micro-nanostructures in combination with donor derived BMSCs to repair and regenerate critical sized bone defects. Natural polymer based materials with mechanically competent micro-nanostructures may serve as an alternative material platform for bone regeneration. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A new phase of disordered phonons modelled by random matrices

NASA Astrophysics Data System (ADS)

Schmittner, Sebastian; Zirnbauer, Martin

2015-03-01

Starting from the clean harmonic crystal and not invoking two-level systems, we propose a model for phonons in a disordered solid. In this model the strength of mass and spring constant disorder can be increased separately. Both types of disorder are modelled by random matrices that couple the degrees of freedom locally. Treated in coherent potential approximation (CPA), the speed of sound decreases with increasing disorder until it reaches zero at finite disorder strength. There, a critical transition to a strong disorder phase occurs. In this novel phase, we find the density of states at zero energy in three dimensions to be finite, leading to a linear temperature dependence of the heat capacity, as observed experimentally for vitreous systems. For any disorder strength, our model is stable, i.e. masses and spring constants are positive, and there are no runaway dynamics. This is ensured by using appropriate probability distributions, inspired by Wishart ensembles, for the random matrices. The CPA self-consistency equations are derived in a very accessible way using planar diagrams. The talk focuses on the model and the results. The first author acknowledges financial support by the Deutsche Telekom Stiftung.

Quantum Matching Theory (with new complexity-theoretic, combinatorial and topical insights on the nature of the quantum entanglement)

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

Gurvits, L.

2002-01-01

Classical matching theory can be defined in terms of matrices with nonnegative entries. The notion of Positive operator, central in Quantum Theory, is a natural generalization of matrices with non-negative entries. Based on this point of view, we introduce a definition of perfect Quantum (operator) matching. We show that the new notion inherits many 'classical' properties, but not all of them. This new notion goes somewhere beyound matroids. For separable bipartite quantum states this new notion coinsides with the full rank property of the intersection of two corresponding geometric matroids. In the classical situation, permanents are naturally associated with perfectsmore » matchings. We introduce an analog of permanents for positive operators, called Quantum Permanent and show how this generalization of the permanent is related to the Quantum Entanglement. Besides many other things, Quantum Permanents provide new rational inequalities necessary for the separability of bipartite quantum states. Using Quantum Permanents, we give deterministic poly-time algorithm to solve Hidden Matroids Intersection Problem and indicate some 'classical' complexity difficulties associated with the Quantum Entanglement. Finally, we prove that the weak membership problem for the convex set of separable bipartite density matrices is NP-HARD.« less

Phytosterols and their extraction from various plant matrices using supercritical carbon dioxide: a review.

PubMed

Uddin, Md Salim; Sarker, Md Zaidul Islam; Ferdosh, Sahena; Akanda, Md Jahurul Haque; Easmin, Mst Sabina; Bt Shamsudin, Siti Hadijah; Bin Yunus, Kamaruzzaman

2015-05-01

Phytosterols provide important health benefits: in particular, the lowering of cholesterol. From environmental and commercial points of view, the most appropriate technique has been searched for extracting phytosterols from plant matrices. As a green technology, supercritical fluid extraction (SFE) using carbon dioxide (CO2) is widely used to extract bioactive compounds from different plant matrices. Several studies have been performed to extract phytosterols using supercritical CO2 (SC-CO2) and this technology has clearly offered potential advantages over conventional extraction methods. However, the efficiency of SFE technology fully relies on the processing parameters, chemistry of interest compounds, nature of the plant matrices and expertise of handling. This review covers SFE technology with particular reference to phytosterol extraction using SC-CO2. Moreover, the chemistry of phytosterols, properties of supercritical fluids (SFs) and the applied experimental designs have been discussed for better understanding of phytosterol solubility in SC-CO2. © 2014 Society of Chemical Industry.

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

Zhang, Junsong; Hao, Shijie; Yu, Cun

The deformation behavior and load transfer of a dual-phase composite composed of martensite NiTi embedded in brittle Ti{sub 2}Ni matrices were investigated by using in situ synchrotron x-ray diffraction during compression. The composite exhibits a stage-wise deformation feature and a double-yielding phenomenon, which were caused by the interaction between Ti{sub 2}Ni and NiTi with alternative microscopic deformation mechanism. No load transfer occurs from the soft NiTi dendrites to the hard Ti{sub 2}Ni matrices during the pseudoplastic deformation (detwinning) of NiTi, which is significantly different from that previously reported in bulk metallic glasses matrices composites.

Construction of general colored R matrices for the Yang-Baxter equation and q-boson realization of quantum algebra SL[sub q](2) when q is a root of unity

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

Ge, M.L.; Sun, C.P.; Xue, K.

1992-10-20

In this paper, through a general q-boson realization of quantum algebra sl[sub q](2) and its universal R matrix an operator R matrix with many parameters is obtained in terms of q-boson operators. Building finite-dimensional representations of q-boson algebra, the authors construct various colored R matrices associated with nongeneric representations of sl[sub q](2) with dimension-independent parameters. The nonstandard R matrices obtained by Lee-Couture and Murakami are their special examples.

The effect of pH and ionic strength of dissolution media on in-vitro release of two model drugs of different solubilities from HPMC matrices.

PubMed

Asare-Addo, Kofi; Conway, Barbara R; Larhrib, Hassan; Levina, Marina; Rajabi-Siahboomi, Ali R; Tetteh, John; Boateng, Joshua; Nokhodchi, Ali

2013-11-01

The evaluation of the effects of different media ionic strengths and pH on the release of hydrochlorothiazide, a poorly soluble drug, and diltiazem hydrochloride, a cationic and soluble drug, from a gel forming hydrophilic polymeric matrix was the objective of this study. The drug to polymer ratio of formulated tablets was 4:1. Hydrochlorothiazide or diltiazem HCl extended release (ER) matrices containing hypromellose (hydroxypropyl methylcellulose (HPMC)) were evaluated in media with a pH range of 1.2-7.5, using an automated USP type III, Bio-Dis dissolution apparatus. The ionic strength of the media was varied over a range of 0-0.4M to simulate the gastrointestinal fed and fasted states and various physiological pH conditions. Sodium chloride was used for ionic regulation due to its ability to salt out polymers in the midrange of the lyotropic series. The results showed that the ionic strength had a profound effect on the drug release from the diltiazem HCl K100LV matrices. The K4M, K15M and K100M tablets however withstood the effects of media ionic strength and showed a decrease in drug release to occur with an increase in ionic strength. For example, drug release after the 1h mark for the K100M matrices in water was 36%. Drug release in pH 1.2 after 1h was 30%. An increase of the pH 1.2 ionic strength to 0.4M saw a reduction of drug release to 26%. This was the general trend for the K4M and K15M matrices as well. The similarity factor f2 was calculated using drug release in water as a reference. Despite similarity occurring for all the diltiazem HCl matrices in the pH 1.2 media (f2=64-72), increases of ionic strength at 0.2M and 0.4M brought about dissimilarity. The hydrochlorothiazide tablet matrices showed similarity at all the ionic strength tested for all polymers (f2=56-81). The values of f2 however reduced with increasing ionic strengths. DSC hydration results explained the hydrochlorothiazide release from their HPMC matrices. There was an increase in bound water as ionic strengths increased. Texture analysis was employed to determine the gel strength and also to explain the drug release for the diltiazem hydrochloride. This methodology can be used as a valuable tool for predicting potential ionic effects related to in vivo fed and fasted states on drug release from hydrophilic ER matrices. Copyright © 2013 Elsevier B.V. All rights reserved.

A comparison of SuperLU solvers on the intel MIC architecture

NASA Astrophysics Data System (ADS)

Tuncel, Mehmet; Duran, Ahmet; Celebi, M. Serdar; Akaydin, Bora; Topkaya, Figen O.

2016-10-01

In many science and engineering applications, problems may result in solving a sparse linear system AX=B. For example, SuperLU_MCDT, a linear solver, was used for the large penta-diagonal matrices for 2D problems and hepta-diagonal matrices for 3D problems, coming from the incompressible blood flow simulation (see [1]). It is important to test the status and potential improvements of state-of-the-art solvers on new technologies. In this work, sequential, multithreaded and distributed versions of SuperLU solvers (see [2]) are examined on the Intel Xeon Phi coprocessors using offload programming model at the EURORA cluster of CINECA in Italy. We consider a portfolio of test matrices containing patterned matrices from UFMM ([3]) and randomly located matrices. This architecture can benefit from high parallelism and large vectors. We find that the sequential SuperLU benefited up to 45 % performance improvement from the offload programming depending on the sparse matrix type and the size of transferred and processed data.

The biofilm matrix polysaccharides cellulose and alginate both protect Pseudomonas putida mt-2 against reactive oxygen species generated under matric stress and copper exposure.

PubMed

Svenningsen, Nanna B; Martínez-García, Esteban; Nicolaisen, Mette H; de Lorenzo, Victor; Nybroe, Ole

2018-06-01

In natural environments most bacteria live in biofilms embedded in complex matrices of extracellular polymeric substances (EPS). This lifestyle is known to increase protection against environmental stress. Pseudomonas putida mt-2 harbours genes for the production of at least four different EPS polysaccharides, including alginate and cellulose. Little is known about the functional properties of cellulose, while alginate attenuates the accumulation of reactive oxygen species (ROS) caused by matric stress. By using mutants that are deficient in either alginate or cellulose production we show that even cellulose attenuates the accumulation of matric stress-induced ROS for cells in biofilms. Further, both cellulose and alginate attenuate ROS generated through exposure to copper. Interestingly, the two EPS polysaccharides protect cells in both liquid culture and in biofilms against ROS caused by matric stress, indicating that cellulose and alginate do not need to be produced as an integral part of the biofilm lifestyle to provide tolerance towards environmental stressors.

A Mobile Automated Tomographic Gamma Scanning System - 13231

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

Kirkpatrick, J.M.; LeBlanc, P.J.; Nakazawa, D.

2013-07-01

Canberra Industries have recently designed and built a new automated Tomographic Gamma Scanning (TGS) system for mobile deployment. The TGS technique combines high-resolution gamma spectroscopy with low spatial resolution 3-dimensional image reconstruction to provide increased accuracy over traditional approaches for the assay of non-uniform source distributions in low-to medium-density, non-heterogeneous matrices. Originally pioneered by R. Estep at Los Alamos National Laboratory (LANL), the TGS method has been further developed and commercialized by Canberra Industries in recent years. The present system advances the state of the art on several fronts: it is designed to be housed in a standard cargo transportmore » container for ease of transport, allowing waste characterization at multiple facilities under the purview of a single operator. Conveyor feed, drum rotator, and detector and collimator positioning mechanisms operated by programmable logic control (PLC) allow automated batch mode operation. The variable geometry settings can accommodate a wide range of waste packaging, including but not limited to standard 220 liter drums, 380 liter overpack drums, and smaller 20 liter cans. A 20 mCi Eu-152 transmission source provides attenuation corrections for drum matrices up to 1 g/cm{sup 3} in TGS mode; the system can be operated in Segmented Gamma Scanning (SGS) mode to measure higher density drums. To support TGS assays at higher densities, the source shield is sufficient to house an alternate Co-60 transmission source of higher activity, up to 250 mCi. An automated shutter and attenuator assembly is provided for operating the system with a dual intensity transmission source. The system's 1500 kg capacity rotator turntable can handle heavy containers such as concrete lined 380 liter overpack drums. Finally, data acquisition utilizes Canberra's Broad Energy Germanium (BEGE) detector and Lynx MCA, with 32 k channels, providing better than 0.1 keV/channel resolution to support both isotopic analysis with the MGA/MGAU software and a wide 3 MeV dynamic range. The calibration and verification of the system is discussed, and quantitative results are presented for a variety of drum types and matrices. (authors)« less

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.

PubMed

Holguín-Gallego, Fernando José; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Francisco, Evelio; Pendás, Ángel Martín; Rocha-Rinza, Tomás

2016-07-15

The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction analyses which has yielded valuable insights about different phenomena in physical chemistry. Most of the IQA applications have relied upon approximations, which do not include either dynamical correlation (DC) such as Hartree-Fock (HF) or external DC like CASSCF theory. Recently, DC was included in the IQA method by means of HF/Coupled-Cluster (CC) transition densities (Chávez-Calvillo et al., Comput. Theory Chem. 2015, 1053, 90). Despite the potential utility of this approach, it has a few drawbacks, for example, it is not consistent with the calculation of CC properties different from the total electronic energy. To improve this situation, we have implemented the IQA energy partition based on CC Lagrangian one- and two-electron orbital density matrices. The development presented in this article is tested and illustrated with the H2 , LiH, H2 O, H2 S, N2 , and CO molecules for which the IQA results obtained under the consideration of (i) the CC Lagrangian, (ii) HF/CC transition densities, and (iii) HF are critically analyzed and compared. Additionally, the effect of the DC in the different components of the electronic energy in the formation of the T-shaped (H2 )2 van der Waals cluster and the bimolecular nucleophilic substitution between F(-) and CH3 F is examined. We anticipate that the approach put forward in this article will provide new understandings on subjects in physical chemistry wherein DC plays a crucial role like molecular interactions along with chemical bonding and reactivity. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Greensilica® vectors for smart textiles.

PubMed

Matos, Joana C; Avelar, Inês; Martins, M Bárbara F; Gonçalves, M Clara

2017-01-20

The present work aims developing a versatile Greensilica ® vector/carrier, able to bind to a wide range of textile matrices of carbohydrate polymers and susceptible of being loaded with chemicals/drugs/therapeutic molecules, to create a green tailor-made (multi)functional high-tech textile. A green, eco-friendly, ammonia-free, easily scalable, time-saving sol-gel process was established for the production of those silica-based colloidal particles (SiO 2 , amine-SiO 2 , diamine-SiO 2 , and epoxy-SiO 2 ). Two different textile matrices (cotton, polyester) were functionalized, through the impregnation of Greensilica® particles. The impregnation was performed with and without cure. Diamine-SiO 2 colloidal particles exhibited the higher bonding efficiency in cured textile matrices (both cotton and polyester), while with no cure the best adherence to cotton and polyester textile matrices was achieved with diamine-SiO 2 and amine-SiO 2 , respectively. Use once and throw away and continued use applications were envisaged and screened through washing tests. The efficiency of the textiles impregnation was confirmed by SEM, and quantified by ICP. Copyright © 2016 Elsevier Ltd. All rights reserved.

Electron-spin-resonance studies of 12CH3F + , 13CH3F + , and 12CH2DF + in neon matrices at 4 K: Comparison with theoretical calculations

NASA Astrophysics Data System (ADS)

Knight, Lon B., Jr.; Gregory, Brian W.; Hill, Devon W.; Arrington, C. A.; Momose, Takamasa; Shida, Tadamasa

1991-01-01

Various isotopic forms of the methyl fluoride cation 12CH3F+, 13CH3F+, and 12CH2DF+ have been generated by photoionization at 16.8 eV and separately by electron bombardment at 50 eV. The first electron-spin-resonance (ESR) results are reported for this radical cation which was isolated in neon matrices at 4 K. The measured A tensors or nuclear hyperfine parameters were compared with the results obtained from various computational approaches. Surprising observations were the large amounts of spin density on the methyl group, especially the hydrogen atoms, and the extreme differences in the deuterated spectra compared to the nondeuterated case. The presence of a single D atom apparently acts to prevent dynamic Jahn-Teller averaging which makes the methyl hydrogens equivalent on the ESR time scale. Such a dramatic Jahn-Teller effect has been previously observed for the similar methane cations CH+4 and CH2D+2. The magnetic parameters for CH2DF+ in neon at 4 K are gX=2.0032(5), gY=2.0106(8), and gZ=2.0120(5); for H: AX = 483(1), AY=476(1), and AZ=483(1) MHz; for D: ‖AX‖=5.0(3), ‖AY‖<3, and ‖AZ‖=7.1(3) MHz; for 19F : AX=965(1), AY=-130(2), and AZ=-166(1) MHz. For CH3F+, the g tensor and 19F A tensor were similar to those above but the H atoms were equivalent with values of AX=317(1), AY=323(2), and AZ=312 MHz.

Stress evolution of Ge nanocrystals in dielectric matrices.

PubMed

Bahariqushchi, Rahim; Raciti, Rosario; Kasapoğlu, Ahmet Emre; Gür, Emre; Sezen, Meltem; Kalay, Eren; Mirabella, Salvatore; Aydinli, A

2018-05-04

Germanium nanocrystals (Ge NCs) embedded in single and multilayer silicon oxide and silicon nitride matrices have been synthesized using plasma enhanced chemical vapor deposition followed by conventional furnace annealing or rapid thermal processing in N 2 ambient. Compositions of the films were determined by Rutherford backscattering spectrometry and x-ray photoelectron spectroscopy. The formation of NCs under suitable process conditions was observed with high resolution transmission electron microscope micrographs and Raman spectroscopy. Stress measurements were done using Raman shifts of the Ge optical phonon line at 300.7 cm -1 . The effect of the embedding matrix and annealing methods on Ge NC formation were investigated. In addition to Ge NCs in single layer samples, the stress on Ge NCs in multilayer samples was also analyzed. Multilayers of Ge NCs in a silicon nitride matrix separated by dielectric buffer layers to control the size and density of NCs were fabricated. Multilayers consisted of SiN y :Ge ultrathin films sandwiched between either SiO 2 or Si 3 N 4 by the proper choice of buffer material. We demonstrated that it is possible to tune the stress state of Ge NCs from compressive to tensile, a desirable property for optoelectronic applications. We also observed that there is a correlation between the stress and the crystallization threshold in which the compressive stress enhances the crystallization, while the tensile stress suppresses the process.

Stress evolution of Ge nanocrystals in dielectric matrices

NASA Astrophysics Data System (ADS)

Bahariqushchi, Rahim; Raciti, Rosario; Emre Kasapoğlu, Ahmet; Gür, Emre; Sezen, Meltem; Kalay, Eren; Mirabella, Salvatore; Aydinli, A.

2018-05-01

Germanium nanocrystals (Ge NCs) embedded in single and multilayer silicon oxide and silicon nitride matrices have been synthesized using plasma enhanced chemical vapor deposition followed by conventional furnace annealing or rapid thermal processing in N2 ambient. Compositions of the films were determined by Rutherford backscattering spectrometry and x-ray photoelectron spectroscopy. The formation of NCs under suitable process conditions was observed with high resolution transmission electron microscope micrographs and Raman spectroscopy. Stress measurements were done using Raman shifts of the Ge optical phonon line at 300.7 cm-1. The effect of the embedding matrix and annealing methods on Ge NC formation were investigated. In addition to Ge NCs in single layer samples, the stress on Ge NCs in multilayer samples was also analyzed. Multilayers of Ge NCs in a silicon nitride matrix separated by dielectric buffer layers to control the size and density of NCs were fabricated. Multilayers consisted of SiN y :Ge ultrathin films sandwiched between either SiO2 or Si3N4 by the proper choice of buffer material. We demonstrated that it is possible to tune the stress state of Ge NCs from compressive to tensile, a desirable property for optoelectronic applications. We also observed that there is a correlation between the stress and the crystallization threshold in which the compressive stress enhances the crystallization, while the tensile stress suppresses the process.

Fast Algorithms for Structured Least Squares and Total Least Squares Problems

PubMed Central

Kalsi, Anoop; O’Leary, Dianne P.

2006-01-01

We consider the problem of solving least squares problems involving a matrix M of small displacement rank with respect to two matrices Z1 and Z2. We develop formulas for the generators of the matrix M HM in terms of the generators of M and show that the Cholesky factorization of the matrix M HM can be computed quickly if Z1 is close to unitary and Z2 is triangular and nilpotent. These conditions are satisfied for several classes of matrices, including Toeplitz, block Toeplitz, Hankel, and block Hankel, and for matrices whose blocks have such structure. Fast Cholesky factorization enables fast solution of least squares problems, total least squares problems, and regularized total least squares problems involving these classes of matrices. PMID:27274922

Fast Algorithms for Structured Least Squares and Total Least Squares Problems.

PubMed

Kalsi, Anoop; O'Leary, Dianne P

2006-01-01

We consider the problem of solving least squares problems involving a matrix M of small displacement rank with respect to two matrices Z 1 and Z 2. We develop formulas for the generators of the matrix M (H) M in terms of the generators of M and show that the Cholesky factorization of the matrix M (H) M can be computed quickly if Z 1 is close to unitary and Z 2 is triangular and nilpotent. These conditions are satisfied for several classes of matrices, including Toeplitz, block Toeplitz, Hankel, and block Hankel, and for matrices whose blocks have such structure. Fast Cholesky factorization enables fast solution of least squares problems, total least squares problems, and regularized total least squares problems involving these classes of matrices.

GPU-Accelerated Large-Scale Electronic Structure Theory on Titan with a First-Principles All-Electron Code

NASA Astrophysics Data System (ADS)

Huhn, William Paul; Lange, Björn; Yu, Victor; Blum, Volker; Lee, Seyong; Yoon, Mina

Density-functional theory has been well established as the dominant quantum-mechanical computational method in the materials community. Large accurate simulations become very challenging on small to mid-scale computers and require high-performance compute platforms to succeed. GPU acceleration is one promising approach. In this talk, we present a first implementation of all-electron density-functional theory in the FHI-aims code for massively parallel GPU-based platforms. Special attention is paid to the update of the density and to the integration of the Hamiltonian and overlap matrices, realized in a domain decomposition scheme on non-uniform grids. The initial implementation scales well across nodes on ORNL's Titan Cray XK7 supercomputer (8 to 64 nodes, 16 MPI ranks/node) and shows an overall speed up in runtime due to utilization of the K20X Tesla GPUs on each Titan node of 1.4x, with the charge density update showing a speed up of 2x. Further acceleration opportunities will be discussed. Work supported by the LDRD Program of ORNL managed by UT-Battle, LLC, for the U.S. DOE and by the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725.

Heat transfer and fluid flow analysis of self-healing in metallic materials

NASA Astrophysics Data System (ADS)

Martínez Lucci, J.; Amano, R. S.; Rohatgi, P. K.

2017-03-01

This paper explores imparting self-healing characteristics to metal matrices similar to what are observed in biological systems and are being developed for polymeric materials. To impart self-healing properties to metal matrices, a liquid healing method was investigated; the met hod consists of a container filled with low melting alloy acting as a healing agent, embedded into a high melting metal matrix. When the matrix is cracked; self-healing is achieved by melting the healing agent allowing the liquid metal to flow into the crack. Upon cooling, solidification of the healing agent occurs and seals the crack. The objective of this research is to investigate the fluid flow and heat transfer to impart self-healing property to metal matrices. In this study, a dimensionless healing factor, which may help predict the possibility of healing is proposed. The healing factor is defined as the ratio of the viscous forces and the contact area of liquid metal and solid which prevent flow, and volume expansion, density, and velocity of the liquid metal, gravity, crack size and orientation which promote flow. The factor incorporates the parameters that control self-healing mechanism. It was observed that for lower values of the healing factor, the liquid flows, and for higher values of healing factor, the liquid remains in the container and healing does not occur. To validate and identify the critical range of the healing factor, experiments and simulations were performed for selected combinations of healing agents and metal matrices. The simulations were performed for three-dimensional models and a commercial software 3D Ansys-Fluent was used. Three experimental methods of synthesis of self-healing composites were used. The first method consisted of creating a hole in the matrices, and liquid healing agent was poured into the hole. The second method consisted of micro tubes containing the healing agent, and the third method consisted of incorporating micro balloons containing the healing agent in the matrix. The observed critical range of the healing factor is between 407 and 495; only for healing factor values below 407 healing was observed in the matrices.

Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

NASA Astrophysics Data System (ADS)

Vanfleteren, Diederik; Van Neck, Dimitri; Bultinck, Patrick; Ayers, Paul W.; Waroquier, Michel

2012-01-01

A previously introduced partitioning of the molecular one-electron density matrix over atoms and bonds [D. Vanfleteren et al., J. Chem. Phys. 133, 231103 (2010)] is investigated in detail. Orthogonal projection operators are used to define atomic subspaces, as in Natural Population Analysis. The orthogonal projection operators are constructed with a recursive scheme. These operators are chemically relevant and obey a stockholder principle, familiar from the Hirshfeld-I partitioning of the electron density. The stockholder principle is extended to density matrices, where the orthogonal projectors are considered to be atomic fractions of the summed contributions. All calculations are performed as matrix manipulations in one-electron Hilbert space. Mathematical proofs and numerical evidence concerning this recursive scheme are provided in the present paper. The advantages associated with the use of these stockholder projection operators are examined with respect to covalent bond orders, bond polarization, and transferability.

The difference between two random mixed quantum states: exact and asymptotic spectral analysis

NASA Astrophysics Data System (ADS)

Mejía, José; Zapata, Camilo; Botero, Alonso

2017-01-01

We investigate the spectral statistics of the difference of two density matrices, each of which is independently obtained by partially tracing a random bipartite pure quantum state. We first show how a closed-form expression for the exact joint eigenvalue probability density function for arbitrary dimensions can be obtained from the joint probability density function of the diagonal elements of the difference matrix, which is straightforward to compute. Subsequently, we use standard results from free probability theory to derive a relatively simple analytic expression for the asymptotic eigenvalue density (AED) of the difference matrix ensemble, and using Carlson’s theorem, we obtain an expression for its absolute moments. These results allow us to quantify the typical asymptotic distance between the two random mixed states using various distance measures; in particular, we obtain the almost sure asymptotic behavior of the operator norm distance and the trace distance.

LANDSAT-D data format control book. Volume 6, appendix A: Partially processed thematic mapper High Density Tape (HDT-AT)

NASA Technical Reports Server (NTRS)

Jai, A.

1982-01-01

One of the outputs of the data management system being developed to provide a variety of standard image products from the thematic mapper and the multispectral band scanners on LANDSAT 4, is the partially processed TM data (radiometric corrections applied and geometric correction matrices for two projections appended) which is recorded on a 28-track high density tape. Specifications are presented for the format of the recorded data as well as for the time code and the major and minor frames of the tape. Major frame types, formats, and field definitions are included.

Open-cell glass crystalline porous material

DOEpatents

Anshits, Alexander G.; Sharonova, Olga M.; Vereshchagina, Tatiana A.; Zykova, Irina D.; Revenko, Yurii A.; Tretyakov, Alexander A.; Aloy, Albert S.; Lubtsev, Rem I.; Knecht, Dieter A.; Tranter, Troy J.; Macheret, Yevgeny

2002-01-01

An open-cell glass crystalline porous material made from hollow microspheres which are cenospheres obtained from fly ash, having an open-cell porosity of up to 90 vol. % is produced. The cenospheres are separated into fractions based on one or more of grain size, density, magnetic or non-magnetic, and perforated or non-perforated. Selected fractions are molded and agglomerated by sintering with a binder at a temperature below the softening temperature, or without a binder at a temperature about, or above, the softening temperature but below the temperature of liquidity. The porous material produced has an apparent density of 0.3-0.6 g/cm.sup.3, a compressive strength in the range of 1.2-3.5 MPa, and two types of openings: through-flow wall pores in the cenospheres of 0.1-30 micrometers, and interglobular voids between the cenospheres of 20-100 micrometers. The porous material of the invention has properties useful as porous matrices for immobilization of liquid radioactive waste, heat-resistant traps and filters, supports for catalysts, adsorbents and ion-exchangers.

Open-cell glass crystalline porous material

DOEpatents

Anshits, Alexander G.; Sharonova, Olga M.; Vereshchagina, Tatiana A.; Zykova, Irina D.; Revenko, Yurii A.; Tretyakov, Alexander A.; Aloy, Albert S.; Lubtsev, Rem I.; Knecht, Dieter A.; Tranter, Troy J.; Macheret, Yevgeny

2003-12-23

An open-cell glass crystalline porous material made from hollow microspheres which are cenospheres obtained from fly ash, having an open-cell porosity of up to 90 vol. % is produced. The cenospheres are separated into fractions based on one or more of grain size, density, magnetic or non-magnetic, and perforated or non-perforated. Selected fractions are molded and agglomerated by sintering with a binder at a temperature below the softening temperature, or without a binder at a temperature about, or above, the softening temperature but below the temperature of liquidity. The porous material produced has an apparent density of 0.3-0.6 g/cm.sup.3, a compressive strength in the range of 1.2-3.5 MPa, and two types of openings: through-flow wall pores in the cenospheres of 0.1-30 micrometers, and interglobular voids between the cenospheres of 20-100 micrometers. The porous material of the invention has properties useful as porous matrices for immobilization of liquid radioactive waste, heat-resistant traps and filters, supports for catalysts, adsorbents and ion-exchangers.

Gas separation mechanism of CO 2 selective amidoxime-poly(1-trimethylsilyl-1-propyne) membranes

DOE PAGES

Feng, Hongbo; Hong, Tao; Mahurin, Shannon Mark; ...

2017-05-09

Polymeric membranes for CO 2 separation have drawn significant attention in academia and industry. We prepared amidoxime-functionalized poly(1-trimethylsilyl-1-propyne) (AO-PTMSP) membranes through hydrosilylation and post-polymerization modification. Compared to neat PTMSP membranes, the AO-PTMSP membranes showed significant enhancements in CO 2/N 2 gas separation performance (CO 2 permeability ~6000 Barrer; CO 2/N 2 selectivity 17). This systematic study provides clear guidelines on how to tune the CO 2-philicity within PTMSP matrices and the effects on gas selectivity. Key parameters for elucidating the gas transport mechanism were discussed based on CO 2 sorption measurements and fractional free volume estimates. The effect of themore » AO content on CO 2/N 2 selectivity was further examined by means of density functional theory calculations. Here, both experimental and theoretical data provide consistent results that conclusively show that CO 2/N 2 separation performance is enhanced by increased CO 2 polymer interactions.« less

Gas separation mechanism of CO 2 selective amidoxime-poly(1-trimethylsilyl-1-propyne) membranes

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

Feng, Hongbo; Hong, Tao; Mahurin, Shannon Mark

Polymeric membranes for CO 2 separation have drawn significant attention in academia and industry. We prepared amidoxime-functionalized poly(1-trimethylsilyl-1-propyne) (AO-PTMSP) membranes through hydrosilylation and post-polymerization modification. Compared to neat PTMSP membranes, the AO-PTMSP membranes showed significant enhancements in CO 2/N 2 gas separation performance (CO 2 permeability ~6000 Barrer; CO 2/N 2 selectivity 17). This systematic study provides clear guidelines on how to tune the CO 2-philicity within PTMSP matrices and the effects on gas selectivity. Key parameters for elucidating the gas transport mechanism were discussed based on CO 2 sorption measurements and fractional free volume estimates. The effect of themore » AO content on CO 2/N 2 selectivity was further examined by means of density functional theory calculations. Here, both experimental and theoretical data provide consistent results that conclusively show that CO 2/N 2 separation performance is enhanced by increased CO 2 polymer interactions.« less

Confinement of anomalous liquids in nanoporous matrices.

PubMed

Strekalova, Elena G; Luo, Jiayuan; Stanley, H Eugene; Franzese, Giancarlo; Buldyrev, Sergey V

2012-09-07

Using molecular dynamics simulations, we investigate the effects of different nanoconfinements on complex liquids-e.g., colloids or protein solutions-with density anomalies and a liquid-liquid phase transition (LLPT). In all the confinements, we find a strong depletion effect with a large increase in liquid density near the confining surface. If the nanoconfinement is modeled by an ordered matrix of nanoparticles, we find that the anomalies are preserved. On the contrary, if the confinement is modeled by a disordered matrix of nanoparticles, we find a drastically different phase diagram: the LLPT shifts to lower pressures and temperatures, and the anomalies become weaker, as the disorder increases. We find that the density heterogeneities induced by the disordered matrix are responsible for the weakening of the LLPT and the disappearance of the anomalies.

The electroluminescence mechanism of Er³⁺ in different silicon oxide and silicon nitride environments

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

Rebohle, L., E-mail: l.rebohle@hzdr.de; Wutzler, R.; Braun, M.

Rare earth doped metal-oxide-semiconductor (MOS) structures are of great interest for Si-based light emission. However, several physical limitations make it difficult to achieve the performance of light emitters based on compound semiconductors. To address this point, in this work the electroluminescence (EL) excitation and quenching mechanism of Er-implanted MOS structures with different designs of the dielectric stack are investigated. The devices usually consist of an injection layer made of SiO₂ and an Er-implanted layer made of SiO₂, Si-rich SiO₂, silicon nitride, or Si-rich silicon nitride. All structures implanted with Er show intense EL around 1540 nm with EL power efficienciesmore » in the order of 2 × 10⁻³ (for SiO₂:Er) or 2 × 10⁻⁴(all other matrices) for lower current densities. The EL is excited by the impact of hot electrons with an excitation cross section in the range of 0.5–1.5 × 10⁻¹⁵cm⁻². Whereas the fraction of potentially excitable Er ions in SiO₂ can reach values up to 50%, five times lower values were observed for other matrices. The decrease of the EL decay time for devices with Si-rich SiO₂ or Si nitride compared to SiO₂ as host matrix implies an increase of the number of defects adding additional non-radiative de-excitation paths for Er³⁺. For all investigated devices, EL quenching cross sections in the 10⁻²⁰ cm² range and charge-to-breakdown values in the range of 1–10 C cm⁻² were measured. For the present design with a SiO₂ acceleration layer, thickness reduction and the use of different host matrices did not improve the EL power efficiency or the operation lifetime, but strongly lowered the operation voltage needed to achieve intense EL.« less

Spectral analysis of finite-time correlation matrices near equilibrium phase transitions

NASA Astrophysics Data System (ADS)

Vinayak; Prosen, T.; Buča, B.; Seligman, T. H.

2014-10-01

We study spectral densities for systems on lattices, which, at a phase transition display, power-law spatial correlations. Constructing the spatial correlation matrix we prove that its eigenvalue density shows a power law that can be derived from the spatial correlations. In practice time series are short in the sense that they are either not stationary over long time intervals or not available over long time intervals. Also we usually do not have time series for all variables available. We shall make numerical simulations on a two-dimensional Ising model with the usual Metropolis algorithm as time evolution. Using all spins on a grid with periodic boundary conditions we find a power law, that is, for large grids, compatible with the analytic result. We still find a power law even if we choose a fairly small subset of grid points at random. The exponents of the power laws will be smaller under such circumstances. For very short time series leading to singular correlation matrices we use a recently developed technique to lift the degeneracy at zero in the spectrum and find a significant signature of critical behavior even in this case as compared to high temperature results which tend to those of random matrix models.

Mechanical and thermal properties of biocomposites from nonwoven industrial Fique fiber mats with Epoxy Resin and Linear Low Density Polyethylene

NASA Astrophysics Data System (ADS)

Hidalgo-Salazar, Miguel A.; Correa, Juan P.

2018-03-01

In this work Linear Low Density Polyethylene-nonwoven industrial Fique fiber mat (LLDPE-Fique) and Epoxy Resin-nonwoven industrial Fique fiber mat (EP-Fique) biocomposites were prepared using thermocompression and resin film infusion processes. Neat polymeric matrices and its biocomposites were tested following ASTM standards in order to evaluate tensile and flexural mechanical properties. Also, thermal behavior of these materials has been studied by differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). Tensile and flexural test revealed that nonwoven Fique reinforced composites exhibited higher modulus and strength but lower deformation capability as compared with LLDPE and EP neat matrices. TG thermograms showed that nonwoven Fique fibers incorporation has an effect on the thermal stability of the composites. On the other hand, Fique fibers did not change the crystallization and melting processes of the LLDPE matrix but restricts the motion of EP macromolecules chains thus increases the Tg of the EP-Fique composite. Finally, this work opens the possibility of considering non-woven Fique fibers as a reinforcement material with a high potential for the manufacture of biocomposites for automotive applications. In addition to the processing test specimens, it was also possible to manufacture a part of LLDPE-Fique, and one part of EP-Fique.

The feasibility and stability of large complex biological networks: a random matrix approach.

PubMed

Stone, Lewi

2018-05-29

In the 70's, Robert May demonstrated that complexity creates instability in generic models of ecological networks having random interaction matrices A. Similar random matrix models have since been applied in many disciplines. Central to assessing stability is the "circular law" since it describes the eigenvalue distribution for an important class of random matrices A. However, despite widespread adoption, the "circular law" does not apply for ecological systems in which density-dependence operates (i.e., where a species growth is determined by its density). Instead one needs to study the far more complicated eigenvalue distribution of the community matrix S = DA, where D is a diagonal matrix of population equilibrium values. Here we obtain this eigenvalue distribution. We show that if the random matrix A is locally stable, the community matrix S = DA will also be locally stable, providing the system is feasible (i.e., all species have positive equilibria D > 0). This helps explain why, unusually, nearly all feasible systems studied here are locally stable. Large complex systems may thus be even more fragile than May predicted, given the difficulty of assembling a feasible system. It was also found that the degree of stability, or resilience of a system, depended on the minimum equilibrium population.

Distillation of secret-key from a class of compound memoryless quantum sources

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

Boche, H., E-mail: boche@tum.de; Janßen, G., E-mail: gisbert.janssen@tum.de

We consider secret-key distillation from tripartite compound classical-quantum-quantum (cqq) sources with free forward public communication under strong security criterion. We design protocols which are universally reliable and secure in this scenario. These are shown to achieve asymptotically optimal rates as long as a certain regularity condition is fulfilled by the set of its generating density matrices. We derive a multi-letter formula which describes the optimal forward secret-key capacity for all compound cqq sources being regular in this sense. We also determine the forward secret-key distillation capacity for situations where the legitimate sending party has perfect knowledge of his/her marginal statemore » deriving from the source statistics. In this case regularity conditions can be dropped. Our results show that the capacities with and without the mentioned kind of state knowledge are equal as long as the source is generated by a regular set of density matrices. We demonstrate that regularity of cqq sources is not only a technical but also an operational issue. For this reason, we give an example of a source which has zero secret-key distillation capacity without sender knowledge, while achieving positive rates is possible if sender marginal knowledge is provided.« less

On Reconstruction of a Matrix by Its Minors

ERIC Educational Resources Information Center

Akhtyamov, Azamat; Amram, Meirav; Mouftakhov, Artour

2018-01-01

In this paper, we reconstruct matrices from their minors, and give explicit formulas for the reconstruction of matrices of orders 2 × 3, 2 × 4, 2 × n, 3 × 6 and m × n. We also formulate the Plücker relations, which are the conditions of the existence of a matrix related to its given minors.

On reconstruction of a matrix by its minors

NASA Astrophysics Data System (ADS)

Akhtyamov, Azamat; Amram, Meirav; Mouftakhov, Artour

2018-02-01

In this paper, we reconstruct matrices from their minors, and give explicit formulas for the reconstruction of matrices of orders 2 × 3, 2 × 4, 2 × n, 3 × 6 and m × n. We also formulate the Plücker relations, which are the conditions of the existence of a matrix related to its given minors.

Fluorescence spectroscopy of UV-MALDI matrices and implications of ionization mechanisms

NASA Astrophysics Data System (ADS)

Lin, Hou-Yu; Hsu, Hsu Chen; Lu, I.-Chung; Hsu, Kuo-Tung; Liao, Chih-Yu; Lee, Yin-Yu; Tseng, Chien-Ming; Lee, Yuan-Tseh; Ni, Chi-Kung

2014-10-01

Matrix-assisted laser desorption ionization (MALDI) has been widely used in the mass analysis of biomolecules; however, there are a lot of debates about the ionization mechanisms. Previous studies have indicated that S1-S1 annihilation might be a key process in the generation of primary ions. This study investigates S1-S1 annihilation by examining the time-resolved fluorescence spectra of 12 matrices. No S1-S1 annihilation was observed in six of these matrices (3-hydroxy-picolinic acid, 6-aza-2-thiothymine, 2,4-dihydroxy-acetophenone, 2,6-dihydroxy-acetophenone, 2,4,6-trihydroxy-acetophenone, and ferulic acid). We observed two matrix molecules reacting in an electronically excited state (S1) in five of these matrices (2,5-dihydroxybenzoic acid, α-cyano-4-hydroxycinnamic acid, 2,5-dihydroxy-acetophenone, 2,3-dihydroxybenzoic acid, and 2,6-dihydroxybenzoic acid), and S1-S1 annihilation was a possible reaction. Among these five matrices, no S1-S1 annihilation was observed for 2,3-dihydroxybenzoic acid in typical peak power region of nanosecond laser pulses in MALDI, but a very small value of reaction rate constant was observed only in the high peak power region. The excited-state lifetime of sinapinic acid was too short to determine whether the molecules reacted in an electronically excited state. No correlation was observed between the ion generation efficiency of MALDI and S1-S1 annihilation. The results indicate that the proposal of S1-S1 annihilation is unnecessary in MALDI and energy pooling model for MALDI ionization mechanism has to be modified.

Methods for the Determination of Chemical Substances in Marine and Estuarine Environmental Matrices - 2nd Edition

EPA Science Inventory

This NERL-Cincinnati publication, “Methods for the Determination of Chemical Substances in Marine and Estuarine Environmental Matrices - 2nd Edition” was prepared as the continuation of an initiative to gather together under a single cover a compendium of standardized laborato...

Microstructural evolution of gas hydrates in sedimentary matrices observed with synchrotron X-ray computed tomographic microscopy

NASA Astrophysics Data System (ADS)

Chaouachi, Marwen; Falenty, Andrzej; Sell, Kathleen; Enzmann, Frieder; Kersten, Michael; Haberthür, David; Kuhs, Werner F.

2015-06-01

The formation process of gas hydrates in sedimentary matrices is of crucial importance for the physical and transport properties of the resulting aggregates. This process has never been observed in situ at submicron resolution. Here we report on synchrotron-based microtomographic studies by which the nucleation and growth processes of gas hydrate were observed at 276 K in various sedimentary matrices such as natural quartz (with and without admixtures of montmorillonite type clay) or glass beads with different surface properties, at varying water saturation. Both juvenile water and metastably gas-enriched water obtained from gas hydrate decomposition was used. Xenon gas was employed to enhance the density contrast between gas hydrate and the fluid phases involved. The nucleation sites can be easily identified and the various growth patterns are clearly established. In sediments under-saturated with juvenile water, nucleation starts at the water-gas interface resulting in an initially several micrometer thick gas hydrate film; further growth proceeds to form isometric single crystals of 10-20 µm size. The growth of gas hydrate from gas-enriched water follows a different pattern, via the nucleation in the bulk of liquid producing polyhedral single crystals. A striking feature in both cases is the systematic appearance of a fluid phase film of up to several micron thickness between gas hydrates and the surface of the quartz grains. These microstructural findings are relevant for future efforts of quantitative rock physics modeling of gas hydrates in sedimentary matrices and explain the anomalous attenuation of seismic/sonic waves.

Reliability of the Raven Colored Progressive Matrices Test: Age and Ethnic Group Comparisons.

ERIC Educational Resources Information Center

Carlson, Jerry S.; Jensen, C. Mark

1981-01-01

Reliabilities for the Raven Colored Progressive Matrices Test (CPM) are reported for three age groups (ages 5 1/2- 6 1/2, 6 1/2-7 1/2, and 7 1/2-8 1/2 years) and three ethnic groups (Anglo, Black, and Hispanic). Results indicate CPM is not equally reliable for all age groups, but appears equally reliable for the three ethnic groups. (Author)

A composite material with CeO2-ZrO2 nanocrystallines embedded in SiO2 matrices and its enhanced thermal stability and oxygen storage capacity

NASA Astrophysics Data System (ADS)

Yang, Runnong; Liu, Yumei; Yu, Lin; Zhao, Xiangyun; Yang, Xiaobo; Sun, Ming; Luo, Junyin; Fan, Qun; Xiao, Jianming; Zhao, Yuzhong

2018-06-01

A simple hydrothermal procedure is introduced, which leads to the successful synthesis of a new composite material with fine CeO2-ZrO2 nanocrystallites embedded in amorphous and porous SiO2 matrices. The composite material possesses an extraordinary high thermal stability. After being calcined at 1000 °C, it retains CeO2-ZrO2 nanocrystallites of the size around 5 nm, a BET-specific surface area of 165 m2/g, and an oxygen storage capacity of 468 μmol/g. No phase segregation for CeO2-ZrO2 nanocrystallites is detected and the SiO2 matrices remain not crystallized. The composite material shows a great potential as a support of three-way catalyst, as evidenced in catalytic tests with supported Pt.

Novel strategies for capturing health-protective mango phytochemicals in shelf stable food matrices.

PubMed

Guzman, Ivette; Grace, Mary H; Yousef, Gad G; Raskin, Ilya; Lila, Mary Ann

2015-03-01

Cost-effective methods for concentration and stabilization of otherwise perishable mango fruit phytoactives into shelf stable high protein ingredients were developed to combat stunting (malnutrition) in rural Africa. Mango juices complexed with sunflower oil and protein-rich legume flours yielded carotenoid-enriched oils and pelleted polyphenol-enriched flour matrices. Carotenoids from juices were concentrated 9-10 times in the fortified sunflower oil. Protein-rich soy and peanut flours captured 2.2-3.2 mg/g polyphenols from the juices. Alternatively, mango juice was sorbed and co-dried with flours, which stably bound the polyphenols, carotenoids, and natural sugars in soy or peanut protein-rich matrices. The concentration of provitamin A carotenoids was almost doubled and total polyphenols were enriched 4-5 times higher in the matrices compared to fresh pureed juice. Both strategies require minimal instrumentation, are compatible with rural village dietary practices; and capture the benefits of otherwise perishable seasonal resources by complexing healthful proteins together with phytoactive compounds.

Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solver.

PubMed

Nakata, Maho; Braams, Bastiaan J; Fujisawa, Katsuki; Fukuda, Mituhiro; Percus, Jerome K; Yamashita, Makoto; Zhao, Zhengji

2008-04-28

The reduced density matrix (RDM) method, which is a variational calculation based on the second-order reduced density matrix, is applied to the ground state energies and the dipole moments for 57 different states of atoms, molecules, and to the ground state energies and the elements of 2-RDM for the Hubbard model. We explore the well-known N-representability conditions (P, Q, and G) together with the more recent and much stronger T1 and T2(') conditions. T2(') condition was recently rederived and it implies T2 condition. Using these N-representability conditions, we can usually calculate correlation energies in percentage ranging from 100% to 101%, whose accuracy is similar to CCSD(T) and even better for high spin states or anion systems where CCSD(T) fails. Highly accurate calculations are carried out by handling equality constraints and/or developing multiple precision arithmetic in the semidefinite programming (SDP) solver. Results show that handling equality constraints correctly improves the accuracy from 0.1 to 0.6 mhartree. Additionally, improvements by replacing T2 condition with T2(') condition are typically of 0.1-0.5 mhartree. The newly developed multiple precision arithmetic version of SDP solver calculates extraordinary accurate energies for the one dimensional Hubbard model and Be atom. It gives at least 16 significant digits for energies, where double precision calculations gives only two to eight digits. It also provides physically meaningful results for the Hubbard model in the high correlation limit.

Hypoxic stellate cells of pancreatic cancer stroma regulate extracellular matrix fiber organization and cancer cell motility.

PubMed

Sada, Masafumi; Ohuchida, Kenoki; Horioka, Kohei; Okumura, Takashi; Moriyama, Taiki; Miyasaka, Yoshihiro; Ohtsuka, Takao; Mizumoto, Kazuhiro; Oda, Yoshinao; Nakamura, Masafumi

2016-03-28

Desmoplasia and hypoxia in pancreatic cancer mutually affect each other and create a tumor-supportive microenvironment. Here, we show that microenvironment remodeling by hypoxic pancreatic stellate cells (PSCs) promotes cancer cell motility through alteration of extracellular matrix (ECM) fiber architecture. Three-dimensional (3-D) matrices derived from PSCs under hypoxia exhibited highly organized parallel-patterned matrix fibers compared with 3-D matrices derived from PSCs under normoxia, and promoted cancer cell motility by inducing directional migration of cancer cells due to the parallel fiber architecture. Microarray analysis revealed that procollagen-lysine, 2-oxoglutarate 5-dioxygenase 2 (PLOD2) in PSCs was the gene that potentially regulates ECM fiber architecture under hypoxia. Stromal PLOD2 expression in surgical specimens of pancreatic cancer was confirmed by immunohistochemistry. RNA interference-mediated knockdown of PLOD2 in PSCs blocked parallel fiber architecture of 3-D matrices, leading to decreased directional migration of cancer cells within the matrices. In conclusion, these findings indicate that hypoxia-induced PLOD2 expression in PSCs creates a permissive microenvironment for migration of cancer cells through architectural regulation of stromal ECM in pancreatic cancer. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Dark Energy Survey Year 1 Results: galaxy mock catalogues for BAO

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

Avila, S.; et al.

Mock catalogues are a crucial tool in the analysis of galaxy surveys data, both for the accurate computation of covariance matrices, and for the optimisation of analysis methodology and validation of data sets. In this paper, we present a set of 1800 galaxy mock catalogues designed to match the Dark Energy Survey Year-1 BAO sample (Crocce et al. 2017) in abundance, observational volume, redshift distribution and uncertainty, and redshift dependent clustering. The simulated samples were built upon HALOGEN (Avila et al. 2015) halo catalogues, based on a $2LPT$ density field with an exponential bias. For each of them, a lightconemore » is constructed by the superposition of snapshots in the redshift range $0.45« less

Phonons in Confinement and the Boson Peak Using Nuclear Inelastic Absorption

NASA Astrophysics Data System (ADS)

Asthalter, T.; Bauer, M.; van Bürck, U.; Sergueev, I.; Franz, H.; Chumakov, A. I.

2002-12-01

We have applied nuclear inelastic absorption (NIA) to the molecular glass former dibutylphthalate/ferrocene, both in bulk and in nanoporous matrices having pore sizes of 50 and 25 Å, respectively. The quantity g(E)/E 2, where g(E) is the vibrational phonon density of states (VDOS) of the resonant nuclei, exhibits a pronounced maximum at low energies. Confinement in pores leads to a suppression of the VDOS below 1.5 meV, independent of the pore size. Also in the scaled heat capacity C(T)/T 3, we observe a decrease of the peak maximum for low temperatures. Our observations are discussed in the light of experimental and theoretical results on nanocrystals and a recent theoretical model for the boson peak.

Pulsed microdischarge with inductively coupled plasma mass spectrometry for elemental analysis on solid metal samples.

PubMed

Li, Weifeng; Yin, Zhibin; Cheng, Xiaoling; Hang, Wei; Li, Jianfeng; Huang, Benli

2015-05-05

Pulsed microdischarge employed as source for direct solid analysis was investigated in N2 environment at atmospheric pressure. Compared with direct current (DC) microdischarge, it exhibits advantages with respect to the ablation and emission of the sample. Comprehensive evidence, including voltage-current relationship, current density (j), and electron density (ne), suggests that pulsed microdischarge is in the arc regime while DC microdischarge belongs to glow. Capability in ablating metal samples demonstrates that pulsed microdischarge is a viable option for direct solid sampling because of the enhanced instantaneous energy. Using optical spectrometer, only common emission lines of N2 can be acquired in DC mode, whereas primary atomic and ionic lines of the sample are obtained in the case of pulsed mode. Calculations show a significant difference in N2 vibrational temperatures between DC and pulsed microdischarge. Combined with inductively coupled plasma mass spectrometry (ICPMS), pulsed microdischarge exhibits much better performances in calibration linearity and limits of detection (LOD) than those of DC discharge in direct analysis of samples of different matrices. To improve transmission efficiency, a mixture of Ar and N2 was employed as discharge gas as well as carrier gas in follow-up experiments, facilitating that LODs of most elements reached ng/g.

The multifacet graphically contracted function method. I. Formulation and implementation

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

Shepard, Ron; Brozell, Scott R.; Gidofalvi, Gergely

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that bothmore » the energy and the gradient computation scale as O(N{sup 2}n{sup 4}) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N{sub 2} dissociation, cubic H{sub 8} dissociation, the symmetric dissociation of H{sub 2}O, and the insertion of Be into H{sub 2}. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.« less

Fully constrained Majorana neutrino mass matrices using \\varvec{Σ(72× 3)}

NASA Astrophysics Data System (ADS)

Krishnan, R.; Harrison, P. F.; Scott, W. G.

2018-01-01

In 2002, two neutrino mixing ansatze having trimaximally mixed middle (ν _2) columns, namely tri-chi-maximal mixing ( {T}χ {M}) and tri-phi-maximal mixing ( {T}φ {M}), were proposed. In 2012, it was shown that {T}χ {M} with χ =± π /16 as well as {T}φ {M} with φ = ± π /16 leads to the solution, sin ^2 θ _{13} = 2/3 sin ^2 π /16, consistent with the latest measurements of the reactor mixing angle, θ _{13}. To obtain {T}χ {M}_{(χ =± π /16)} and {T}φ {M}_{(φ =± π /16)}, the type I see-saw framework with fully constrained Majorana neutrino mass matrices was utilised. These mass matrices also resulted in the neutrino mass ratios, m_1:m_2:m_3=( 2+√{2}) /1+√{2(2+√{2)}}:1:( 2+√{2}) /-1+√{2(2+√{2)}}. In this paper we construct a flavour model based on the discrete group Σ (72× 3) and obtain the aforementioned results. A Majorana neutrino mass matrix (a symmetric 3× 3 matrix with six complex degrees of freedom) is conveniently mapped into a flavon field transforming as the complex six-dimensional representation of Σ (72× 3). Specific vacuum alignments of the flavons are used to arrive at the desired mass matrices.

The bilinear complexity and practical algorithms for matrix multiplication

NASA Astrophysics Data System (ADS)

Smirnov, A. V.

2013-12-01

A method for deriving bilinear algorithms for matrix multiplication is proposed. New estimates for the bilinear complexity of a number of problems of the exact and approximate multiplication of rectangular matrices are obtained. In particular, the estimate for the boundary rank of multiplying 3 × 3 matrices is improved and a practical algorithm for the exact multiplication of square n × n matrices is proposed. The asymptotic arithmetic complexity of this algorithm is O( n 2.7743).

Entanglement Measures in Ion-Trap Quantum Simulators without Full Tomography

DTIC Science & Technology

2014-07-21

t). This will allow us to efficiently compute correlations between ψ and ψ∗ in terms of standard expectation values in the enlarged space as follows...measure correlations of the form appearing in Eq. (2), with Θ a linear combination of tensorial products of Pauli matrices and identity operators...matrices will produce the desired correlation . Note that this protocol always results in a correlation of an odd number of Pauli matrices. In order to

TiO2-Based Photocatalytic Geopolymers for Nitric Oxide Degradation

PubMed Central

Strini, Alberto; Roviello, Giuseppina; Ricciotti, Laura; Ferone, Claudio; Messina, Francesco; Schiavi, Luca; Corsaro, Davide; Cioffi, Raffaele

2016-01-01

This study presents an experimental overview for the development of photocatalytic materials based on geopolymer binders as catalyst support matrices. Particularly, geopolymer matrices obtained from different solid precursors (fly ash and metakaolin), composite systems (siloxane-hybrid, foamed hybrid), and curing temperatures (room temperature and 60 °C) were investigated for the same photocatalyst content (i.e., 3% TiO2 by weight of paste). The geopolymer matrices were previously designed for different applications, ranging from insulating (foam) to structural materials. The photocatalytic activity was evaluated as NO degradation in air, and the results were compared with an ordinary Portland cement reference. The studied matrices demonstrated highly variable photocatalytic performance depending on both matrix constituents and the curing temperature, with promising activity revealed by the geopolymers based on fly ash and metakaolin. Furthermore, microstructural features and titania dispersion in the matrices were assessed by scanning electron microscopy (SEM) and energy dispersive X-ray (EDS) analyses. Particularly, EDS analyses of sample sections indicated segregation effects of titania in the surface layer, with consequent enhancement or depletion of the catalyst concentration in the active sample region, suggesting non-negligible transport phenomena during the curing process. The described results demonstrated that geopolymer binders can be interesting catalyst support matrices for the development of photocatalytic materials and indicated a large potential for the exploitation of their peculiar features. PMID:28773634

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

Flammia, Steven T.; Hamma, Alioscia; Hughes, Taylor L.

We generalize the topological entanglement entropy to a family of topological Renyi entropies parametrized by a parameter alpha, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Renyi entropies are the same, independent of alpha for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

Average fidelity between random quantum states

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

Zyczkowski, Karol; Centrum Fizyki Teoretycznej, Polska Akademia Nauk, Aleja Lotnikow 32/44, 02-668 Warsaw; Perimeter Institute, Waterloo, Ontario, N2L 2Y5

2005-03-01

We analyze mean fidelity between random density matrices of size N, generated with respect to various probability measures in the space of mixed quantum states: the Hilbert-Schmidt measure, the Bures (statistical) measure, the measure induced by the partial trace, and the natural measure on the space of pure states. In certain cases explicit probability distributions for the fidelity are derived. The results obtained may be used to gauge the quality of quantum-information-processing schemes.

Effects of raw materials on the properties of wood fiber-polyethylene composites--part 3: effect of a compatibilizer and wood adhesive on the interfacial adhesion of wood/plastic composites

Treesearch

Chin-yin Hwang; Chung-yun Hse; Todd F. Shupe

2008-01-01

The objective of this study was to examine the effect of maleated polypropylene compatabilizer on the interfacial properties of wood and polyolefins. Birch wood dowels containing an adhesive applied on the surface were embedded in molten plastic matrices using specially designed jigs. The three plastics investigated included low density polyethylene (LFPE), linear low...

Long-term evaluation of the fate of sulfur mustard on dry and humid soils, asphalt, and concrete.

PubMed

Mizrahi, Dana M; Goldvaser, Michael; Columbus, Ishay

2011-04-15

The long-term fate of the blister agent sulfur mustard (HD, bis(2-chloroethyl)sulfide) was determined in a variety of commercial and natural matrices. HD was found to be extremely stable in dry matrices for over a year. The addition of 5% water to the matrices induced slow degradation of HD, which lasted several months. The major degradation product in sands and asphalt was found to be a sulfonium salt, S[CH(2)CH(2)S(+)(CH(2)CH(2)OH)(2)](2) (H-2TG). Red loam soil, which has not been examined before, exhibited strong interaction with HD, both in dry form and in the presence of water. Humid red loam soil gave rise to unique oxidative degradation products. On humid concrete HD degraded to a complex mixture of products, including vinyls. This may be attributed to the basic sites incorporated in concrete.

Fluorescence spectroscopy of UV-MALDI matrices and implications of ionization mechanisms

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

Lin, Hou-Yu; Hsu, Hsu Chen; Lu, I-Chung

2014-10-28

Matrix-assisted laser desorption ionization (MALDI) has been widely used in the mass analysis of biomolecules; however, there are a lot of debates about the ionization mechanisms. Previous studies have indicated that S{sub 1}-S{sub 1} annihilation might be a key process in the generation of primary ions. This study investigates S{sub 1}-S{sub 1} annihilation by examining the time-resolved fluorescence spectra of 12 matrices. No S{sub 1}-S{sub 1} annihilation was observed in six of these matrices (3-hydroxy-picolinic acid, 6-aza-2-thiothymine, 2,4-dihydroxy-acetophenone, 2,6-dihydroxy-acetophenone, 2,4,6-trihydroxy-acetophenone, and ferulic acid). We observed two matrix molecules reacting in an electronically excited state (S{sub 1}) in five of thesemore » matrices (2,5-dihydroxybenzoic acid, α-cyano-4-hydroxycinnamic acid, 2,5-dihydroxy-acetophenone, 2,3-dihydroxybenzoic acid, and 2,6-dihydroxybenzoic acid), and S{sub 1}-S{sub 1} annihilation was a possible reaction. Among these five matrices, no S{sub 1}-S{sub 1} annihilation was observed for 2,3-dihydroxybenzoic acid in typical peak power region of nanosecond laser pulses in MALDI, but a very small value of reaction rate constant was observed only in the high peak power region. The excited-state lifetime of sinapinic acid was too short to determine whether the molecules reacted in an electronically excited state. No correlation was observed between the ion generation efficiency of MALDI and S{sub 1}-S{sub 1} annihilation. The results indicate that the proposal of S{sub 1}-S{sub 1} annihilation is unnecessary in MALDI and energy pooling model for MALDI ionization mechanism has to be modified.« less

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

Liu, Xianglin; Wang, Yang; Eisenbach, Markus

One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potentialmore » effects in group V elements and noble metals are thoroughly investigated.« less

Asymptotic analysis of the density of states in random matrix models associated with a slowly decaying weight

NASA Astrophysics Data System (ADS)

Kuijlaars, A. B. J.

2001-08-01

The asymptotic behavior of polynomials that are orthogonal with respect to a slowly decaying weight is very different from the asymptotic behavior of polynomials that are orthogonal with respect to a Freud-type weight. While the latter has been extensively studied, much less is known about the former. Following an earlier investigation into the zero behavior, we study here the asymptotics of the density of states in a unitary ensemble of random matrices with a slowly decaying weight. This measure is also naturally connected with the orthogonal polynomials. It is shown that, after suitable rescaling, the weak limit is the same as the weak limit of the rescaled zeros.

Comment on "Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices"

NASA Astrophysics Data System (ADS)

Piris, Mario; Pernal, Katarzyna

2017-10-01

van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wave function of fictitious noninteracting particles. van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] introduced orbitals within a mean-field framework that produce energy levels similar to Hartree-Fock orbital energies, therefore he also claims that conventional analyses based on Koopmans' theorem are possible in 1RDM functional theory. In this Comment, we demonstrate that both claims are unfounded.

Parallel implementation of Hartree-Fock and density functional theory analytical second derivatives

NASA Astrophysics Data System (ADS)

Baker, Jon; Wolinski, Krzysztof; Malagoli, Massimo; Pulay, Peter

2004-01-01

We present an efficient, parallel implementation for the calculation of Hartree-Fock and density functional theory analytical Hessian (force constant, nuclear second derivative) matrices. These are important for the determination of harmonic vibrational frequencies, and to classify stationary points on potential energy surfaces. Our program is designed for modest parallelism (4-16 CPUs) as exemplified by our standard eight-processor QuantumCube™. We can routinely handle systems with up to 100+ atoms and 1000+ basis functions using under 0.5 GB of RAM memory per CPU. Timings are presented for several systems, ranging in size from aspirin (C9H8O4) to nickel octaethylporphyrin (C36H44N4Ni).

EXACT S-MATRICES FOR AdS3/CFT2

NASA Astrophysics Data System (ADS)

Ahn, Changrim; Bombardelli, Diego

2013-12-01

We propose exact S-matrices for the AdS3/CFT2 duality between type IIB strings on AdS3×S3×M4 with M4 = S3×S1 or T4 and the corresponding two-dimensional conformal field theories. We fix the two-particle S-matrices on the basis of the symmetries su(1|1) and su(1|1)×su(1|1). A crucial justification comes from the derivation of the all-loop Bethe ansatz matching exactly the recent conjecture proposed by Babichenko et al. [J. High Energy Phys.1003, 058 (2010), arXiv:0912.1723 [hep-th

A program for calculating load coefficient matrices utilizing the force summation method, L218 (LOADS). Volume 2: Supplemental system design and maintenance document

NASA Technical Reports Server (NTRS)

Anderson, L. R.; Miller, R. D.

1979-01-01

The LOADS computer program L218 which calculates dynamic load coefficient matrices utilizing the force summation method is described. The load equations are derived for a flight vehicle in straight and level flight and excited by gusts and/or control motions. In addition, sensor equations are calculated for use with an active control system. The load coefficient matrices are calculated for the following types of loads: (1) translational and rotational accelerations, velocities, and displacements; (2) panel aerodynamic forces; (3) net panel forces; and (4) shears, bending moments, and torsions.

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function.

PubMed

Poelmans, Ward; Van Raemdonck, Mario; Verstichel, Brecht; De Baerdemacker, Stijn; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Alcoba, Diego R; Bultinck, Patrick; Van Neck, Dimitri

2015-09-08

We perform a direct variational determination of the second-order (two-particle) density matrix corresponding to a many-electron system, under a restricted set of the two-index N-representability P-, Q-, and G-conditions. In addition, we impose a set of necessary constraints that the two-particle density matrix must be derivable from a doubly occupied many-electron wave function, i.e., a singlet wave function for which the Slater determinant decomposition only contains determinants in which spatial orbitals are doubly occupied. We rederive the two-index N-representability conditions first found by Weinhold and Wilson and apply them to various benchmark systems (linear hydrogen chains, He, N2, and CN(-)). This work is motivated by the fact that a doubly occupied many-electron wave function captures in many cases the bulk of the static correlation. Compared to the general case, the structure of doubly occupied two-particle density matrices causes the associate semidefinite program to have a very favorable scaling as L(3), where L is the number of spatial orbitals. Since the doubly occupied Hilbert space depends on the choice of the orbitals, variational calculation steps of the two-particle density matrix are interspersed with orbital-optimization steps (based on Jacobi rotations in the space of the spatial orbitals). We also point to the importance of symmetry breaking of the orbitals when performing calculations in a doubly occupied framework.

On the Assessment of Psychometric Adequacy in Correlation Matrices.

ERIC Educational Resources Information Center

Dziuban, Charles D.; Shirkey, Edwin C.

Three techniques for assessing the adequacy of correlation matrices for factor analysis were applied to four examples from the literature. The methods compared were: (1) inspection of the off diagonal elements of the anti-image covariance matrix S(to the 2nd) R(to the -1) and S(to the 2nd); (2) the Measure of Sampling Adequacy (M.S.A.), and (3)…

Tuning Interfacial Thermal Conductance of Graphene Embedded in Soft Materials by Vacancy Defects

DOE PAGES

Liu, Ying; Hu, Chongze; Huang, Jingsong; ...

2015-06-23

Nanocomposites based on graphene dispersed in matrices of soft materials are promising thermal management materials. Their effective thermal conductivity depends on both the thermal conductivity of graphene and the conductance of the thermal transport across graphene-matrix interfaces. Here we report on molecular dynamics simulations of the thermal transport across the interfaces between defected graphene and soft materials in two different modes: in the across mode, heat enters graphene from one side of its basal plane and leaves through the other side; in the non-across mode, heat enters or leaves a graphene simultaneously from both sides of its basal plane. Wemore » show that, as the density of vacancy defects in graphene increases from 0 to 8%, the conductance of the interfacial thermal transport in the across mode increases from 160.4 16 to 207.8 11 MW/m2K, while that in the non-across mode increases from 7.2 0.1 to 17.8 0.6 MW/m2K. The molecular mechanisms for these variations of thermal conductance are clarified by using the phonon density of states and structural characteristics of defected graphenes. On the basis of these results and effective medium theory, we show that it is possible to enhance the effective thermal conductivity of thermal nanocomposites by tuning the density of vacancy defects in graphene despite the fact that graphene s thermal conductivity always decreases as vacancy defects are introduced.« less

Matrix-isolation studies on the radiation-induced chemistry in H₂O/CO₂ systems: reactions of oxygen atoms and formation of HOCO radical.

PubMed

Ryazantsev, Sergey V; Feldman, Vladimir I

2015-03-19

The radiation-induced transformations occurring upon X-ray irradiation of solid CO2/H2O/Ng systems (Ng = Ar, Kr, Xe) at 8-10 K and subsequent annealing up to 45 K were studied by Fourier transform infrared spectroscopy. The infrared (IR) spectra of deposited matrices revealed the presence of isolated monomers, dimers, and intermolecular H2O···CO2 complexes. Irradiation resulted in effective decomposition of matrix-isolated carbon dioxide and water yielding CO molecules and OH radicals, respectively. Annealing of the irradiated samples led to formation of O3, HO2, and a number of xenon hydrides of HXeY type (in the case of xenon matrices). The formation of these species was used for monitoring of the postirradiation thermally induced chemical reactions involving O and H atoms generated by radiolysis. It was shown that the radiolysis of CO2 in noble-gas matrices produced high yields of stabilized oxygen atoms. In all cases, the temperatures at which O atoms become mobile and react are lower than those of H atoms. Dynamics and reactivity of oxygen atoms was found to be independent of the precursor nature. In addition, the formation of HOCO radicals was observed in all the noble-gas matrices at remarkably low temperatures. The IR spectra of HOCO and DOCO were first characterized in krypton and xenon matrices. It was concluded that the formation of HOCO was mainly due to the radiation-induced evolution of the weakly bound H2O···CO2 complexes. This result indicates the significance of weak intermolecular interactions in the radiation-induced chemical processes in inert low-temperature media.

On the extreme value statistics of normal random matrices and 2D Coulomb gases: Universality and finite N corrections

NASA Astrophysics Data System (ADS)

Ebrahimi, R.; Zohren, S.

2018-03-01

In this paper we extend the orthogonal polynomials approach for extreme value calculations of Hermitian random matrices, developed by Nadal and Majumdar (J. Stat. Mech. P04001 arXiv:1102.0738), to normal random matrices and 2D Coulomb gases in general. Firstly, we show that this approach provides an alternative derivation of results in the literature. More precisely, we show convergence of the rescaled eigenvalue with largest modulus of a normal Gaussian ensemble to a Gumbel distribution, as well as universality for an arbitrary radially symmetric potential. Secondly, it is shown that this approach can be generalised to obtain convergence of the eigenvalue with smallest modulus and its universality for ring distributions. Most interestingly, the here presented techniques are used to compute all slowly varying finite N correction of the above distributions, which is important for practical applications, given the slow convergence. Another interesting aspect of this work is the fact that we can use standard techniques from Hermitian random matrices to obtain the extreme value statistics of non-Hermitian random matrices resembling the large N expansion used in context of the double scaling limit of Hermitian matrix models in string theory.

Sparse and incomplete factorial matrices to screen membrane protein 2D crystallization

PubMed Central

Lasala, R.; Coudray, N.; Abdine, A.; Zhang, Z.; Lopez-Redondo, M.; Kirshenbaum, R.; Alexopoulos, J.; Zolnai, Z.; Stokes, D.L.; Ubarretxena-Belandia, I.

2014-01-01

Electron crystallography is well suited for studying the structure of membrane proteins in their native lipid bilayer environment. This technique relies on electron cryomicroscopy of two-dimensional (2D) crystals, grown generally by reconstitution of purified membrane proteins into proteoliposomes under conditions favoring the formation of well-ordered lattices. Growing these crystals presents one of the major hurdles in the application of this technique. To identify conditions favoring crystallization a wide range of factors that can lead to a vast matrix of possible reagent combinations must be screened. However, in 2D crystallization these factors have traditionally been surveyed in a relatively limited fashion. To address this problem we carried out a detailed analysis of published 2D crystallization conditions for 12 β-barrel and 138 α-helical membrane proteins. From this analysis we identified the most successful conditions and applied them in the design of new sparse and incomplete factorial matrices to screen membrane protein 2D crystallization. Using these matrices we have run 19 crystallization screens for 16 different membrane proteins totaling over 1,300 individual crystallization conditions. Six membrane proteins have yielded diffracting 2D crystals suitable for structure determination, indicating that these new matrices show promise to accelerate the success rate of membrane protein 2D crystallization. PMID:25478971

Influence of matrix type on tree community assemblages along tropical dry forest edges.

PubMed

Benítez-Malvido, Julieta; Gallardo-Vásquez, Julio César; Alvarez-Añorve, Mariana Y; Avila-Cabadilla, Luis Daniel

2014-05-01

• Anthropogenic habitat edges have strong negative consequences for the functioning of tropical ecosystems. However, edge effects on tropical dry forest tree communities have been barely documented.• In Chamela, Mexico, we investigated the phylogenetic composition and structure of tree assemblages (≥5 cm dbh) along edges abutting different matrices: (1) disturbed vegetation with cattle, (2) pastures with cattle and, (3) pastures without cattle. Additionally, we sampled preserved forest interiors.• All edge types exhibited similar tree density, basal area and diversity to interior forests, but differed in species composition. A nonmetric multidimensional scaling ordination showed that the presence of cattle influenced species composition more strongly than the vegetation structure of the matrix; tree assemblages abutting matrices with cattle had lower scores in the ordination. The phylogenetic composition of tree assemblages followed the same pattern. The principal plant families and genera were associated according to disturbance regimes as follows: pastures and disturbed vegetation (1) with cattle and (2) without cattle, and (3) pastures without cattle and interior forests. All habitats showed random phylogenetic structures, suggesting that tree communities are assembled mainly by stochastic processes. Long-lived species persisting after edge creation could have important implications in the phylogenetic structure of tree assemblages.• Edge creation exerts a stronger influence on TDF vegetation pathways than previously documented, leading to new ecological communities. Phylogenetic analysis may, however, be needed to detect such changes. © 2014 Botanical Society of America, Inc.

The evaluation of hollow-fiber ultrafiltration and celite concentration of enteroviruses, adenoviruses and bacteriophage from different water matrices

EPA Pesticide Factsheets

The data to support the evaluation of hollow-fiber ultrafiltration and celite concentration of enteroviruses, adenoviruses and bacteriophage from different water matricesThis dataset is associated with the following publication:Rhodes , E., E. Huff, D. Hamilton, and J. Jones. The evaluation of hollow-fiber ultrafiltration and celite concentration of enteroviruses, adenoviruses and bacteriophage from different water matrices. JOURNAL OF VIROLOGICAL METHODS. Elsevier Science Ltd, New York, NY, USA, 228(2): 31-38, (2016).

Methodological studies on the VVER-440 control assembly calculations

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

Hordosy, G.; Kereszturi, A.; Maraczy, C.

1995-12-31

The control assembly regions of VVER-440 reactors are represented by 2-group albedo matrices in the global calculations of the KARATE code system. Some methodological aspects of calculating albedo matrices with the COLA transport code are presented. Illustrations are given how these matrices depend on the relevant parameters describing the boron steel and steel regions of the control assemblies. The calculation of the response matrix for a node consisting of two parts filled with different materials is discussed.

Electrochemical disinfection using boron-doped diamond electrode--the synergetic effects of in situ ozone and free chlorine generation.

PubMed

Rajab, Mohamad; Heim, Carolin; Letzel, Thomas; Drewes, Jörg E; Helmreich, Brigitte

2015-02-01

This work investigated the capability of using a boron-doped diamond (BDD) electrode for bacterial disinfection in different water matrices containing varying amounts of chloride. The feed water containing Pseudomonas aeruginosa was electrochemically treated while applying different electrode conditions. Depending on the applied current density and the exposure time, inactivation between 4- and 8-log of the targeted microorganisms could be achieved. The disinfection efficiency was driven by the generation of free chlorine as a function of chloride concentration in the water. A synergetic effect of generating both free chlorine and ozone in situ during the disinfection process resulted in an effective bactericidal impact. The formation of the undesired by-products chlorate and perchlorate depended on the water matrix, the applied current density and the desired target disinfection level. In case of synthetic water with a low chloride concentration (20 mg L(-1)) and an applied current density of 167 mA cm(-2), a 6-log inactivation of Pseudomonas aeruginosa could be achieved after 5 min of exposure. The overall energy consumption ranged between 0.3 and 0.6 kW h m(-3) depending on the applied current density and water chemistry. Electrochemical water disinfection represents a suitable and efficient process for producing pathogen-free water without the use of any chemicals. Copyright © 2014 Elsevier Ltd. All rights reserved.

Fibronectin alters the rate of formation and structure of the fibrin matrix.

PubMed

Ramanathan, Anand; Karuri, Nancy

2014-01-10

Plasma fibronectin is a vital component of the fibrin clot; however its role on clot structure is not clearly understood. The goal of this study was to examine the influence of fibronectin on the kinetics of formation, structural characteristics and composition of reconstituted fibrin clots or fibrin matrices. Fibrin matrices were formed by adding thrombin to 1, 2 or 4 mg/ml fibrinogen supplemented with 0-0.4 mg/ml fibronectin. The rate of fibrin matrix formation was then monitored by measuring light absorbance properties at different time points. Confocal microscopy of fluorescein conjugated fibrinogen was used to visualize the structural characteristics of fibrin matrices. The amount of fibronectin in fibrin matrices was determined through electrophoresis and immunoblotting of solubilized matrices. Fibronectin concentration positively correlated with the initial rate of fibrin matrix formation and with steady state light absorbance values of fibrin matrices. An increase in fibronectin concentration resulted in thinner and denser fibers in the fibrin matrices. Electrophoresis and immunoblotting showed that fibronectin was covalently and non-covalently bound to fibrin matrices and in the form of high molecular weight multimers. The formation of fibronectin multimers was attributed to cross-linking of fibronectin by trace amounts Factor XIIIa. These findings are novel because they link results from light absorbance studies to microcopy analyses and demonstrate an influence of fibronectin on fibrin matrix structural characteristics. This data is important in developing therapies that destabilize fibrin clots. Copyright © 2014. Published by Elsevier Inc.

Compressive elasticity of three-dimensional nanofiber matrix directs mesenchymal stem cell differentiation to vascular cells with endothelial or smooth muscle cell markers.

PubMed

Wingate, K; Bonani, W; Tan, Y; Bryant, S J; Tan, W

2012-04-01

The importance of mesenchymal stem cells (MSC) in vascular regeneration is becoming increasingly recognized. However, few in vitro studies have been performed to identify the effects of environmental elasticity on the differentiation of MSC into vascular cell types. Electrospinning and photopolymerization techniques were used to fabricate a three-dimensional (3-D) polyethylene glycol dimethacrylate nanofiber hydrogel matrix with tunable elasticity for use as a cellular substrate. Compression testing demonstrated that the elastic modulus of the hydrated 3-D matrices ranged from 2 to 15 kPa, similar to the in vivo elasticity of the intima basement membrane and media layer. MSC seeded on rigid matrices (8-15 kPa) showed an increase in cell area compared with those seeded on soft matrices (2-5 kPa). Furthermore, the matrix elasticity guided the cells to express different vascular-specific phenotypes with high differentiation efficiency. Around 95% of MSC seeded on the 3-D matrices with an elasticity of 3 kPa showed Flk-1 endothelial markers within 24h, while only 20% of MSC seeded on the matrices with elasticity >8 kPa demonstrated Flk-1 marker. In contrast, ∼80% of MSC seeded on 3-D matrices with elasticity >8 kPa demonstrated smooth muscle α-actin marker within 24h, while fewer than 10% of MSC seeded on 3-D matrices with elasticity <5 kPa showed α-actin markers. The ability to control MSC differentiation into either endothelial or smooth muscle-like cells based purely on the local elasticity of the substrate could be a powerful tool for vascular tissue regeneration. Copyright © 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Enhanced neovascularization of dermis substitutes via low-pressure plasma-mediated surface activation.

PubMed

Ring, Andrej; Langer, Stefan; Schaffran, Angela; Stricker, Ingo; Awakowicz, Peter; Steinau, Hans-Ulrich; Hauser, Jörg

2010-12-01

The effect of cold low-pressure plasma treatment on neovascularization of a dermis substitute was evaluated in a mouse model. Collagen-elastin matrices (Matriderm(®)) were used as scaffolds. Low-pressure argon/hydrogene plasma-treated scaffolds were transplanted into the dorsal skinfold chambers of balb/c mice (group 1, n=10). Untreated scaffolds served as controls (group 2, n=10). Intravital fluorescence microscopy was performed within the border zone of the scaffolds on days 1, 5 and 10. Functional vessel density (FVD), vessel diameter, intervascular distance, microvascular permeability, and leukocyte-endothelium interaction were analyzed. An increase of FVD associated with a reduction of the intervascular distance was observed. Statistical analysis revealed that the functional vessel density in the border zone of the scaffolds was significantly enhanced in the plasma-treated group compared to controls. For group 1, an increase of FVD from 282±8 cm/cm(2) on days 5 to 315±8 cm/cm(2) on day 10 was observed. Whereas values of 254±7 cm/cm(2) on day 5 and 275±13 cm/cm(2) on day 10 have resulted in group 2 (mean±S.E.M., Student's t-test, p<0.05). The surface treatment by cold low-pressure plasma intensifies the angiogenesis and accelerates the neovascularization of collagen-elastin matrix. Copyright © 2010 Elsevier Ltd and ISBI. All rights reserved.

Effects of prolonged soil drought on CH4 oxidation in a temperate spruce forest

NASA Astrophysics Data System (ADS)

Borken, W.; Brumme, R.; Xu, Y.-J.

2000-03-01

Our objective was to determine potential impacts of changes in rainfall amount and distribution on soil CH4 oxidation in a temperate forest ecosystem. We constructed a roof below the canopy of a 65-year-old Norway spruce forest (Picea abies (L.) Karst.) and simulated two climate change scenarios: (1) an extensively prolonged summer drought of 172 days followed by a rewetting period of 19 days in 1993 and (2) a less intensive summer drought of 108 days followed by a rewetting period of 33 days in 1994. CH4 oxidation, soil matric potential, and soil temperature were measured hourly to daily over a 2-year period. The results showed that annual CH4 oxidation in the drought experiment increased by 102% for the climate change scenario 1 and by 41% for the climate change scenario 2, compared to those of the ambient plot (1.33 kg CH4 ha-1 in 1993 and 1.65 kg CH4 ha-1 in 1994). We tested the relationships between CH4 oxidation rates, water-filled pore space (WFPS), soil matric potential, gas diffusivity, and soil temperature. Temporal variability in the CH4 oxidation rates corresponded most closely to soil matric potential. Employing soil matric potential and soil temperature, we developed a nonlinear model for estimating CH4 oxidation rates. Modeled results were in strong agreement with the measured CH4 oxidation for the ambient (r2 = 0.80) and drought plots (r2 = 0.89) over two experimental years, suggesting that soil matric potential is a highly reliable parameter for modeling CH4 oxidation rate.

Phenylethynyl reactive diluents

NASA Technical Reports Server (NTRS)

Bryant, Robert G. (Inventor); Jensen, Brian J. (Inventor); Hergenrother, Paul M. (Inventor)

1995-01-01

A composition of matter having a specified general structure is employed to terminate a nucleophilic reagent, resulting in the exclusive production of phenylethynyl terminated reactive oligomers which display unique thermal characteristics. A reactive diluent having a specified general structure is employed to decrease the melt viscosity of a phenylethynyl terminated reactive oligomer and to subsequently react with to provide a thermosetting material of enhanced density. These materials have features which make them attractive candidates for use as composite matrices and adhesives.

Ceramic Parts for Turbines

NASA Technical Reports Server (NTRS)

Jones, R. D.; Carpenter, Harry W.; Tellier, Jim; Rollins, Clark; Stormo, Jerry

1987-01-01

Abilities of ceramics to serve as turbine blades, stator vanes, and other elements in hot-gas flow of rocket engines discussed in report. Ceramics prime candidates, because of resistance to heat, low density, and tolerance of hostile environments. Ceramics considered in report are silicon nitride, silicon carbide, and new generation of such ceramic composites as transformation-toughened zirconia and alumina and particulate- or whisker-reinforced matrices. Report predicts properly designed ceramic components viable in advanced high-temperature rocket engines and recommends future work.

Wall-crossing invariants: from quantum mechanics to knots

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

Galakhov, D., E-mail: galakhov@itep.ru, E-mail: galakhov@physics.rutgers.edu; Mironov, A., E-mail: mironov@lpi.ru; Morozov, A., E-mail: morozov@itep.ru

2015-03-15

We offer a pedestrian-level review of the wall-crossing invariants. The story begins from the scattering theory in quantum mechanics where the spectrum reshuffling can be related to permutations of S-matrices. In nontrivial situations, starting from spin chains and matrix models, the S-matrices are operatorvalued and their algebra is described in terms of R- and mixing (Racah) U-matrices. Then the Kontsevich-Soibelman (KS) invariants are nothing but the standard knot invariants made out of these data within the Reshetikhin-Turaev-Witten approach. The R and Racah matrices acquire a relatively universal form in the semiclassical limit, where the basic reshufflings with the change ofmore » moduli are those of the Stokes line. Natural from this standpoint are matrices provided by the modular transformations of conformal blocks (with the usual identification R = T and U = S), and in the simplest case of the first degenerate field (2, 1), when the conformal blocks satisfy a second-order Shrödinger-like equation, the invariants coincide with the Jones (N = 2) invariants of the associated knots. Another possibility to construct knot invariants is to realize the cluster coordinates associated with reshufflings of the Stokes lines immediately in terms of check-operators acting on solutions of the Knizhnik-Zamolodchikov equations. Then the R-matrices are realized as products of successive mutations in the cluster algebra and are manifestly described in terms of quantum dilogarithms, ultimately leading to the Hikami construction of knot invariants.« less

Effect of γ-aminopropyltriethoxy silane (γ-APS) coupling agent on mechanical and morphological properties of high density polyethylene (HDPE)/acrylonitrile butadiene rubber (NBR)/palm pressed fibre (PPF) composites

NASA Astrophysics Data System (ADS)

Norizan, Nabila Najwa; Santiagoo, Ragunathan; Ismail, Hanafi

2017-07-01

The fabrication of High Density Polyethylene (HDPE)/ Acrylonitrile-butadiene rubber (NBR)/ Palm Pressed Fibre (PPF) composite were investigated. The effect of γ-Aminopropyltriethoxy Silane (APS) as coupling agent on the properties of HDPE/ NBR/ PPF composite were studied. The composites were melt mixed using heated two roll mill at 180°C and speed of 15rpm with six different loading (100/0/10, 80/20/10, 70/30/10, 60/40/10, 50/50/10, and 40/60/10). The effects of γ-APS silane on mechanical, and morphological properties were examined using universal tensile machine (UTM) and scanning electron microscopy (SEM), respectively. Tensile strength and Young's modulus of HDPE/ NBR/ PPF composites decrease with increasing of NBR loading, whilst increasing the elongation at break. However, treated composites have resulted 3% to 29%, and 9% to 19%, higher in tensile strength and young's modulus compared to untreated composites. This was due to the better adhesion between HDPE/ NBR matrices and PPF filler with the presence of silanol moieties. From the morphological study, the micrograph of treated composites has proved the well bonded and good attachment of PPF filler with HDPE/ NBR matrices which resulted to better tensile strength to the HDPE/ NBR/ PPF composites.

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

NASA Astrophysics Data System (ADS)

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, G. Malcolm

2018-03-01

The Green function plays an essential role in the Korringa-Kohn-Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn-Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). The pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. By using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

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

Liu, Xianglin; Wang, Yang; Eisenbach, Markus

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). Themore » pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.« less

Quantum formalism for classical statistics

NASA Astrophysics Data System (ADS)

Wetterich, C.

2018-06-01

In static classical statistical systems the problem of information transport from a boundary to the bulk finds a simple description in terms of wave functions or density matrices. While the transfer matrix formalism is a type of Heisenberg picture for this problem, we develop here the associated Schrödinger picture that keeps track of the local probabilistic information. The transport of the probabilistic information between neighboring hypersurfaces obeys a linear evolution equation, and therefore the superposition principle for the possible solutions. Operators are associated to local observables, with rules for the computation of expectation values similar to quantum mechanics. We discuss how non-commutativity naturally arises in this setting. Also other features characteristic of quantum mechanics, such as complex structure, change of basis or symmetry transformations, can be found in classical statistics once formulated in terms of wave functions or density matrices. We construct for every quantum system an equivalent classical statistical system, such that time in quantum mechanics corresponds to the location of hypersurfaces in the classical probabilistic ensemble. For suitable choices of local observables in the classical statistical system one can, in principle, compute all expectation values and correlations of observables in the quantum system from the local probabilistic information of the associated classical statistical system. Realizing a static memory material as a quantum simulator for a given quantum system is not a matter of principle, but rather of practical simplicity.

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

DOE PAGES

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; ...

2017-10-28

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). Themore » pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.« less

An iterative ensemble quasi-linear data assimilation approach for integrated reservoir monitoring

NASA Astrophysics Data System (ADS)

Li, J. Y.; Kitanidis, P. K.

2013-12-01

Reservoir forecasting and management are increasingly relying on an integrated reservoir monitoring approach, which involves data assimilation to calibrate the complex process of multi-phase flow and transport in the porous medium. The numbers of unknowns and measurements arising in such joint inversion problems are usually very large. The ensemble Kalman filter and other ensemble-based techniques are popular because they circumvent the computational barriers of computing Jacobian matrices and covariance matrices explicitly and allow nonlinear error propagation. These algorithms are very useful but their performance is not well understood and it is not clear how many realizations are needed for satisfactory results. In this presentation we introduce an iterative ensemble quasi-linear data assimilation approach for integrated reservoir monitoring. It is intended for problems for which the posterior or conditional probability density function is not too different from a Gaussian, despite nonlinearity in the state transition and observation equations. The algorithm generates realizations that have the potential to adequately represent the conditional probability density function (pdf). Theoretical analysis sheds light on the conditions under which this algorithm should work well and explains why some applications require very few realizations while others require many. This algorithm is compared with the classical ensemble Kalman filter (Evensen, 2003) and with Gu and Oliver's (2007) iterative ensemble Kalman filter on a synthetic problem of monitoring a reservoir using wellbore pressure and flux data.

Mechanical properties and drug release of venlafaxine HCl solid mini matrices prepared by hot-melt extrusion and hot or ambient compression.

PubMed

Avgerinos, Theodoros; Kantiranis, Nikolaos; Panagopoulou, Athanasia; Malamataris, Stavros; Kachrimanis, Kyriakos; Nikolakakis, Ioannis

2018-02-01

Objective/significance: To elucidate the role of plasticizers in different mini matrices and correlate mechanical properties with drug release. Cylindrical pellets were prepared by hot-melt extrusion (HME) and mini tablets by hot (HC) and ambient compression (AC). Venlafaxine HCl was the model drug, Eudragit ® RSPO the matrix former and citric acid or Lutrol ® F127 the plasticizers. The matrices were characterized for morphology, crystallinity, and mechanical properties. The influence of plasticizer's type and content on the extrusion pressure (P e ) during HME and ejection during tableting was examined and the mechanical properties were correlated with drug release parameters. Resistance to extrusion and tablet ejection force were reduced by Lutrol ® F127 which also produced softer and weaker pellets with faster release, but harder and stronger HC tablets with slower release. HME pellets showed greater tensile strength (T) and 100 times slower release than tablets. P e correlated with T and resistance to deformation of the corresponding pellets (r 2  = 0.963 and 0.945). For both HME and HC matrices the decrease of drug release with T followed a single straight line (r 2  = 0.990) and for HME the diffusion coefficient (D e ) and retreat rate constant (k b ) decreased linearly with T (r 2  = 0.934 and 0.972). Lutrol ® F127 and citric acid are efficient plasticizers and Lutrol ® F127 is a thermal binder/lubricant in HC compression. The different bonding mechanisms of the matrices were reflected in the mechanical strength and drug release. Relationships established between T and drug release parameters for HME and HC matrices may be useful during formulation work.

Approaches to optimization of SS/TDMA time slot assignment. [satellite switched time division multiple access

NASA Technical Reports Server (NTRS)

Wade, T. O.

1984-01-01

Reduction techniques for traffic matrices are explored in some detail. These matrices arise in satellite switched time-division multiple access (SS/TDMA) techniques whereby switching of uplink and downlink beams is required to facilitate interconnectivity of beam zones. A traffic matrix is given to represent that traffic to be transmitted from n uplink beams to n downlink beams within a TDMA frame typically of 1 ms duration. The frame is divided into segments of time and during each segment a portion of the traffic is represented by a switching mode. This time slot assignment is characterized by a mode matrix in which there is not more than a single non-zero entry on each line (row or column) of the matrix. Investigation is confined to decomposition of an n x n traffic matrix by mode matrices with a requirement that the decomposition be 100 percent efficient or, equivalently, that the line(s) in the original traffic matrix whose sum is maximal (called critical line(s)) remain maximal as mode matrices are subtracted throughout the decomposition process. A method of decomposition of an n x n traffic matrix by mode matrices results in a number of steps that is bounded by n(2) - 2n + 2. It is shown that this upper bound exists for an n x n matrix wherein all the lines are maximal (called a quasi doubly stochastic (QDS) matrix) or for an n x n matrix that is completely arbitrary. That is, the fact that no method can exist with a lower upper bound is shown for both QDS and arbitrary matrices, in an elementary and straightforward manner.

Random pure states: Quantifying bipartite entanglement beyond the linear statistics.

PubMed

Vivo, Pierpaolo; Pato, Mauricio P; Oshanin, Gleb

2016-05-01

We analyze the properties of entangled random pure states of a quantum system partitioned into two smaller subsystems of dimensions N and M. Framing the problem in terms of random matrices with a fixed-trace constraint, we establish, for arbitrary N≤M, a general relation between the n-point densities and the cross moments of the eigenvalues of the reduced density matrix, i.e., the so-called Schmidt eigenvalues, and the analogous functionals of the eigenvalues of the Wishart-Laguerre ensemble of the random matrix theory. This allows us to derive explicit expressions for two-level densities, and also an exact expression for the variance of von Neumann entropy at finite N,M. Then, we focus on the moments E{K^{a}} of the Schmidt number K, the reciprocal of the purity. This is a random variable supported on [1,N], which quantifies the number of degrees of freedom effectively contributing to the entanglement. We derive a wealth of analytical results for E{K^{a}} for N=2 and 3 and arbitrary M, and also for square N=M systems by spotting for the latter a connection with the probability P(x_{min}^{GUE}≥sqrt[2N]ξ) that the smallest eigenvalue x_{min}^{GUE} of an N×N matrix belonging to the Gaussian unitary ensemble is larger than sqrt[2N]ξ. As a by-product, we present an exact asymptotic expansion for P(x_{min}^{GUE}≥sqrt[2N]ξ) for finite N as ξ→∞. Our results are corroborated by numerical simulations whenever possible, with excellent agreement.

Hydrogen-atom tunneling through a very high barrier; spontaneous thiol → thione conversion in thiourea isolated in low-temperature Ar, Ne, H2 and D2 matrices.

PubMed

Rostkowska, Hanna; Lapinski, Leszek; Nowak, Maciej J

2018-05-23

Spontaneous thiol → thione hydrogen-atom transfer has been investigated for molecules of thiourea trapped in Ar, Ne, normal-H2 (n-H2) and normal-D2 (n-D2) low-temperature matrices. The most stable thione isomer was the only form of the compound present in the matrices after their deposition. According to MP2/6-311++G(2d,p) calculations, the thiol tautomer should be higher in energy by 62.5 kJ mol-1. This less stable thiol form of the compound was photochemically generated in a thione → thiol process, occurring upon UV irradiation of the matrix. Subsequently, a very slow spontaneous conversion of the thiol tautomer into the thione form was observed for the molecules isolated in Ar, Ne, n-H2 and n-D2 matrices kept at 3.5 K and in the dark. Since the thiol → thione transformation in thiourea is a process involving the dissociation of a chemical bond, the barrier for this hydrogen-atom transfer is very high (104-181 kJ mol-1). Crossing such a high potential-energy barrier at a temperature as low as 3.5 K, is possible only by hydrogen-atom tunneling. The experimentally measured time constants of this tunneling process: 52 h (Ar), 76 h (Ne), 94 h (n-H2) and 94 h (n-D2), do not differ much from one another. Hence, the dependence of the tunneling rate on the matrix environment is not drastic. The progress of the thiol → thione conversion was also monitored for Ar matrices at different temperature: 3.5 K, 9 K and 15 K. For this temperature range, the experiments revealed no detectable temperature dependence of the rate of the tunneling process.

Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2007-08-07

Details of a new density matrix-based formulation for calculating nuclear magnetic resonance chemical shifts at both Hartree-Fock and density functional theory levels are presented. For systems with a nonvanishing highest occupied molecular orbital-lowest unoccupied molecular orbital gap, the method allows us to reduce the asymptotic scaling order of the computational effort from cubic to linear, so that molecular systems with 1000 and more atoms can be tackled with today's computers. The key feature is a reformulation of the coupled-perturbed self-consistent field (CPSCF) theory in terms of the one-particle density matrix (D-CPSCF), which avoids entirely the use of canonical MOs. By means of a direct solution for the required perturbed density matrices and the adaptation of linear-scaling integral contraction schemes, the overall scaling of the computational effort is reduced to linear. A particular focus of our formulation is to ensure numerical stability when sparse-algebra routines are used to obtain an overall linear-scaling behavior.

Anatomy of a lava dome using muon radiography and electrical resistivity tomography

NASA Astrophysics Data System (ADS)

Lenat, J.

2011-12-01

For the TOMUVOL Collaboration Previous works (e.g. Tanaka et al., 2008) have demonstrated the capacity of muon radiography techniques to image the internal structure of volcanoes. The method is based on the attenuation of the flux of high energy atmospheric muons through a volcanic edifice, which is measured by a muon telescope installed at some distance from the volcano. The telescope is composed of three parallel matrices of detectors in order to record the angle of incidence of the muons. The aperture of the telescope and its resolution are determined by the distance between the matrices, their surface and their segmentation. TOMUVOL is a project, involving astroparticle and particle physicists and volcanologists, aimed at developing muon tomography of volcanoes. The ultimate goal is to construct autonomous, portable, remote controlled muon telescopes to study and monitor active volcanoes. A first experiment has been carried out on a large, 11000-year-old, trachytic dome, the Puy de Dôme, located in the French Central Massif. The telescope system is derived from particle physics experiments. The sensors are glass resistive plate chambers. The telescope has two 1 m2 and one 1/6 m2 planes. It is located 2 km away from the summit of Puy de Dôme (elevation 1465 m), at 868 m in elevation, Signals have been accumulated during several months. A high resolution LiDAR digital terrain model has been used in computing a density model of the dome, averaged along the path of the muons through the dome. In parallel, an electrical resistivity section of the dome has been obtained using a long (2.2 km) line of electrodes. The internal structure of the dome is thus described with two physical parameters (density and resistivity). This allows us to analyse jointly the results of the two types of measurements. At the time of writing, a new muon radiography campaign is being carried out from a different viewpoint. This is the first step towards a tomographic image of the volcano's internal structure. Reference: Tanaka, H. K. M., T. Nakano, S. Takahashi, J. Yoshida, M. Takeo, J. Oikawa, T. Ohminato, Y. Aoki, E. Koyama, H. Tsuji, H. Ohshima, T. Maekawa, H. Watanabe, and K. Niwa, Radiographic imaging below a volcanic crater floor with cosmic-ray muons, Am. J. Sci., 308, 843-850, 2008.

CH stretching vibration of N-methylformamide as a sensitive probe of its complexation: infrared matrix isolation and computational study.

PubMed

Sałdyka, M; Mielke, Z; Mierzwicki, K; Coussan, S; Roubin, P

2011-08-21

The complexes between trans-N-methylformamide (t-NMF) and Ar, N(2), CO, H(2)O have been studied by infrared matrix isolation spectroscopy and/or ab initio calculations. The infrared spectra of NMF/Ne, NMF/Ar and NMF/N(2)(CO,H(2)O)/Ar matrices have been measured and the effect of the complexation on the perturbation of t-NMF frequencies was analyzed. The geometries of the complexes formed between t-NMF and Ar, N(2), CO and H(2)O were optimized in two steps at the MP2/6-311++G(2d,2p) level of theory. The four structures, found for every system at this level, were reoptimized on the CP-corrected potential energy surface; both normal and CP corrected harmonic frequencies and intensities were calculated. For every optimized structure the interaction energy was partitioned according to the SAPT scheme and the topological distribution of the charge density (AIM theory) was performed. The analysis of the experimental and theoretical results indicates that the t-NMF-N(2) and CO complexes present in the matrices are stabilized by very weak N-H···N and N-H···C hydrogen bonds in which the N-H group of t-NMF serves as a proton donor. In turn, the t-NMF-H(2)O complex present in the matrix is stabilized by O-H···O(C) hydrogen bonding in which the carbonyl group of t-NMF acts as a proton acceptor. Both, the theoretical and experimental results indicate that involvement of the NH group of t-NMF in formation of very weak hydrogen bonds with the N(2) or CO molecules leads to a clearly noticeable red shift of the CH stretching wavenumber whereas engagement of the CO group as a proton acceptor triggers a blue shift of this wavenumber.

RuO2 pH Sensor with Super-Glue-Inspired Reference Electrode

PubMed Central

Wajrak, Magdalena; Alameh, Kamal

2017-01-01

A pH-sensitive RuO2 electrode coated in a commercial cyanoacrylate adhesive typically exhibits very low pH sensitivity, and could be paired with a RuO2 working electrode as a differential type pH sensor. However, such sensors display poor performance in real sample matrices. A pH sensor employing a RuO2 pH-sensitive working electrode and a SiO2-PVB junction-modified RuO2 reference electrode is developed as an alternative high-performance solution. This sensor exhibits a performance similar to that of a commercial glass pH sensor in some common sample matrices, particularly, an excellent pH sensitivity of 55.7 mV/pH, a hysteresis as low as 2.7 mV, and a drift below 2.2 mV/h. The developed sensor structure opens the way towards the development of a simple, cost effective, and robust pH sensor for pH analysis in various sample matrices. PMID:28878182

Analysis of Trace Quaternary Ammonium Compounds (QACs) in Vegetables Using Ultrasonic-Assisted Extraction and Gas Chromatography-Mass Spectrometry.

PubMed

Xiang, Lei; Wang, Xiong-Ke; Li, Yan-Wen; Huang, Xian-Pei; Wu, Xiao-Lian; Zhao, Hai-Ming; Li, Hui; Cai, Quan-Ying; Mo, Ce-Hui

2015-08-05

A reliable, sensitive, and cost-effective method was developed for determining three quaternary ammonium compounds (QACs) including dodecyltrimethylammonium chloride, cetyltrimethylammonium chloride, and didodecyldimethylammonium chloride in various vegetables using ultrasonic-assisted extraction and gas chromatography-mass spectrometry. The variety and acidity of extraction solvents, extraction times, and cleanup efficiency of sorbents were estimated to obtain an optimized procedure for extraction of the QACs in nine vegetable matrices. Excellent linearities (R(2) > 0.992) were obtained for the analytes in the nine matrices. The limits of detection and quantitation were 0.7-6.0 and 2.3-20.0 μg/kg (dry weight, dw) in various matrices, respectively. The recoveries in the nine matrices ranged from 70.5% to 108.0% with relative standard deviations below 18.0%. The developed method was applied to determine the QACs in 27 vegetable samples collected from Guangzhou in southern China, showing very high detection frequency with a concentration of 23-180 μg/kg (dw).

High-Density Signal Interface Electromagnetic Radiation Prediction for Electromagnetic Compatibility Evaluation.

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

Halligan, Matthew

Radiated power calculation approaches for practical scenarios of incomplete high- density interface characterization information and incomplete incident power information are presented. The suggested approaches build upon a method that characterizes power losses through the definition of power loss constant matrices. Potential radiated power estimates include using total power loss information, partial radiated power loss information, worst case analysis, and statistical bounding analysis. A method is also proposed to calculate radiated power when incident power information is not fully known for non-periodic signals at the interface. Incident data signals are modeled from a two-state Markov chain where bit state probabilities aremore » derived. The total spectrum for windowed signals is postulated as the superposition of spectra from individual pulses in a data sequence. Statistical bounding methods are proposed as a basis for the radiated power calculation due to the statistical calculation complexity to find a radiated power probability density function.« less

Quantum crystallography: A perspective.

PubMed

Massa, Lou; Matta, Chérif F

2018-06-30

Extraction of the complete quantum mechanics from X-ray scattering data is the ultimate goal of quantum crystallography. This article delivers a perspective for that possibility. It is desirable to have a method for the conversion of X-ray diffraction data into an electron density that reflects the antisymmetry of an N-electron wave function. A formalism for this was developed early on for the determination of a constrained idempotent one-body density matrix. The formalism ensures pure-state N-representability in the single determinant sense. Applications to crystals show that quantum mechanical density matrices of large molecules can be extracted from X-ray scattering data by implementing a fragmentation method termed the kernel energy method (KEM). It is shown how KEM can be used within the context of quantum crystallography to derive quantum mechanical properties of biological molecules (with low data-to-parameters ratio). © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Pair Formation of Hard Core Bosons in Flat Band Systems

NASA Astrophysics Data System (ADS)

Mielke, Andreas

2018-05-01

Hard core bosons in a large class of one or two dimensional flat band systems have an upper critical density, below which the ground states can be described completely. At the critical density, the ground states are Wigner crystals. If one adds a particle to the system at the critical density, the ground state and the low lying multi particle states of the system can be described as a Wigner crystal with an additional pair of particles. The energy band for the pair is separated from the rest of the multi-particle spectrum. The proofs use a Gerschgorin type of argument for block diagonally dominant matrices. In certain one-dimensional or tree-like structures one can show that the pair is localised, for example in the chequerboard chain. For this one-dimensional system with periodic boundary condition the energy band for the pair is flat, the pair is localised.

Removal of chloropyrifos ethyl, tetradifon and chlorothalonil pesticide residues from citrus by using ozone.

PubMed

Kusvuran, Erdal; Yildirim, Deniz; Mavruk, Funda; Ceyhan, Mehmet

2012-11-30

The removal of chloropyrifos ethyl, tetradifon and chlorothalonil pesticide residues from the lemon, orange and grapefruit matrices were achieved by ozonation. All of chlorothalonil residues adsorbed onto the orange matrix were completely removed after 5 min ozonation. The highest removal percentages of tetradifon and chloropyrifos ethyl were achieved as 98.6 and 94.2%, respectively for the lemon and grapefruit matrices. All of diffused chlorothalonil and chloropyrifos ethyl residues were completely removed from both orange and grapefruit matrices after 5 min ozonation. Increasing of applied ozone dosage was not significantly effect on the removal percentages of pesticides whereas increasing of ozonation temperature caused a negative effect on the removal percentages of pesticides. The washing of the matrices with tap water was not as effective as ozonation in the removal of residual pesticides. Our results show that ozone treatment has a great potential for removing of residual pesticides from lemon, orange and grapefruit matrices. Copyright © 2012 Elsevier B.V. All rights reserved.

Self-propagating high-temperature synthesis of Ce-bearing zirconolite-rich minerals using Ca(NO3)2 as the oxidant

NASA Astrophysics Data System (ADS)

Zhang, Kuibao; Wen, Guanjun; Yin, Dan; Zhang, Haibin

2015-12-01

Synroc is recognized as the second generation waste form for the immobilization of high-level radioactive waste (HLW). Zirconolite-rich (CaZrTi2O7) Synroc minerals were attempted by self-propagating high-temperature synthesis (SHS) using Fe2O3, CrO3, Ca(NO3)2 as the oxidants and Ti as the reductant. All designed reactions were ignited and sustained using Ca(NO3)2 as the oxidant, and zirconolite-rich ceramic matrices were successfully prepared with pyrochlore (Ca2Ti2O6), perovskite (CaTiO3) and rutile (TiO2) as the minor phases. The sample CN-4, which was designed using Ca(NO3)2 as the oxidant with TiO2/Ti ratio of 7:9, was readily solidified with density of 4.62 g/cm3 and Vickers hardness of 1052 HV. CeO2 was successfully stabilized by the CN-4 sample with resultant phase constituent of 2M-CaZrTi2O7 and CaTiO3.

First principles calculation of thermo-mechanical properties of thoria using Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

Malakkal, Linu; Szpunar, Barbara; Zuniga, Juan Carlos; Siripurapu, Ravi Kiran; Szpunar, Jerzy A.

2016-05-01

In this work, we have used Quantum ESPRESSO (QE), an open source first principles code, based on density-functional theory, plane waves, and pseudopotentials, along with quasi-harmonic approximation (QHA) to calculate the thermo-mechanical properties of thorium dioxide (ThO2). Using Python programming language, our group developed qe-nipy-advanced, an interface to QE, which can evaluate the structural and thermo-mechanical properties of materials. We predicted the phonon contribution to thermal conductivity (kL) using the Slack model. We performed the calculations within local density approximation (LDA) and generalized gradient approximation (GGA) with the recently proposed version for solids (PBEsol). We employed a Monkhorst-Pack 5 × 5 × 5 k-points mesh in reciprocal space with a plane wave cut-off energy of 150 Ry to obtain the convergence of the structure. We calculated the dynamical matrices of the lattice on a 4 × 4 × 4 mesh. We have predicted the heat capacity, thermal expansion and the phonon contribution to thermal conductivity, as a function of temperature up to 1400K, and compared them with the previous work and known experimental results.

Affinity chromatography matrices for depletion and purification of casein glycomacropeptide from bovine whey.

PubMed

Baieli, María F; Urtasun, Nicolás; Martinez, María J; Hirsch, Daniela B; Pilosof, Ana M R; Miranda, María V; Cascone, Osvaldo; Wolman, Federico J

2017-01-01

Casein glycomacropeptide (CMP) is a 64- amino acid peptide found in cheese whey, which is released after κ-casein specific cleavage by chymosin. CMP lacks aromatic amino acids, a characteristic that makes it usable as a nutritional supplement for people with phenylketonuria. CMP consists of two nonglycosylated isoforms (aCMP A and aCMP B) and its different glycosylated forms (gCMP A and gCMP B). The most predominant carbohydrate of gCMP is N-acetylneuraminic acid (sialic acid). Here, we developed a CMP purification process based on the affinity of sialic acid for wheat germ agglutinin (WGA). After formation of chitosan beads and adsorption of WGA, the agglutinin was covalently attached with glutaraldehyde. Two matrices with different WGA density were assayed for CMP adsorption. Maximum adsorption capacities were calculated according to the Langmuir model from adsorption isotherms developed at pH 7.0, being 137.0 mg/g for the matrix with the best performance. In CMP reduction from whey, maximum removal percentage was 79% (specifically 33.7% of gCMP A and B, 75.8% of aCMP A, and 93.9% of aCMP B). The CMP was recovered as an aggregate with an overall yield of 64%. Therefore, the matrices developed are promising for CMP purification from cheese whey. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 33:171-180, 2017. © 2016 American Institute of Chemical Engineers.

On Statistics of Bi-Orthogonal Eigenvectors in Real and Complex Ginibre Ensembles: Combining Partial Schur Decomposition with Supersymmetry

NASA Astrophysics Data System (ADS)

Fyodorov, Yan V.

2018-06-01

We suggest a method of studying the joint probability density (JPD) of an eigenvalue and the associated `non-orthogonality overlap factor' (also known as the `eigenvalue condition number') of the left and right eigenvectors for non-selfadjoint Gaussian random matrices of size {N× N} . First we derive the general finite N expression for the JPD of a real eigenvalue {λ} and the associated non-orthogonality factor in the real Ginibre ensemble, and then analyze its `bulk' and `edge' scaling limits. The ensuing distribution is maximally heavy-tailed, so that all integer moments beyond normalization are divergent. A similar calculation for a complex eigenvalue z and the associated non-orthogonality factor in the complex Ginibre ensemble is presented as well and yields a distribution with the finite first moment. Its `bulk' scaling limit yields a distribution whose first moment reproduces the well-known result of Chalker and Mehlig (Phys Rev Lett 81(16):3367-3370, 1998), and we provide the `edge' scaling distribution for this case as well. Our method involves evaluating the ensemble average of products and ratios of integer and half-integer powers of characteristic polynomials for Ginibre matrices, which we perform in the framework of a supersymmetry approach. Our paper complements recent studies by Bourgade and Dubach (The distribution of overlaps between eigenvectors of Ginibre matrices, 2018. arXiv:1801.01219).

A fluorescent colorimetric pH sensor and the influences of matrices on sensing performances

PubMed Central

Tian, Yanqing; Fuller, Emily; Klug, Summer; Lee, Fred; Su, Fengyu; Zhang, Liqiang; Chao, Shih-hui; Meldrum, Deirdre R.

2013-01-01

A fluorescent colorimetric pH sensor was developed by a polymerization of a monomeric fluorescein based green emitter (SM1) with a monomeric 2-dicyanomethylene-3-cyano-4,5,5-trimethyl-2,5-dihydrofuran derived red emitter (SM2) in poly(2-hydroxyethyl methacrylate)-co-polyacrylamide (PHEMA-co-PAM) matrices. Polymerized SM1 (PSM1) in the polymer matrices showed bright emissions at basic conditions and weak emissions at acidic conditions. Polymerized SM2 (PSM2) in the polymer matrices exhibited a vastly different response when compared to PSM1. The emissions of PSM2 are stronger under acidic conditions than those under basic conditions. When SM1 and SM2 were polymerized in the same polymer matrix, a dual emission sensor acting as a ratiometric pH sensor (PSM1,2) was successfully developed. Because the PSM1 and PSM2 exhibited different pH responses and separated emission windows, the changes in the emission colors were clearly observed in their dual color sensor of PSM1,2, which changed emission colors dramatically from green at pH 7 to red at pH 4, which was detected visually and/or by using a color camera under an excitation of 488 nm. In addition to the development of the dual color ratiometric pH sensor, we also studied the effects of different matrix compositions, crosslinkers, and charges on the reporting capabilities of the sensors (sensitivity and pKa). PMID:24078772

A fluorescent colorimetric pH sensor and the influences of matrices on sensing performances.

PubMed

Tian, Yanqing; Fuller, Emily; Klug, Summer; Lee, Fred; Su, Fengyu; Zhang, Liqiang; Chao, Shih-Hui; Meldrum, Deirdre R

2013-10-01

A fluorescent colorimetric pH sensor was developed by a polymerization of a monomeric fluorescein based green emitter ( SM1 ) with a monomeric 2-dicyanomethylene-3-cyano-4,5,5-trimethyl-2,5-dihydrofuran derived red emitter ( SM2 ) in poly(2-hydroxyethyl methacrylate)- co -polyacrylamide (PHEMA-co-PAM) matrices. Polymerized SM1 ( PSM1 ) in the polymer matrices showed bright emissions at basic conditions and weak emissions at acidic conditions. Polymerized SM2 ( PSM2 ) in the polymer matrices exhibited a vastly different response when compared to PSM1 . The emissions of PSM2 are stronger under acidic conditions than those under basic conditions. When SM1 and SM2 were polymerized in the same polymer matrix, a dual emission sensor acting as a ratiometric pH sensor ( PSM1,2 ) was successfully developed. Because the PSM1 and PSM2 exhibited different pH responses and separated emission windows, the changes in the emission colors were clearly observed in their dual color sensor of PSM1,2 , which changed emission colors dramatically from green at pH 7 to red at pH 4, which was detected visually and/or by using a color camera under an excitation of 488 nm. In addition to the development of the dual color ratiometric pH sensor, we also studied the effects of different matrix compositions, crosslinkers, and charges on the reporting capabilities of the sensors (sensitivity and p K a ).

Fibonacci Identities, Matrices, and Graphs

ERIC Educational Resources Information Center

Huang, Danrun

2005-01-01

General strategies used to help discover, prove, and generalize identities for Fibonacci numbers are described along with some properties about the determinants of square matrices. A matrix proof for identity (2) that has received immense attention from many branches of mathematics, like linear algebra, dynamical systems, graph theory and others…

Electronic and magnetic properties of Ni nanoparticles embedded in various organic semiconductor matrices.

PubMed

Bräuer, Björn; Vaynzof, Yana; Zhao, Wei; Kahn, Antoine; Li, Wen; Zahn, Dietrich R T; Fernández, César de Julián; Sangregorio, Claudio; Salvan, Georgeta

2009-04-09

Ni nanoparticles with a size distribution from 2 to 6 nm, embedded in various organic matrices, were fabricated in ultrahigh vacuum. For this purpose metal free and Ni phthalocyanine, fullerene C(60), and pentacene were coevaporated with Ni. When coevaporated, Ni and H(2)Pc react, leading to the formation of NiPc and Ni nanoparticles. The molecular structure of the matrix was found to have negligible effect on the size of the nanoparticles but to influence the magnetic anisotropy of the nanoparticles: Ni nanoparticles formed in the buckyball matrix have a cubic symmetry, while nanoparticles formed in matrices consisting of planar molecules exhibit a uniaxial symmetry. After exposure to atmosphere, photoelectron spectroscopy investigations demonstrate the presence of metallic Ni nanoparticles accompanied by Ni oxide and the existence of a charge transfer from the organic matrix to the particles in all investigated systems. The oxidized Ni nanoparticles exhibit a larger magnetic anisotropy compared to the freshly prepared particles which show superparamagnetic properties above 17 K. Moreover, photoelectron spectroscopy was used to probe the oxidation process of the Ni nanoparticles in different organic matrices. It could thus be shown that a matrix consisting of spherical molecules like C(60) prevent the particles much better from oxidation compared to matrices of flat molecules.

Eigenvalue density of cross-correlations in Sri Lankan financial market

NASA Astrophysics Data System (ADS)

Nilantha, K. G. D. R.; Ranasinghe; Malmini, P. K. C.

2007-05-01

We apply the universal properties with Gaussian orthogonal ensemble (GOE) of random matrices namely spectral properties, distribution of eigenvalues, eigenvalue spacing predicted by random matrix theory (RMT) to compare cross-correlation matrix estimators from emerging market data. The daily stock prices of the Sri Lankan All share price index and Milanka price index from August 2004 to March 2005 were analyzed. Most eigenvalues in the spectrum of the cross-correlation matrix of stock price changes agree with the universal predictions of RMT. We find that the cross-correlation matrix satisfies the universal properties of the GOE of real symmetric random matrices. The eigen distribution follows the RMT predictions in the bulk but there are some deviations at the large eigenvalues. The nearest-neighbor spacing and the next nearest-neighbor spacing of the eigenvalues were examined and found that they follow the universality of GOE. RMT with deterministic correlations found that each eigenvalue from deterministic correlations is observed at values, which are repelled from the bulk distribution.

A general algorithm for peak-tracking in multi-dimensional NMR experiments.

PubMed

Ravel, P; Kister, G; Malliavin, T E; Delsuc, M A

2007-04-01

We present an algorithmic method allowing automatic tracking of NMR peaks in a series of spectra. It consists in a two phase analysis. The first phase is a local modeling of the peak displacement between two consecutive experiments using distance matrices. Then, from the coefficients of these matrices, a value graph containing the a priori set of possible paths used by these peaks is generated. On this set, the minimization under constraint of the target function by a heuristic approach provides a solution to the peak-tracking problem. This approach has been named GAPT, standing for General Algorithm for NMR Peak Tracking. It has been validated in numerous simulations resembling those encountered in NMR spectroscopy. We show the robustness and limits of the method for situations with many peak-picking errors, and presenting a high local density of peaks. It is then applied to the case of a temperature study of the NMR spectrum of the Lipid Transfer Protein (LTP).

Hierarchical Nearest-Neighbor Gaussian Process Models for Large Geostatistical Datasets.

PubMed

Datta, Abhirup; Banerjee, Sudipto; Finley, Andrew O; Gelfand, Alan E

2016-01-01

Spatial process models for analyzing geostatistical data entail computations that become prohibitive as the number of spatial locations become large. This article develops a class of highly scalable nearest-neighbor Gaussian process (NNGP) models to provide fully model-based inference for large geostatistical datasets. We establish that the NNGP is a well-defined spatial process providing legitimate finite-dimensional Gaussian densities with sparse precision matrices. We embed the NNGP as a sparsity-inducing prior within a rich hierarchical modeling framework and outline how computationally efficient Markov chain Monte Carlo (MCMC) algorithms can be executed without storing or decomposing large matrices. The floating point operations (flops) per iteration of this algorithm is linear in the number of spatial locations, thereby rendering substantial scalability. We illustrate the computational and inferential benefits of the NNGP over competing methods using simulation studies and also analyze forest biomass from a massive U.S. Forest Inventory dataset at a scale that precludes alternative dimension-reducing methods. Supplementary materials for this article are available online.

Hierarchical Nearest-Neighbor Gaussian Process Models for Large Geostatistical Datasets

PubMed Central

Datta, Abhirup; Banerjee, Sudipto; Finley, Andrew O.; Gelfand, Alan E.

2018-01-01

Spatial process models for analyzing geostatistical data entail computations that become prohibitive as the number of spatial locations become large. This article develops a class of highly scalable nearest-neighbor Gaussian process (NNGP) models to provide fully model-based inference for large geostatistical datasets. We establish that the NNGP is a well-defined spatial process providing legitimate finite-dimensional Gaussian densities with sparse precision matrices. We embed the NNGP as a sparsity-inducing prior within a rich hierarchical modeling framework and outline how computationally efficient Markov chain Monte Carlo (MCMC) algorithms can be executed without storing or decomposing large matrices. The floating point operations (flops) per iteration of this algorithm is linear in the number of spatial locations, thereby rendering substantial scalability. We illustrate the computational and inferential benefits of the NNGP over competing methods using simulation studies and also analyze forest biomass from a massive U.S. Forest Inventory dataset at a scale that precludes alternative dimension-reducing methods. Supplementary materials for this article are available online. PMID:29720777

Breast density characterization using texton distributions.

PubMed

Petroudi, Styliani; Brady, Michael

2011-01-01

Breast density has been shown to be one of the most significant risks for developing breast cancer, with women with dense breasts at four to six times higher risk. The Breast Imaging Reporting and Data System (BI-RADS) has a four class classification scheme that describes the different breast densities. However, there is great inter and intra observer variability among clinicians in reporting a mammogram's density class. This work presents a novel texture classification method and its application for the development of a completely automated breast density classification system. The new method represents the mammogram using textons, which can be thought of as the building blocks of texture under the operational definition of Leung and Malik as clustered filter responses. The new proposed method characterizes the mammographic appearance of the different density patterns by evaluating the texton spatial dependence matrix (TDSM) in the breast region's corresponding texton map. The TSDM is a texture model that captures both statistical and structural texture characteristics. The normalized TSDM matrices are evaluated for mammograms from the different density classes and corresponding texture models are established. Classification is achieved using a chi-square distance measure. The fully automated TSDM breast density classification method is quantitatively evaluated on mammograms from all density classes from the Oxford Mammogram Database. The incorporation of texton spatial dependencies allows for classification accuracy reaching over 82%. The breast density classification accuracy is better using texton TSDM compared to simple texton histograms.

Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory.

PubMed

Pastore, Mariachiara; Assfeld, Xavier; Mosconi, Edoardo; Monari, Antonio; Etienne, Thibaud

2017-07-14

We report a theoretical study on the analysis of the relaxed one-particle difference density matrix characterizing the passage from the ground to the excited state of a molecular system, as obtained from time-dependent density functional theory. In particular, this work aims at using the physics contained in the so-called Z-vector, which differentiates between unrelaxed and relaxed difference density matrices to analyze excited states' nature. For this purpose, we introduce novel quantum-mechanical quantities, based on the detachment/attachment methodology, for analysing the Z-vector transformation for different molecules and density functional theory functionals. A derivation pathway of these novel descriptors is reported, involving a numerical integration to be performed in the Euclidean space on the density functions. This topological analysis is then applied to two sets of chromophores, and the correlation between the level of theory and the behavior of our descriptors is properly rationalized. In particular, the effect of range-separation on the relaxation amplitude is discussed. The relaxation term is finally shown to be system-specific (for a given level of theory) and independent of the number of electrons (i.e., the relaxation amplitude is not simply the result of a collective phenomenon).

Inkjet-printed gold nanoparticle surfaces for the detection of low molecular weight biomolecules by laser desorption/ionization mass spectrometry.

PubMed

Marsico, Alyssa L M; Creran, Brian; Duncan, Bradley; Elci, S Gokhan; Jiang, Ying; Onasch, Timothy B; Wormhoudt, Joda; Rotello, Vincent M; Vachet, Richard W

2015-11-01

Effective detection of low molecular weight compounds in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry (MS) is often hindered by matrix interferences in the low m/z region of the mass spectrum. Here, we show that monolayer-protected gold nanoparticles (AuNPs) can serve as alternate matrices for the very sensitive detection of low molecular weight compounds such as amino acids. Amino acids can be detected at low fmol levels with minimal interferences by properly choosing the AuNP deposition method, density, size, and monolayer surface chemistry. By inkjet-printing AuNPs at various densities, we find that AuNP clusters are essential for obtaining the greatest sensitivity. Graphical Abstract ᅟ.

A full-potential approach to the relativistic single-site Green's function

DOE PAGES

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; ...

2016-07-07

One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potentialmore » effects in group V elements and noble metals are thoroughly investigated.« less

Effectiveness of Hydraulic Parameterization Strategies for Simulating Moisture Dynamics in a Deep Semi-Arid Vadose Zone

NASA Astrophysics Data System (ADS)

Zhang, Y.; Schaap, M. G.

2012-12-01

Over the past fifteen years, the University of Arizona has carried out four controlled infiltration experiments in a 3600 m2, 15 meter deep vadose zone (Maricopa, Arizona) in which the evolution of moisture content (9 wells, 25 cm resolution), and matric potential (27 locations) was monitored and the subsurface stratigraphy, texture (1042 samples), and bulk density (251 samples) was characterized. In order to simulate the subsurface moisture dynamics it is necessary to define the 3D structure of the subsurface hydraulic characteristics (i.e. moisture retention and hydraulic functions). Several simple to complex strategies are possible ranging from stratigraphy based layering using hydraulic parameters derived from core samples to sophisticated numerical inversions based on 3D geostatistics and site-specific pedotransfer functions. A range of approaches will be evaluated on objective metrics that quantify how well the observed moisture dynamics are matched by simulations. We will evaluate the worth of auxiliary data such as observed matric potentials and quantity the number of texture samples needed to arrive at effective descriptions of subsurface structure. In addition, we will discuss more subjective metrics that evaluate the relative effort involved and estimate monetary cost of each method. While some of the results will only be valid for the studied site, some general conclusions will be possible about the effectiveness of particular methods for other semi-arid sites.

The Use of Sparse Direct Solver in Vector Finite Element Modeling for Calculating Two Dimensional (2-D) Magnetotelluric Responses in Transverse Electric (TE) Mode

NASA Astrophysics Data System (ADS)

Yihaa Roodhiyah, Lisa’; Tjong, Tiffany; Nurhasan; Sutarno, D.

2018-04-01

The late research, linear matrices of vector finite element in two dimensional(2-D) magnetotelluric (MT) responses modeling was solved by non-sparse direct solver in TE mode. Nevertheless, there is some weakness which have to be improved especially accuracy in the low frequency (10-3 Hz-10-5 Hz) which is not achieved yet and high cost computation in dense mesh. In this work, the solver which is used is sparse direct solver instead of non-sparse direct solverto overcome the weaknesses of solving linear matrices of vector finite element metod using non-sparse direct solver. Sparse direct solver will be advantageous in solving linear matrices of vector finite element method because of the matrix properties which is symmetrical and sparse. The validation of sparse direct solver in solving linear matrices of vector finite element has been done for a homogen half-space model and vertical contact model by analytical solution. Thevalidation result of sparse direct solver in solving linear matrices of vector finite element shows that sparse direct solver is more stable than non-sparse direct solver in computing linear problem of vector finite element method especially in low frequency. In the end, the accuracy of 2D MT responses modelling in low frequency (10-3 Hz-10-5 Hz) has been reached out under the efficient allocation memory of array and less computational time consuming.

Cluster Matrices for Health Occupations. Education for Employment Task Lists.

ERIC Educational Resources Information Center

Lathrop, Janice

These cluster matrices provide duties and tasks that form the basis of instructional content for secondary, postsecondary, and adult training programs for health occupations. The eight clusters (and the job titles included in each cluster) are as follows: (1) dental assisting (dental assistant); (2) dental laboratory technology (dental laboratory…

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea.

PubMed

West, Aaron C; Schmidt, Michael W; Gordon, Mark S; Ruedenberg, Klaus

2015-10-15

The analysis of molecular electron density matrices in terms of quasi-atomic orbitals, which was developed in previous investigations, is quantitatively exemplified by a detailed application to the urea molecule. The analysis is found to identify strong and weak covalent bonding interactions as well as intramolecular charge transfers. It yields a qualitative as well as quantitative ab initio description of the bonding structure of this molecule, which raises questions regarding some traditional rationalizations.

Study of a monogamous entanglement measure for three-qubit quantum systems

NASA Astrophysics Data System (ADS)

Li, Qiting; Cui, Jianlian; Wang, Shuhao; Long, Gui-Lu

2016-06-01

The entanglement quantification and classification of multipartite quantum states is an important research area in quantum information. In this paper, in terms of the reduced density matrices corresponding to all possible partitions of the entire system, a bounded entanglement measure is constructed for arbitrary-dimensional multipartite quantum states. In particular, for three-qubit quantum systems, we prove that our entanglement measure satisfies the relation of monogamy. Furthermore, we present a necessary condition for characterizing maximally entangled states using our entanglement measure.

Transformation matrices between non-linear and linear differential equations

NASA Technical Reports Server (NTRS)

Sartain, R. L.

1983-01-01

In the linearization of systems of non-linear differential equations, those systems which can be exactly transformed into the second order linear differential equation Y"-AY'-BY=0 where Y, Y', and Y" are n x 1 vectors and A and B are constant n x n matrices of real numbers were considered. The 2n x 2n matrix was used to transform the above matrix equation into the first order matrix equation X' = MX. Specially the matrix M and the conditions which will diagonalize or triangularize M were studied. Transformation matrices P and P sub -1 were used to accomplish this diagonalization or triangularization to return to the solution of the second order matrix differential equation system from the first order system.

D2O clusters isolated in rare-gas solids: Dependence of infrared spectrum on concentration, deposition rate, heating temperature, and matrix material

NASA Astrophysics Data System (ADS)

Shimazaki, Yoichi; Arakawa, Ichiro; Yamakawa, Koichiro

2018-04-01

The infrared absorption spectra of D2O monomers and clusters isolated in rare-gas matrices were systematically reinvestigated under the control of the following factors: the D2O concentration, deposition rate, heating temperature, and rare-gas species. We clearly show that the cluster-size distribution is dependent on not only the D2O concentration but also the deposition rate of a sample; as the rate got higher, smaller clusters were preferentially formed. Under the heating procedures at different temperatures, the cluster-size growth was successfully observed. Since the monomer diffusion was not enough to balance the changes in the column densities of the clusters, the dimer diffusion was likely to contribute the cluster growth. The frequencies of the bonded-OD stretches of (D2O)k with k = 2-6 were almost linearly correlated with the square root of the critical temperature of the matrix material. Additional absorption peaks of (D2O)2 and (D2O)3 in a Xe matrix were assigned to the species trapped in tight accommodation sites.

Theoretical analysis of compatibility of several reinforcement materials with NiAl and FeAl matrices

NASA Technical Reports Server (NTRS)

Misra, Ajay K.

1989-01-01

Several potential reinforcement materials were assessed for their chemical, coefficient of thermal expansion (CTE), and mechanical compatibility with the intermetallic matrices based on NiAl and FeAl. Among the ceramic reinforcement materials, Al2O3, TiC, and TiB2, appear to be the optimum choices for NiAl and FeAl matrices. However, the problem of CTE mismatch with the matrix needs to be solved for these three reinforcement materials. Beryllium-rich intermetallic compounds can be considered as potential reinforcement materials provided suitable reaction barrier coatings can be developed for these. Based on preliminary thermodynamic calculations, Sc2O3 and TiC appear to be suitable as reaction barrier coatings for the beryllides. Several reaction barrier coatings are also suggested for the currently available SiC fibers.

Periodic GMP Matrices

NASA Astrophysics Data System (ADS)

Eichinger, Benjamin

2016-07-01

We recall criteria on the spectrum of Jacobi matrices such that the corresponding isospectral torus consists of periodic operators. Motivated by those known results for Jacobi matrices, we define a new class of operators called GMP matrices. They form a certain Generalization of matrices related to the strong Moment Problem. This class allows us to give a parametrization of almost periodic finite gap Jacobi matrices by periodic GMP matrices. Moreover, due to their structural similarity we can carry over numerous results from the direct and inverse spectral theory of periodic Jacobi matrices to the class of periodic GMP matrices. In particular, we prove an analogue of the remarkable ''magic formula'' for this new class.

Influence of Poly(L-Lactic Acid) Nanofibers and BMP-2–Containing Poly(L-Lactic Acid) Nanofibers on Growth and Osteogenic Differentiation of Human Mesenchymal Stem Cells

PubMed Central

Schofer, Markus D.; Fuchs-Winkelmann, Susanne; Gräbedünkel, Christian; Wack, Christina; Dersch, Roland; Rudisile, Markus; Wendorff, Joachim H.; Greiner, Andreas; Paletta, Jürgen R. J.; Boudriot, Ulrich

2008-01-01

The aim of this study was to characterize synthetic poly-(L-lactic acid) (PLLA) nanofibers concerning their ability to promote growth and osteogenic differentiation of stem cells in vitro, as well as to test their suitability as a carrier system for growth factors. Fiber matrices composed of PLLA or BMP-2–incorporated PLLA were seeded with human mesenchymal stem cells and cultivated over a period of 22 days under growth and osteoinductive conditions, and analyzed during the course of culture, with respect to gene expression of alkaline phosphatase (ALP), osteocalcin (OC), and collagen I (COL-I). Furthermore, COL-I and OC deposition, as well as cell densities and proliferation, were analyzed using fluorescence microscopy. Although the presence of nanofibers diminished the dexamethasone-induced proliferation, there were no differences in cell densities or deposition of either COL-I or OC after 22 days of culture. The gene expression of ALP, OC, and COL-I decreased in the initial phase of cell cultivation on PLLA nanofibers as compared to cover slip control, but normalized during the course of cultivation. The initial down-regulation was not observed when BMP-2 was directly incorporated into PLLA nanofibers by electrospinning, indicating that growth factors like BMP-2 might survive the spinning process in a bioactive form. PMID:19112539

Hurwitz numbers and products of random matrices

NASA Astrophysics Data System (ADS)

Orlov, A. Yu.

2017-09-01

We study multimatrix models, which may be viewed as integrals of products of tau functions depending on the eigenvalues of products of random matrices. We consider tau functions of the two-component Kadomtsev-Petviashvili (KP) hierarchy (semi-infinite relativistic Toda lattice) and of the B-type KP (BKP) hierarchy introduced by Kac and van de Leur. Such integrals are sometimes tau functions themselves. We consider models that generate Hurwitz numbers HE,F, where E is the Euler characteristic of the base surface and F is the number of branch points. We show that in the case where the integrands contain the product of n > 2 matrices, the integral generates Hurwitz numbers with E ≤ 2 and F ≤ n+2. Both the numbers E and F depend both on n and on the order of the factors in the matrix product. The Euler characteristic E can be either an even or an odd number, i.e., it can match both orientable and nonorientable (Klein) base surfaces depending on the presence of the tau function of the BKP hierarchy in the integrand. We study two cases, the products of complex and the products of unitary matrices.

Hydrazide and hydrazine reagents as reactive matrices for MALDI-MS to detect gaseous aldehydes.

PubMed

Shigeri, Yasushi; Ikeda, Shinya; Yasuda, Akikazu; Ando, Masanori; Sato, Hiroaki; Kinumi, Tomoya

2014-08-01

The reagents 19 hydrazide and 14 hydrazine were examined to function as reactive matrices for matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) to detect gaseous aldehydes. Among them, two hydrazide (2-hydroxybenzohydrazide and 3-hydroxy-2-naphthoic acid hydrazide) and two hydrazine reagents [2-hydrazinoquinoline and 2,4-dinitrophenylhydrazine (DNPH)] were found to react efficiently with carbonyl groups of gaseous aldehydes (formaldehyde, acetaldehyde and propionaldehyde); these are the main factors for sick building syndrome and operate as reactive matrices for MALDI-MS. Results from accurate mass measurements by JMS-S3000 Spiral-TOF suggested that protonated ion peaks corresponding to [M + H](+) from the resulting derivatives were observed in all cases with the gaseous aldehydes in an incubation, time-dependent manner. The two hydrazide and two hydrazine reagents all possessed absorbances at 337 nm (wavelength of MALDI nitrogen laser), with, significant electrical conductivity of the matrix crystal and functional groups, such as hydroxy group and amino group, being important for desorption/ionization efficiency in MALDI-MS. To our knowledge, this is the first report that gaseous molecules could be derivatized and detected directly in a single step by MALDI-MS using novel reactive matrices that were derivatizing agents with the ability to enhance desorption/ionization efficiency. Copyright © 2014 John Wiley & Sons, Ltd.

Cell-Adhesive Matrices Composed of RGD Peptide-Displaying M13 Bacteriophage/Poly(lactic-co-glycolic acid) Nanofibers Beneficial to Myoblast Differentiation.

PubMed

Shin, Yong Cheol; Lee, Jong Ho; Jin, Linhua; Kim, Min Jeong; Kim, Chuntae; Hong, Suck Won; Oh, Jin Woo; Han, Dong-Wook

2015-10-01

Recently, there has been considerable effort to develop suitable scaffolds for tissue engineering applications. Cell adhesion is a prerequisite for cells to survive. In nature, the extracellular matrix (ECM) plays this role. Therefore, an ideal scaffold should be structurally similar to the natural ECM and have biocompatibility and biodegradability. In addition, the scaffold should have biofunctionality, which provides the potent ability to enhance the cellular behaviors, such as adhesion, proliferation and differentiation. This study concentrates on fabricating cell-adhesive matrices composed of RGD peptide-displaying M13 bacteriophage (RGD-M13 phage) and poly(lactic-co-glycolic acid, PLGA) nanofibers. Long rod-shaped M13 bacteriophages are non-toxic and can express many desired proteins on their surface. A genetically engineered M13 phage was constructed to display RGD peptides on its surface. PLGA is a biodegradable polymer with excellent biocompatibility and suitable physicochemical property for adhesive matrices. In this study, RGD-M13 phage/PLGA hybrid nanofiber matrices were fabricated by electrospinning. The physicochemical properties of these matrices were characterized by scanning electron microscopy, atomic force microscopy, Raman spectroscopy, and contact angle measurement. In addition, the cellular behaviors, such as the initial attachment, proliferation and differentiation, were analyzed by a CCK-8 assay and immunofluorescence staining to evaluate the potential application of these matrices to tissue engineering scaffolds. The RGD-M13 phage/PLGA nanofiber matrices could enhance the cellular behaviors and promote the differentiation of C2C12 myoblasts. These results suggest that the RGD-M13 phage/PLGA nanofiber matrices are beneficial to myoblast differentiation and can serve as effective tissue engineering scaffolds.

The infrared spectrum of matrix isolated hydrogen and deuterium

NASA Technical Reports Server (NTRS)

Warren, J. A.; Smith, G. R.; Guillory, W. A.

1980-01-01

The induced infrared spectra of H2 and D2, trapped in matrices of Ar, Kr, N2, CO, have been investigated. It is found that in Ar and Kr, the pure rotation spectrum is always readily observable. Portions of the fundamental region, however, are induced by impurities, while the entire spectrum is impurity induced in N2 matrices. These results are discussed in light of a recent Raman study of this system, and in comparison with several single crystal studies. Effective rotational and vibrational constants for matrix isolated H2 are also given.

Multimodal approach to characterization of hydrophilic matrices manufactured by wet and dry granulation or direct compression methods.

PubMed

Kulinowski, Piotr; Woyna-Orlewicz, Krzysztof; Obrał, Jadwiga; Rappen, Gerd-Martin; Haznar-Garbacz, Dorota; Węglarz, Władysław P; Jachowicz, Renata; Wyszogrodzka, Gabriela; Klaja, Jolanta; Dorożyński, Przemysław P

2016-02-29

The purpose of the research was to investigate the effect of the manufacturing process of the controlled release hydrophilic matrix tablets on their hydration behavior, internal structure and drug release. Direct compression (DC) quetiapine hemifumarate matrices and matrices made of powders obtained by dry granulation (DG) and high shear wet granulation (HS) were prepared. They had the same quantitative composition and they were evaluated using X-ray microtomography, magnetic resonance imaging and biorelevant stress test dissolution. Principal results concerned matrices after 2 h of hydration: (i) layered structure of the DC and DG hydrated tablets with magnetic resonance image intensity decreasing towards the center of the matrix was observed, while in HS matrices layer of lower intensity appeared in the middle of hydrated part; (ii) the DC and DG tablets retained their core and consequently exhibited higher resistance to the physiological stresses during simulation of small intestinal passage than HS formulation. Comparing to DC, HS granulation changed properties of the matrix in terms of hydration pattern and resistance to stress in biorelevant dissolution apparatus. Dry granulation did not change these properties-similar hydration pattern and dissolution in biorelevant conditions were observed for DC and DG matrices. Copyright © 2015 Elsevier B.V. All rights reserved.

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

Peric, A.D.

Powder and granules of the high density polyethylene (PEHD) were used to prepare mortar based matrices for immobilization of radioactive waste materials containing {sup 137}Cs, as well as containers for solidified radioactive waste form. Seven types of matrices, differ due to the percentage of granules and filler material added, were investigated. PEHD powder and granules were added to mortar matrix preparations with the objective of improving physico-chemical characteristics of the radwaste-mortar matrix mixtures, in particular the leach-rate of the immobilized radionuclide, as well as mechanical characteristics either of mortar matrix and container. In this paper, only mechanical strength aspect ofmore » the investigated mortar and concrete container formulations, is presented. The equivalent diameter of the PEHD granules used was 2.0 mm. PEHD granules were used to replace 100 volume percent of stone granules, sifted size of 2.0 mm, normally used in the matrix preparation, in order to decrease the porosity and density of the mortar matrix and to avoid segregation of the stone particles at the bottom of the immobilized radioactive waste cylindrical form. PEHD powder, particle size of 250 micrometer, was added as filler to the mortar formulation, replacing 5, 8 and 10 wt% of the total cement weight in matrix formulation and 15 and 18 wt% of the total cement weight in container formulation. Cured samples were investigated on mechanical strength, using 150 MPa hydraulic press, in order to determine influence of added polyethylene granules and powder on samples resistance to mechanical forces that solidified waste materials and concrete containers may experience at the disposal site. Results of performed investigations have shown that samples prepared with polyethylene granules, replacing 100 wt% of the stone granules, have almost twice as much mechanical strength than samples prepared with stone aggregate. Samples prepared with PEHD granules and powder have mechanical strength resistance up to 13.5% higher than ones prepared with PEHD granules, solely. Improved Mechanical strength resistance of tested samples accommodates trend that functionally depends on the percentage of PEHD powder added in formulation.« less

Linking the Congenital Heart Surgery Databases of the Society of Thoracic Surgeons and the Congenital Heart Surgeons’ Society: Part 1—Rationale and Methodology

PubMed Central

Jacobs, Jeffrey P.; Pasquali, Sara K.; Austin, Erle; Gaynor, J. William; Backer, Carl; Hirsch-Romano, Jennifer C.; Williams, William G.; Caldarone, Christopher A.; McCrindle, Brian W.; Graham, Karen E.; Dokholyan, Rachel S.; Shook, Gregory J.; Poteat, Jennifer; Baxi, Maulik V.; Karamlou, Tara; Blackstone, Eugene H.; Mavroudis, Constantine; Mayer, John E.; Jonas, Richard A.; Jacobs, Marshall L.

2014-01-01

Purpose The Society of Thoracic Surgeons Congenital Heart Surgery Database (STS-CHSD) is the largest Registry in the world of patients who have undergone congenital and pediatric cardiac surgical operations. The Congenital Heart Surgeons’ Society Database (CHSS-D) is an Academic Database designed for specialized detailed analyses of specific congenital cardiac malformations and related treatment strategies. The goal of this project was to create a link between the STS-CHSD and the CHSS-D in order to facilitate studies not possible using either individual database alone and to help identify patients who are potentially eligible for enrollment in CHSS studies. Methods Centers were classified on the basis of participation in the STS-CHSD, the CHSS-D, or both. Five matrices, based on CHSS inclusionary criteria and STS-CHSD codes, were created to facilitate the automated identification of patients in the STS-CHSD who meet eligibility criteria for the five active CHSS studies. The matrices were evaluated with a manual adjudication process and were iteratively refined. The sensitivity and specificity of the original matrices and the refined matrices were assessed. Results In January 2012, a total of 100 centers participated in the STS-CHSD and 74 centers participated in the CHSS. A total of 70 centers participate in both and 40 of these 70 agreed to participate in this linkage project. The manual adjudication process and the refinement of the matrices resulted in an increase in the sensitivity of the matrices from 93% to 100% and an increase in the specificity of the matrices from 94% to 98%. Conclusion Matrices were created to facilitate the automated identification of patients potentially eligible for the five active CHSS studies using the STS-CHSD. These matrices have a sensitivity of 100% and a specificity of 98%. In addition to facilitating identification of patients potentially eligible for enrollment in CHSS studies, these matrices will allow (1) estimation of the denominator of patients potentially eligible for CHSS studies and (2) comparison of eligible and enrolled patients to potentially eligible and not enrolled patients to assess the generalizability of CHSS studies. PMID:24668974

Immobilization of radioactive and hazardous wastes in a developed sulfur polymer cement (SPC) matrix

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

Wagdy, M.; Azim, Abdel; El-Gammal, Belal

Available in abstract form only. Full text of publication follows: A process has been developed for the immobilization Cs, Sr, Ce, Pb, and Cr in forms that is non-dispersible and could be safely immobilized. The simulated radioactive wastes of Cs, Sr, and Ce, and the hazardous wastes of Cr, and Pb were immobilized in the stable form of sulfur polymer cement (SPC). In this process, the contaminants (in a single form) were added to the sulfur mixture of sulfur and aromatic /or aliphatic hydrocarbons that used as polymerizing agents for sulfur (95% S, and 5% organic polymer by weight). Durabilitymore » of the fabricated SPC matrices was assessed in terms of their water of immersion, porosity, and compressive strength. The water immersion, and open porosity were found to be less than 2.5% for all the prepared matrices, whereas the compressive strength was in the range between 62.4 and 142.3 Kg.cm{sup -2}, depending on the composition of the prepared matrix. The prepared SPC matrices that characterized by X-ray diffraction (XRD) showed that the different added contaminants were stabilized during the solidification process during their reaction with sulfur and the organic polymer to form the corresponding metal sulfides. Toxicity Characteristic Leaching Procedure (TCLP), and the IAEA standard method have assessed the leachability of the prepared waste matrices. The TCLP results showed that most the concentration of the contaminants released were under their detection limit. The leach index for the investigated metals from the prepared SPC matrices was in the range of 9-11. The order of release of the investigated metals was Sr>Cs>Pb>Cr>Ce for the aliphatic polymer, and Sr>Cr>Pb>Cs>Ce for the aromatic one. The results obtained revealed a high performance for the prepared SPC matrices, as they are of low cost effect, highly available materials, and possessed good mechanical and leaching properties. Key Words: SPC/ Matrices/ Immobilization/ Wastes/ Leachability. (authors)« less

How to gain eleven IQ points in ten minutes: thinking aloud improves Raven's Matrices performance in older adults.

PubMed

Fox, Mark C; Charness, Neil

2010-03-01

Few studies have examined the impact of age on reactivity to concurrent think-aloud (TA) verbal reports. An initial study with 30 younger and 31 older adults revealed that thinking aloud improves older adult performance on a short form of the Raven's Matrices (Bors & Stokes, 1998, Educational and Psychological Measurement, 58, p. 382) but did not affect other tasks. In the replication experiment, 30 older adults (mean age = 73.0) performed the Raven's Matrices and three other tasks to replicate and extend the findings of the initial study. Once again older adults performed significantly better only on the Raven's Matrices while thinking aloud. Performance gains on this task were substantial (d = 0.73 and 0.92 in Experiments 1 and 2, respectively), corresponding to a fluid intelligence increase of nearly one standard deviation.

Rice SNP-seek database update: new SNPs, indels, and queries.

PubMed

Mansueto, Locedie; Fuentes, Roven Rommel; Borja, Frances Nikki; Detras, Jeffery; Abriol-Santos, Juan Miguel; Chebotarov, Dmytro; Sanciangco, Millicent; Palis, Kevin; Copetti, Dario; Poliakov, Alexandre; Dubchak, Inna; Solovyev, Victor; Wing, Rod A; Hamilton, Ruaraidh Sackville; Mauleon, Ramil; McNally, Kenneth L; Alexandrov, Nickolai

2017-01-04

We describe updates to the Rice SNP-Seek Database since its first release. We ran a new SNP-calling pipeline followed by filtering that resulted in complete, base, filtered and core SNP datasets. Besides the Nipponbare reference genome, the pipeline was run on genome assemblies of IR 64, 93-11, DJ 123 and Kasalath. New genotype query and display features are added for reference assemblies, SNP datasets and indels. JBrowse now displays BAM, VCF and other annotation tracks, the additional genome assemblies and an embedded VISTA genome comparison viewer. Middleware is redesigned for improved performance by using a hybrid of HDF5 and RDMS for genotype storage. Query modules for genotypes, varieties and genes are improved to handle various constraints. An integrated list manager allows the user to pass query parameters for further analysis. The SNP Annotator adds traits, ontology terms, effects and interactions to markers in a list. Web-service calls were implemented to access most data. These features enable seamless querying of SNP-Seek across various biological entities, a step toward semi-automated gene-trait association discovery. URL: http://snp-seek.irri.org. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

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

Bozkaya, Uğur, E-mail: ugur.bozkaya@hacettepe.edu.tr; Department of Chemistry, Atatürk University, Erzurum 25240; Sherrill, C. David

2016-05-07

An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the “gradient terms”: computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbitalmore » (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C{sub 10}H{sub 22}), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies.« less

Effect of dissolved organic matter on pre-equilibrium passive sampling: A predictive QSAR modeling study.

PubMed

Lin, Wei; Jiang, Ruifen; Shen, Yong; Xiong, Yaxin; Hu, Sizi; Xu, Jianqiao; Ouyang, Gangfeng

2018-04-13

Pre-equilibrium passive sampling is a simple and promising technique for studying sampling kinetics, which is crucial to determine the distribution, transfer and fate of hydrophobic organic compounds (HOCs) in environmental water and organisms. Environmental water samples contain complex matrices that complicate the traditional calibration process for obtaining the accurate rate constants. This study proposed a QSAR model to predict the sampling rate constants of HOCs (polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs) and pesticides) in aqueous systems containing complex matrices. A homemade flow-through system was established to simulate an actual aqueous environment containing dissolved organic matter (DOM) i.e. humic acid (HA) and (2-Hydroxypropyl)-β-cyclodextrin (β-HPCD)), and to obtain the experimental rate constants. Then, a quantitative structure-activity relationship (QSAR) model using Genetic Algorithm-Multiple Linear Regression (GA-MLR) was found to correlate the experimental rate constants to the system state including physicochemical parameters of the HOCs and DOM which were calculated and selected as descriptors by Density Functional Theory (DFT) and Chem 3D. The experimental results showed that the rate constants significantly increased as the concentration of DOM increased, and the enhancement factors of 70-fold and 34-fold were observed for the HOCs in HA and β-HPCD, respectively. The established QSAR model was validated as credible (R Adj. 2 =0.862) and predictable (Q 2 =0.835) in estimating the rate constants of HOCs for complex aqueous sampling, and a probable mechanism was developed by comparison to the reported theoretical study. The present study established a QSAR model of passive sampling rate constants and calibrated the effect of DOM on the sampling kinetics. Copyright © 2018 Elsevier B.V. All rights reserved.

Fungible Correlation Matrices: A Method for Generating Nonsingular, Singular, and Improper Correlation Matrices for Monte Carlo Research.

PubMed

Waller, Niels G

2016-01-01

For a fixed set of standardized regression coefficients and a fixed coefficient of determination (R-squared), an infinite number of predictor correlation matrices will satisfy the implied quadratic form. I call such matrices fungible correlation matrices. In this article, I describe an algorithm for generating positive definite (PD), positive semidefinite (PSD), or indefinite (ID) fungible correlation matrices that have a random or fixed smallest eigenvalue. The underlying equations of this algorithm are reviewed from both algebraic and geometric perspectives. Two simulation studies illustrate that fungible correlation matrices can be profitably used in Monte Carlo research. The first study uses PD fungible correlation matrices to compare penalized regression algorithms. The second study uses ID fungible correlation matrices to compare matrix-smoothing algorithms. R code for generating fungible correlation matrices is presented in the supplemental materials.

Enhanced emission of Nile Red on plasmonic platforms

NASA Astrophysics Data System (ADS)

Synak, Anna; Bojarski, Piotr; Grobelna, Beata; Gryczyński, Ignacy; Fudala, Rafał; Mońka, Michal

2018-04-01

Strongly enhanced fluorescence of Nile Red deposited in the vicinity of silver nanoparticles and gold semitransparent mirror was observed. The properties of three different plasmonic platforms based on TiO2, TiO2-GLYMO (1:1) and SiO2 matrices were studied with spectroscopic and microscopic techniques. Significant differences of Nile Red spectroscopic properties in both matrices were observed. In particular, the sensitivity of Nile Red fluorescence enhancement and its peak location to the polarity of local surrounding was found.

Headspace-SPME-GC/MS as a simple cleanup tool for sensitive 2,6-diisopropylphenol analysis from lipid emulsions and adaptable to other matrices.

PubMed

Pickl, Karin E; Adamek, Viktor; Gorges, Roland; Sinner, Frank M

2011-07-15

Due to increased regulatory requirements, the interaction of active pharmaceutical ingredients with various surfaces and solutions during production and storage is gaining interest in the pharmaceutical research field, in particular with respect to development of new formulations, new packaging material and the evaluation of cleaning processes. Experimental adsorption/absorption studies as well as the study of cleaning processes require sophisticated analytical methods with high sensitivity for the drug of interest. In the case of 2,6-diisopropylphenol - a small lipophilic drug which is typically formulated as lipid emulsion for intravenous injection - a highly sensitive method in the concentration range of μg/l suitable to be applied to a variety of different sample matrices including lipid emulsions is needed. We hereby present a headspace-solid phase microextraction (HS-SPME) approach as a simple cleanup procedure for sensitive 2,6-diisopropylphenol quantification from diverse matrices choosing a lipid emulsion as the most challenging matrix with regard to complexity. By combining the simple and straight forward HS-SPME sample pretreatment with an optimized GC-MS quantification method a robust and sensitive method for 2,6-diisopropylphenol was developed. This method shows excellent sensitivity in the low μg/l concentration range (5-200μg/l), good accuracy (94.8-98.8%) and precision (intraday-precision 0.1-9.2%, inter-day precision 2.0-7.7%). The method can be easily adapted to other, less complex, matrices such as water or swab extracts. Hence, the presented method holds the potential to serve as a single and simple analytical procedure for 2,6-diisopropylphenol analysis in various types of samples such as required in, e.g. adsorption/absorption studies which typically deal with a variety of different surfaces (steel, plastic, glass, etc.) and solutions/matrices including lipid emulsions. Copyright © 2011 Elsevier B.V. All rights reserved.

Golden Matrix Families

ERIC Educational Resources Information Center

Fontaine, Anne; Hurley, Susan

2011-01-01

This student research project explores the properties of a family of matrices of zeros and ones that arises from the study of the diagonal lengths in a regular polygon. There is one family for each n greater than 2. A series of exercises guides the student to discover the eigenvalues and eigenvectors of the matrices, which leads in turn to…

A mapping from the unitary to doubly stochastic matrices and symbols on a finite set

NASA Astrophysics Data System (ADS)

Karabegov, Alexander V.

2008-11-01

We prove that the mapping from the unitary to doubly stochastic matrices that maps a unitary matrix (ukl) to the doubly stochastic matrix (|ukl|2) is a submersion at a generic unitary matrix. The proof uses the framework of operator symbols on a finite set.

77 FR 41692 - Significant New Use Rule for Phenol, 2,4- dimethyl-6-(1-methylpentadecyl)-

Federal Register 2010, 2011, 2012, 2013, 2014

2012-07-16

... visitors are required to show photographic identification, pass through a metal detector, and sign the EPA... often used as an additive in thermoplastic polymer matrices and in mixtures at concentrations less than... matrices. 5. Revises the recordkeeping requirements under Sec. 721.125 to reflect the modified significant...

Original Recipes for Matrix Multiplication

ERIC Educational Resources Information Center

Hallman-Thrasher, Allyson; Litchfield, Erin T.; Dael, Kevin E.

2016-01-01

Matrices occupy an awkward spot in a typical algebra 2 textbook: sandwiched between solving linear systems and solving quadratics. Even teachers who do not base their course timeline and pacing on the class textbook may find a disconnect between how matrices are taught (procedurally) and how other topics are taught (conceptually or with real-world…

An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

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

Hannon, Kevin P.; Li, Chenyang; Evangelista, Francesco A., E-mail: francesco.evangelista@emory.edu

2016-05-28

We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our implementation employs factorized two-electron integrals to avoid storage of large four-index intermediates. It also exploits the block structure of the reference density matrices to reduce the computational cost to that of second-order Møller–Plesset perturbation theory. Our new DSRG-MRPT2 implementation is benchmarked on ten naphthyne isomers using basis sets up to quintuple-ζ quality. We find that the singlet-triplet splittings (Δ{sub ST}) of the naphthyne isomers strongly depend onmore » the equilibrium structures. For a consistent set of geometries, the Δ{sub ST} values predicted by the DSRG-MRPT2 are in good agreements with those computed by the reduced multireference coupled cluster theory with singles, doubles, and perturbative triples.« less

Improved silicon nitride for advanced heat engines

NASA Technical Reports Server (NTRS)

Yeh, H. C.; Wimmer, J. M.; Huang, H. H.; Rorabaugh, M. E.; Schienle, J.; Styhr, K. H.

1985-01-01

The AiResearch Casting Company baseline silicon nitride (92 percent GTE SN-502 Si sub 3 N sub 4 plus 6 percent Y sub 2 O sub 3 plus 2 percent Al sub 2 O sub 3) was characterized with methods that included chemical analysis, oxygen content determination, electrophoresis, particle size distribution analysis, surface area determination, and analysis of the degree of agglomeration and maximum particle size of elutriated powder. Test bars were injection molded and processed through sintering at 0.68 MPa (100 psi) of nitrogen. The as-sintered test bars were evaluated by X-ray phase analysis, room and elevated temperature modulus of rupture strength, Weibull modulus, stress rupture, strength after oxidation, fracture origins, microstructure, and density from quantities of samples sufficiently large to generate statistically valid results. A series of small test matrices were conducted to study the effects and interactions of processing parameters which included raw materials, binder systems, binder removal cycles, injection molding temperatures, particle size distribution, sintering additives, and sintering cycle parameters.

Clay-based matrices incorporating radioactive silts: A case study of sediments from spent fuel pool

NASA Astrophysics Data System (ADS)

Antonenko, Mikhail; Myshkin, Vyacheslav; Grigoriev, Alexander; Chubreev, Dmitry

2018-03-01

Radioactive silt sediments from uranium reactors may be effectively and safely included by ceramic compounds. The purpose of the paper is to determine the influence of composition and preparation conditions on physicochemical and mechanical properties of clay-based matrices containing radioactive silt. Clay matrices were prepared from four minerals, took from Siberian regions, as kaolin, loan, bentonite and red clay, and they included radioactive silt sediments collected from Spent Fuel Pool of a Uranium-graphite Reactor. The rate of 137Cs leaching from the matrices of different compositions was studied. The results of the studies allowed determining the optimal compositions and the preparation conditions of the matrices. It has been shown that red clay from "Zykovskaya" career (Krasnoyarsk region, Russia) is preferable for use as a matrix for incorporating the silt sediments compared to kaolin, loam and bentonite due to the maximum values tensile strength and minimal change in ultimate strength for compression after irradiation, freezing and water exposure. Nevertheless, 137Cs leaching rate of all studied composites did not exceed 10-3 g/cm2.day.

Enantioselective determination of metconazole in multi matrices by high-performance liquid chromatography.

PubMed

He, Rujian; Fan, Jun; Tan, Qi; Lai, Yecai; Chen, Xiaodong; Wang, Tai; Jiang, Ying; Zhang, Yaomou; Zhang, Weiguang

2018-02-01

A reliable and effective HPLC analytical method has been developed to stereoselectively quantify metconazole in soil and flour matrices. Effects of polysaccharide chiral stationary phase, type and content of alcoholic modifier on separation of racemic metconazole have been discussed in detail. Resolution and quantitative determination of metconazole stereoisomers were performed by using an Enantiopak OD column, with the n-hexane-ethanol mixture (97:3, v/v) at the flow rate of 1.0mL/min. Then, extraction and cleanup procedures followed by the modified QuEChERS (quick, easy, cheap, effective, rugged and safe) method were used for metconazole racemate in soil and flour matrices. The residual analysis method was validated. Good linearity (R 2 ≥ 0.9997) and recoveries (94.98-104.89%, RSD ≤ 2.0%) for four metconazole stereoisomers were obtained. In brief, this proposed method showed good accuracy and precision, which might be applied in enantioselective determination, residual quantitative analysis, and degradation of metconazole in food and environmental matrices. Copyright © 2017 Elsevier B.V. All rights reserved.

Cytotoxic T Lymphocyte Trafficking and Survival in an Augmented Fibrin Matrix Carrier

PubMed Central

Zou, Zhaoxia; Denny, Erin; Brown, Christine E.; Jensen, Michael C.; Li, Gang; Fujii, Tatsuhiro; Neman, Josh; Jandial, Rahul; Chen, Mike

2012-01-01

Cell-based therapies have intriguing potential for the treatment of a variety of neurological disorders. One such example is genetically engineered cytotoxic T lymphocytes (CTLs) that are being investigated in brain tumor clinical trials. The development of methods for CTL delivery is critical to their use in the laboratory and clinical setting. In our study, we determined whether CTLs can migrate through fibrin matrices and if their migration, survival, and function could be modulated by adding chemokines to the matrix. Our results indicated that CTLs can freely migrate through fibrin matrices. As expected, the addition of the monocyte chemotactic protein-1 (MCP-1), also known as chemokine C-C motif ligand 2 (CCL2), to the surrounding media increased egress of the CTLs out of the fibrin clot. Interleukin (IL) -2 and/or IL-15 embedded in the matrix enhanced T cell survival and further promoted T cell migration. The interleukin-13 receptor alpha 2 specific (IL-13R alpha2) T cells that traveled out of the fibrin clot retained the capacity to kill U251 glioma cells. In summary, CTLs can survive and migrate robustly in fibrin matrices. These processes can be influenced by modification of matrix constituents. We conclude that fibrin matrices may be suitable T cell carriers and can be used to facilitate understanding of T cell interaction with the surrounding microenvironment. PMID:22496835

Cytotoxic T lymphocyte trafficking and survival in an augmented fibrin matrix carrier.

PubMed

Zou, Zhaoxia; Denny, Erin; Brown, Christine E; Jensen, Michael C; Li, Gang; Fujii, Tatsuhiro; Neman, Josh; Jandial, Rahul; Chen, Mike

2012-01-01

Cell-based therapies have intriguing potential for the treatment of a variety of neurological disorders. One such example is genetically engineered cytotoxic T lymphocytes (CTLs) that are being investigated in brain tumor clinical trials. The development of methods for CTL delivery is critical to their use in the laboratory and clinical setting. In our study, we determined whether CTLs can migrate through fibrin matrices and if their migration, survival, and function could be modulated by adding chemokines to the matrix. Our results indicated that CTLs can freely migrate through fibrin matrices. As expected, the addition of the monocyte chemotactic protein-1 (MCP-1), also known as chemokine C-C motif ligand 2 (CCL2), to the surrounding media increased egress of the CTLs out of the fibrin clot. Interleukin (IL) -2 and/or IL-15 embedded in the matrix enhanced T cell survival and further promoted T cell migration. The interleukin-13 receptor alpha 2 specific (IL-13R alpha2) T cells that traveled out of the fibrin clot retained the capacity to kill U251 glioma cells. In summary, CTLs can survive and migrate robustly in fibrin matrices. These processes can be influenced by modification of matrix constituents. We conclude that fibrin matrices may be suitable T cell carriers and can be used to facilitate understanding of T cell interaction with the surrounding microenvironment.

Electron-Transfer Secondary Reaction Matrices for MALDI MS Analysis of Bacteriochlorophyll a in Rhodobacter sphaeroides and Its Zinc and Copper Analogue Pigments

NASA Astrophysics Data System (ADS)

Calvano, Cosima Damiana; Ventura, Giovanni; Trotta, Massimo; Bianco, Giuliana; Cataldi, Tommaso R. I.; Palmisano, Francesco

2017-01-01

Bacteriochlorophyll a ( BChl a), a photosynthetic pigment performing the same functions of chlorophylls in plants, features a bacteriochlorin macrocycle ring (18 π electrons) with two reduced pyrrole rings along with a hydrophobic terpenoid side chain (i.e., the phytol residue). Chlorophylls analysis by matrix-assisted laser desorption/ionization mass spectrometry (MALDI MS) is not so straightforward since pheophytinization (i.e., release of the central metal ion) and cleavage of the phytol-ester linkage are invariably observed by employing protonating matrices such as 2,5-dihydroxybenzoic acid, sinapinic acid, and α-cyano-4-hydroxycinnamic acid. Using BChl a from Rhodobacter sphaeroides R26 strain as a model system, different electron-transfer (ET) secondary reaction matrices, leading to the formation of almost stable radical ions in both positive ([M]+•) and negative ([M]-•) ionization modes at m/z 910.55, were evaluated. Compared with ET matrices such as trans-2-[3-(4-t-butyl-phenyl)-2-methyl-2-propenylidene]malononitrile (DCTB), 2,2':5',2''-terthiophene (TER), anthracene (ANT), and 9,10-diphenylanthracene (DP-ANT), 1,5-diaminonaphthalene (DAN) was found to provide the highest ionization yield with a negligible fragmentation. DAN also displayed excellent ionization properties for two metal ion-substituted bacteriochlorophylls, (i.e., Zn- and Cu-BChl a at m/z 950.49 and 949.49), respectively. MALDI MS/MS of both radical charged molecular species provide complementary information, thus making analyte identification more straightforward.

Spectroscopic investigations on Pr³+ and Nd³+ doped strontium-lithium-bismuth borate glasses.

PubMed

Rajesh, D; Balakrishna, A; Seshadri, M; Ratnakaram, Y C

2012-11-01

Spectroscopic investigations on different concentrations (0.1, 0.5, 1.0, 1.5 and 2.0mol%) of Pr(3+) and Nd(3+) doped strontium lithium bismuth borate glasses have been done. X-ray diffraction, SEM with EDS, absorption and luminescence spectra were recorded for all the glass matrices and analyzed. X-ray diffraction profiles and SEM images conformed amorphous nature of investigated glass samples. EDS spectra of host glass and Pr(3+)doped glass matrices gave information about the chemical composition of glass samples. From the absorption spectra of Pr(3+) and Nd(3+) ions, Judd-Ofelt (J-O) intensity parameters (Ω(λ),λ=2, 4 and 6) have been calculated and compared with other glass matrices. The emission characteristics such as radiative lifetimes (τ(R)), measured and calculated branching ratios (β) and stimulated emission cross-sections (σ(P)) have been obtained for the observed emission transitions of Pr(3+) and Nd(3+) ions in the above glass matrix for all the concentrations. From the emission spectra of Pr(3+) and Nd(3+) doped glass matrices, the effect of concentration on the quenching of intensity of (1)D(2)→(3)H(4) transition of Pr(3+) ion and (4)F(3/2)→(4)I(9/2), (4)I(11/2) and (4)I(13/2) transitions of Nd(3+) have been studied and discussed. Copyright © 2012 Elsevier B.V. All rights reserved.

On extending Kohn-Sham density functionals to systems with fractional number of electrons.

PubMed

Li, Chen; Lu, Jianfeng; Yang, Weitao

2017-06-07

We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

4-Hydroxyphenylacetic acid oxidation in sulfate and real olive oil mill wastewater by electrochemical advanced processes with a boron-doped diamond anode.

PubMed

Flores, Nelly; Cabot, Pere Lluís; Centellas, Francesc; Garrido, José Antonio; Rodríguez, Rosa María; Brillas, Enric; Sirés, Ignasi

2017-01-05

The degradation of 4-hydroxyphenylacetic acid, a ubiquitous component of olive oil mill wastewater (OOMW), has been studied by anodic oxidation with electrogenerated H 2 O 2 (AO-H 2 O 2 ), electro-Fenton (EF) and photoelectro-Fenton (PEF). Experiments were performed in either a 0.050M Na 2 SO 4 solution or a real OOMW at pH 3.0, using a cell with a boron-doped diamond (BDD) anode and an air-diffusion cathode for H 2 O 2 generation. Hydroxyl radicals formed at the BDD surface from water oxidation in all processes and/or in the bulk from Fenton's reaction between added Fe 2+ and generated H 2 O 2 in EF and PEF were the main oxidants. In both matrices, the oxidation ability of the processes increased in the order AO-H 2 O 2

Comparison of radiograph-based texture analysis and bone mineral density with three-dimensional microarchitecture of trabecular bone.

PubMed

Ranjanomennahary, P; Ghalila, S Sevestre; Malouche, D; Marchadier, A; Rachidi, M; Benhamou, Cl; Chappard, C

2011-01-01

Hip fracture is a serious health problem and textural methods are being developed to assess bone quality. The authors aimed to perform textural analysis at femur on high-resolution digital radiographs compared to three-dimensional (3D) microarchitecture comparatively to bone mineral density. Sixteen cadaveric femurs were imaged with an x-ray device using a C-MOS sensor. One 17 mm square region of interest (ROI) was selected in the femoral head (FH) and one in the great trochanter (GT). Two-dimensional (2D) textural features from the co-occurrence matrices were extracted. Site-matched measurements of bone mineral density were performed. Inside each ROI, a 16 mm diameter core was extracted. Apparent density (Dapp) and bone volume proportion (BV/TV(Arch)) were measured from a defatted bone core using Archimedes' principle. Microcomputed tomography images of the entire length of the core were obtained (Skyscan 1072) at 19.8 microm of resolution and usual 3D morphometric parameters were computed on the binary volume after calibration from BV/TV(Arch). Then, bone surface/bone volume, trabecular thickness, trabecular separation, and trabecular number were obtained by direct methods without model assumption and the structure model index was calculated. In univariate analysis, the correlation coefficients between 2D textural features and 3D morphological parameters reached 0.83 at the FH and 0.79 at the GT. In multivariate canonical correlation analysis, coefficients of the first component reached 0.95 at the FH and 0.88 at the GT. Digital radiographs, widely available and economically viable, are an alternative method for evaluating bone microarchitectural structure.

Projective loop quantum gravity. I. State space

NASA Astrophysics Data System (ADS)

Lanéry, Suzanne; Thiemann, Thomas

2016-12-01

Instead of formulating the state space of a quantum field theory over one big Hilbert space, it has been proposed by Kijowski to describe quantum states as projective families of density matrices over a collection of smaller, simpler Hilbert spaces. Beside the physical motivations for this approach, it could help designing a quantum state space holding the states we need. In a latter work by Okolów, the description of a theory of Abelian connections within this framework was developed, an important insight being to use building blocks labeled by combinations of edges and surfaces. The present work generalizes this construction to an arbitrary gauge group G (in particular, G is neither assumed to be Abelian nor compact). This involves refining the definition of the label set, as well as deriving explicit formulas to relate the Hilbert spaces attached to different labels. If the gauge group happens to be compact, we also have at our disposal the well-established Ashtekar-Lewandowski Hilbert space, which is defined as an inductive limit using building blocks labeled by edges only. We then show that the quantum state space presented here can be thought as a natural extension of the space of density matrices over this Hilbert space. In addition, it is manifest from the classical counterparts of both formalisms that the projective approach allows for a more balanced treatment of the holonomy and flux variables, so it might pave the way for the development of more satisfactory coherent states.

Crossover ensembles of random matrices and skew-orthogonal polynomials

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

Kumar, Santosh, E-mail: skumar.physics@gmail.com; Pandey, Akhilesh, E-mail: ap0700@mail.jnu.ac.in

2011-08-15

Highlights: > We study crossover ensembles of Jacobi family of random matrices. > We consider correlations for orthogonal-unitary and symplectic-unitary crossovers. > We use the method of skew-orthogonal polynomials and quaternion determinants. > We prove universality of spectral correlations in crossover ensembles. > We discuss applications to quantum conductance and communication theory problems. - Abstract: In a recent paper (S. Kumar, A. Pandey, Phys. Rev. E, 79, 2009, p. 026211) we considered Jacobi family (including Laguerre and Gaussian cases) of random matrix ensembles and reported exact solutions of crossover problems involving time-reversal symmetry breaking. In the present paper we givemore » details of the work. We start with Dyson's Brownian motion description of random matrix ensembles and obtain universal hierarchic relations among the unfolded correlation functions. For arbitrary dimensions we derive the joint probability density (jpd) of eigenvalues for all transitions leading to unitary ensembles as equilibrium ensembles. We focus on the orthogonal-unitary and symplectic-unitary crossovers and give generic expressions for jpd of eigenvalues, two-point kernels and n-level correlation functions. This involves generalization of the theory of skew-orthogonal polynomials to crossover ensembles. We also consider crossovers in the circular ensembles to show the generality of our method. In the large dimensionality limit, correlations in spectra with arbitrary initial density are shown to be universal when expressed in terms of a rescaled symmetry breaking parameter. Applications of our crossover results to communication theory and quantum conductance problems are also briefly discussed.« less

Structure and Electrochemistry of Copper Fluoride Nanocomposites Utilizing Mixed Conducting Matrices

DTIC Science & Technology

2007-01-01

similar to the conversion reaction of the metal fluoride. Attractive materials such as V2O5 , MoS2, and MoO3-δ can be utilized. Examples of metal...fluorides enabled by these MCM matrices are nanocomposites of FeF3 ( V2O5 ),2 BiF3 (MoS2),15 and as discussed herein, CuF2 (MoO3). In all cases, the...filled dry box using Whatman GF/D glass fiber separators saturated with 1M LiPF6 in 1:1 vol/vol ethylene carbonate:dimethyl carbonate elec- trolyte

Deep level defects in semiconductors. Final technical report 1 Jul 78-30 Jun 80

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

Sundaram, S.; Sharma, R.R.

1980-07-01

Using Racah's irreducible tensor operator formalism, a generalized and more refined treatment of the d-electron matrices for transition metal defects in crystals has been given. The resulting Coulomb and exchange interaction matrices have been used to calculate the electronic structures of GaAs:(2+)Cr(2+) and GaAs:Cr(3+) and interpret the optical data on MgF2:Co(2+) and MgF2:Mn(2+). The significance of the new theory is explained. From the photoluminescence and optical absorption data, the crystal field parameters have been derived.

Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Győrffy, Werner; Knizia, Gerald; Werner, Hans-Joachim

2017-12-01

We present the theory and algorithms for computing analytical energy gradients for explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12). The main difficulty in F12 gradient theory arises from the large number of two-electron integrals for which effective two-body density matrices and integral derivatives need to be calculated. For efficiency, the density fitting approximation is used for evaluating all two-electron integrals and their derivatives. The accuracies of various previously proposed MP2-F12 approximations [3C, 3C(HY1), 3*C(HY1), and 3*A] are demonstrated by computing equilibrium geometries for a set of molecules containing first- and second-row elements, using double-ζ to quintuple-ζ basis sets. Generally, the convergence of the bond lengths and angles with respect to the basis set size is strongly improved by the F12 treatment, and augmented triple-ζ basis sets are sufficient to closely approach the basis set limit. The results obtained with the different approximations differ only very slightly. This paper is the first step towards analytical gradients for coupled-cluster singles and doubles with perturbative treatment of triple excitations, which will be presented in the second part of this series.

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

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

Datta, Dipayan, E-mail: datta@uni-mainz.de; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

2014-09-14

An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for the COSCC approachmore » are presented. Orbital-relaxation effects due to the electric-field perturbation are treated via the Z-vector technique. We present calculations of the dipole moments for a number of doublet radicals in their ground states using restricted open-shell Hartree-Fock (ROHF) and quasi-restricted HF (QRHF) orbitals in order to demonstrate the applicability of our analytic scheme for computing energy derivatives. We also report calculations of the chlorine electric-field gradients and nuclear quadrupole-coupling constants for the CCl, CH{sub 2}Cl, ClO{sub 2}, and SiCl radicals.« less

Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of Gallic acid imprinted polymers

NASA Astrophysics Data System (ADS)

Pardeshi, Sushma; Dhodapkar, Rita; Kumar, Anupama

2013-12-01

Gallic acid (GA) is known by its antioxidant, anticarcinogenic properties and scavenger activity against several types of harmful free radicals. Molecularly imprinted polymers (MIPs) are used in separation of a pure compound from complex matrices. A stable template-monomer complex generates the MIPs with the highest affinity and selectivity for the template. The quantum chemical computations based on density functional theory (DFT) was used on the template Gallic acid (GA), monomer acrylic acid (AA) and GA-AA complex to study the nature of interactions involved in the GA-AA complex. B3LYP/6-31+G(2d,2p) model chemistry was used to optimize their structures and frequency calculations. The effect of porogen acetonitrile (ACN) on complex formation was included by using polarizable continuum model (PCM). The results demonstrated the formation of a stable GA-AA complex through the intermolecular hydrogen bonding between carboxylic acid groups of GA and AA. The Mulliken atomic charge analysis and simulated vibrational spectra also supported the stable hydrogen bonding interaction between the carboxylic acid groups of GA and AA with minimal interference of porogen ACN. Further, simulations on GA-AA mole ratio revealed that 1:4 GA-AA was optimum for synthesis of MIP for GA.

Mesoporous Aluminosilicates as a Host and Reactor for Preparation of Ordered Metal Nanowires

NASA Astrophysics Data System (ADS)

Eliseev, A. A.; Napolskii, K. S.; Kolesnik, I. V.; Kolenko, Yu. V.; Lukashin, A. V.; Gornert, P.; Tretyakov, Yu. D.

The creation of functional nanomaterials with the controlled properties is emerging as a new area of great technological and scientific interest, in particular, it is a key technology for developing novel high-density data storage devices. Today, no other technology can compete with magnetic carriers in information storage density and access rate. However, usually very small (10-1000 nm3) magnetic nanoparticles shows para- or superparamagnetic properties, with very low blocking temperatures and no coercitivity at normal conditions. One possible solution of this problem is preparation of highly anisotropic nanostructures. From the other hand, the use of purely nanocrystalline systems is limited because of their low stability and tendency to form aggregates. These problems could be solved by encapsulation of nanoparticles to a chemically inert matrix. One of the promising matrices for preparation of highly anisotropic magnetic nanoparticles is mesoporous silica or mesoporous aluminosilicates. Mesoporous silica is an amorphous SiO2 with a highly ordered uniform pore structure (the pore diameter can be controllably varied from 2 to 50 nm). This pore system is a perfect reactor for synthesis of nanocomposites due to the limitation of reaction zone by the pore walls. One could expect that size and shape of nanoparticles incorporated into mesoporous silica to be consistent with the dimensions of the porous framework.

Tumor cell invasion of collagen matrices requires coordinate lipid agonist-induced G-protein and membrane-type matrix metalloproteinase-1-dependent signaling.

PubMed

Fisher, Kevin E; Pop, Andreia; Koh, Wonshill; Anthis, Nicholas J; Saunders, W Brian; Davis, George E

2006-12-08

Lysophosphatidic acid (LPA) and sphingosine 1-phosphate (S1P) are bioactive lipid signaling molecules implicated in tumor dissemination. Membrane-type matrix metalloproteinase 1 (MT1-MMP) is a membrane-tethered collagenase thought to be involved in tumor invasion via extracellular matrix degradation. In this study, we investigated the molecular requirements for LPA- and S1P-regulated tumor cell migration in two dimensions (2D) and invasion of three-dimensional (3D) collagen matrices and, in particular, evaluated the role of MT1-MMP in this process. LPA stimulated while S1P inhibited migration of most tumor lines in Boyden chamber assays. Conversely, HT1080 fibrosarcoma cells migrated in response to both lipids. HT1080 cells also markedly invaded 3D collagen matrices (approximatly 700 microm over 48 hours) in response to either lipid. siRNA targeting of LPA1 and Rac1, or S1P1, Rac1, and Cdc42 specifically inhibited LPA- or S1P-induced HT1080 invasion, respectively. Analysis of LPA-induced HT1080 motility on 2D substrates vs. 3D matrices revealed that synthetic MMP inhibitors markedly reduced the distance (approximately 125 microm vs. approximately 45 microm) and velocity of invasion (approximately 0.09 microm/min vs. approximately 0.03 microm/min) only when cells navigated 3D matrices signifying a role for MMPs exclusively in invasion. Additionally, tissue inhibitors of metalloproteinases (TIMPs)-2, -3, and -4, but not TIMP-1, blocked lipid agonist-induced invasion indicating a role for membrane-type (MT)-MMPs. Furthermore, MT1-MMP expression in several tumor lines directly correlated with LPA-induced invasion. HEK293s, which neither express MT1-MMP nor invade in the presence of LPA, were transfected with MT1-MMP cDNA, and subsequently invaded in response to LPA. When HT1080 cells were seeded on top of or within collagen matrices, siRNA targeting of MT1-MMP, but not other MMPs, inhibited lipid agonist-induced invasion establishing a requisite role for MT1-MMP in this process. LPA is a fundamental regulator of MT1-MMP-dependent tumor cell invasion of 3D collagen matrices. In contrast, S1P appears to act as an inhibitory stimulus in most cases, while stimulating only select tumor lines. MT1-MMP is required only when tumor cells navigate 3D barriers and not when cells migrate on 2D substrata. We demonstrate that tumor cells require coordinate regulation of LPA/S1P receptors and Rho GTPases to migrate, and additionally, require MT1-MMP in order to invade collagen matrices during neoplastic progression.

A sensitive LC-MS/MS method for measurement of organophosphorus pesticides and their oxygen analogs in air sampling matrices

PubMed Central

ARMSTRONG, JENNA L.; DILLS, RUSSELL L.; YU, JIANBO; YOST, MICHAEL G.; FENSKE, RICHARD A.

2018-01-01

A rapid liquid chromatography tandem mass spectrometry (LC-MS/MS) method has been developed for determination of levels of the organophosphorus (OP) pesticides chlorpyrifos (CPF), azinphos methyl (AZM), and their oxygen analogs chlorpyrifos-oxon (CPF-O) and azinphos methyl-oxon (AZM-O) on common active air sampling matrices. XAD-2 resin and polyurethane foam (PUF) matrices were extracted with acetonitrile containing stable-isotope labeled internal standards (ISTD). Analysis was accomplished in Multiple Reaction Monitoring (MRM) mode, and analytes in unknown samples were identified by retention time (±0.1 min) and qualifier ratio (±30% absolute) as compared to the mean of calibrants. For all compounds, calibration linearity correlation coefficients were ≥0.996. Limits of detection (LOD) ranged from 0.15–1.1 ng/sample for CPF, CPF-O, AZM, and AZM-O on active sampling matrices. Spiked fortification recoveries were 78–113% from XAD-2 active air sampling tubes and 71–108% from PUF active air sampling tubes. Storage stability tests also yielded recoveries ranging from 74–94% after time periods ranging from 2–10 months. The results demonstrate that LC-MS/MS is a sensitive method for determining these compounds from two different matrices at the low concentrations that can result from spray drift and long range transport in non-target areas following agricultural applications. In an inter-laboratory comparison, the limit of quantification (LOQ) for LC-MS/MS was 100 times lower than a typical gas chromatography-mass spectrometry (GC-MS) method. PMID:24328542

A sensitive LC-MS/MS method for measurement of organophosphorus pesticides and their oxygen analogs in air sampling matrices.

PubMed

Armstrong, Jenna L; Dills, Russell L; Yu, Jianbo; Yost, Michael G; Fenske, Richard A

2014-01-01

A rapid liquid chromatography tandem mass spectrometry (LC-MS/MS) method has been developed for determination of levels of the organophosphorus (OP) pesticides chlorpyrifos (CPF), azinphos methyl (AZM), and their oxygen analogs chlorpyrifos-oxon (CPF-O) and azinphos methyl-oxon (AZM-O) on common active air sampling matrices. XAD-2 resin and polyurethane foam (PUF) matrices were extracted with acetonitrile containing stable-isotope labeled internal standards (ISTD). Analysis was accomplished in Multiple Reaction Monitoring (MRM) mode, and analytes in unknown samples were identified by retention time (±0.1 min) and qualifier ratio (±30% absolute) as compared to the mean of calibrants. For all compounds, calibration linearity correlation coefficients were ≥0.996. Limits of detection (LOD) ranged from 0.15-1.1 ng/sample for CPF, CPF-O, AZM, and AZM-O on active sampling matrices. Spiked fortification recoveries were 78-113% from XAD-2 active air sampling tubes and 71-108% from PUF active air sampling tubes. Storage stability tests also yielded recoveries ranging from 74-94% after time periods ranging from 2-10 months. The results demonstrate that LC-MS/MS is a sensitive method for determining these compounds from two different matrices at the low concentrations that can result from spray drift and long range transport in non-target areas following agricultural applications. In an inter-laboratory comparison, the limit of quantification (LOQ) for LC-MS/MS was 100 times lower than a typical gas chromatography-mass spectrometry (GC-MS) method.

Controllable reflection properties of nanocomposite photonic crystals constructed by semiconductor nanocrystallites and natural periodic bio-matrices.

PubMed

Han, Jie; Su, Huilan; Song, Fang; Zhang, Di; Chen, Zhixin

2010-10-01

In this contribution, the subtle periodic nanostructures in butterfly wings and peacock feathers are applied as natural PhC matrices to in situ embed CdS nanocrystallites (nano-CdS) on the structure surface via a convenient solution process. The resulting nano-CdS/natural PhCs nanocomposites show typical 1D, quasi 1D and 2D PhC structures at the nanoscale, which is inherited from the corresponding natural periodic bio-matrices. Moreover, their reflection properties are investigated and show dependence on PhC type, structure parameter, loading amount, as well as collecting angle. This work suggests that natural periodic bio-structures could be perfect matrices to construct novel nanocomposite PhCs, whose photonic band structures are tunable and thus achieve controllable optical properties. Related ideas could inspire the design and synthesis of future nanocomposite PhCs.

Quantum Discord for d⊗2 Systems

PubMed Central

Ma, Zhihao; Chen, Zhihua; Fanchini, Felipe Fernandes; Fei, Shao-Ming

2015-01-01

We present an analytical solution for classical correlation, defined in terms of linear entropy, in an arbitrary system when the second subsystem is measured. We show that the optimal measurements used in the maximization of the classical correlation in terms of linear entropy, when used to calculate the quantum discord in terms of von Neumann entropy, result in a tight upper bound for arbitrary systems. This bound agrees with all known analytical results about quantum discord in terms of von Neumann entropy and, when comparing it with the numerical results for 106 two-qubit random density matrices, we obtain an average deviation of order 10−4. Furthermore, our results give a way to calculate the quantum discord for arbitrary n-qubit GHZ and W states evolving under the action of the amplitude damping noisy channel. PMID:26036771

Comparative Proteomic Analyses of Human Adipose Extracellular Matrices Decellularized Using Alternative Procedures.

PubMed

Thomas-Porch, Caasy; Li, Jie; Zanata, Fabiana; Martin, Elizabeth C; Pashos, Nicholas; Genemaras, Kaylynn; Poche, J Nicholas; Totaro, Nicholas P; Bratton, Melyssa R; Gaupp, Dina; Frazier, Trivia; Wu, Xiying; Ferreira, Lydia Masako; Tian, Weidong; Wang, Guangdi; Bunnell, Bruce A; Flynn, Lauren; Hayes, Daniel; Gimble, Jeffrey M

2018-04-25

Decellularized human adipose tissue has potential clinical utility as a processed biological scaffold for soft tissue cosmesis, grafting and reconstruction. Adipose tissue decellularization has been accomplished using enzymatic-, detergent-, and/or solvent-based methods. To examine the hypothesis that distinct decellularization processes may yield scaffolds with differing compositions, the current study employed mass spectrometry to compare the proteomes of human adipose-derived matrices generated through three independent methods combining enzymatic-, detergent-, and/or solvent-based steps. In addition to protein content, bioscaffolds were evaluated for DNA depletion, ECM composition, and physical structure using optical density, histochemical staining, and scanning electron microscopy (SEM). Mass spectrometry (MS) based proteomic analyses identified 25 proteins (having at least two peptide sequences detected) in the scaffolds generated with an enzymatic approach, 143 with the detergent approach, and 102 with the solvent approach, as compared to 155 detected in unprocessed native human fat. Immunohistochemical detection confirmed the presence of the structural proteins actin, collagen type VI, fibrillin, laminin, and vimentin. Subsequent in vivo analysis of the predominantly enzymatic- and detergent-based decellularized scaffolds following subcutaneous implantation in GFP + transgenic mice demonstrated that the matrices generated with both approaches supported the ingrowth of host-derived adipocyte progenitors and vasculature in a time dependent manner. Together, these results determine that decellularization methods influence the protein composition of adipose tissue-derived bioscaffolds. This article is protected by copyright. All rights reserved. © 2018 Wiley Periodicals, Inc.

Validating Alternative Modes of Scoring for Coloured Progressive Matrices.

ERIC Educational Resources Information Center

Razel, Micha; Eylon, Bat-Sheva

Conventional scoring of the Coloured Progressive Matrices (CPM) was compared with three methods of multiple weight scoring. The methods include: (1) theoretical weighting in which the weights were based on a theory of cognitive processing; (2) judged weighting in which the weights were given by a group of nine adult expert judges; and (3)…

Effect of laser UV radiation on the eye scleral tissue in patients with open-angle glaucoma

NASA Astrophysics Data System (ADS)

Razhev, A. M.; Iskakov, I. A.; Churkin, D. S.; Orishich, A. M.; Maslov, N. A.; Tsibul'skaya, E. O.; Lomzov, A. A.; Ermakova, O. V.; Trunov, A. N.; Chernykh, V. V.

2018-05-01

We report the results of an experimental study of the effect of short-pulse laser UV radiation on the eye scleral tissue. As samples, we used isolated flaps of the eye scleral tissue from the patients with open-angle glaucoma of the second and third stages. The impact was implemented using the radiation of an excimer XeCl laser with a wavelength of 308 nm and a laser with a wavelength tunable within from 210 to 355 nm. Depending on the problem to be solved, the energy density on the surface of the irradiated tissue varied from a fraction of mJ cm-2 to 15 J cm-2. For the first time we studied the optical properties of the intraocular fluid in the UV and blue spectral range. The study of the ablation process under the action of radiation with a wavelength of 308 nm showed that the rate of material evaporation can vary within 24%–30% at an energy density above 7 J cm-2, depending on the glaucoma stage and the individual features of a patient. The excitation–emission matrices of laser-induced fluorescence (LIF) of the eye scleral tissue were studied experimentally using a laser with a wavelength tuned in the range 210–355 nm. We found the differences in the LIF spectra caused by the excitation wavelength and the openangle glaucoma stage.

Matrix-isolation and computational study of H{sub 2}CCCl and H{sub 2}CCBr radicals

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

Zhu, Cheng; Duarte, Luís; Khriachtchev, Leonid, E-mail: leonid.khriachtchev@helsinki.fi

2016-08-21

We report on two new radicals, H{sub 2}CCCl and H{sub 2}CCBr, prepared in low-temperature noble-gas matrices and characterized using infrared spectroscopy. These radicals are made by UV photolysis of HCCCl and HCCBr and subsequent thermal annealing to mobilize hydrogen atoms in the matrices and promote their reaction with the residual precursor molecules. Three characteristic infrared bands are observed for each radical. The assignments are supported by quantum chemical calculations at the B3LYP and CCSD(T) levels of theory with the def2-TZVPPD basis set.

Properties of networks with partially structured and partially random connectivity

NASA Astrophysics Data System (ADS)

Ahmadian, Yashar; Fumarola, Francesco; Miller, Kenneth D.

2015-01-01

Networks studied in many disciplines, including neuroscience and mathematical biology, have connectivity that may be stochastic about some underlying mean connectivity represented by a non-normal matrix. Furthermore, the stochasticity may not be independent and identically distributed (iid) across elements of the connectivity matrix. More generally, the problem of understanding the behavior of stochastic matrices with nontrivial mean structure and correlations arises in many settings. We address this by characterizing large random N ×N matrices of the form A =M +L J R , where M ,L , and R are arbitrary deterministic matrices and J is a random matrix of zero-mean iid elements. M can be non-normal, and L and R allow correlations that have separable dependence on row and column indices. We first provide a general formula for the eigenvalue density of A . For A non-normal, the eigenvalues do not suffice to specify the dynamics induced by A , so we also provide general formulas for the transient evolution of the magnitude of activity and frequency power spectrum in an N -dimensional linear dynamical system with a coupling matrix given by A . These quantities can also be thought of as characterizing the stability and the magnitude of the linear response of a nonlinear network to small perturbations about a fixed point. We derive these formulas and work them out analytically for some examples of M ,L , and R motivated by neurobiological models. We also argue that the persistence as N →∞ of a finite number of randomly distributed outlying eigenvalues outside the support of the eigenvalue density of A , as previously observed, arises in regions of the complex plane Ω where there are nonzero singular values of L-1(z 1 -M ) R-1 (for z ∈Ω ) that vanish as N →∞ . When such singular values do not exist and L and R are equal to the identity, there is a correspondence in the normalized Frobenius norm (but not in the operator norm) between the support of the spectrum of A for J of norm σ and the σ pseudospectrum of M .

Human elastin polypeptides improve the biomechanical properties of three-dimensional matrices through the regulation of elastogenesis.

PubMed

Boccafoschi, Francesca; Ramella, Martina; Sibillano, Teresa; De Caro, Liberato; Giannini, Cinzia; Comparelli, Roberto; Bandiera, Antonella; Cannas, Mario

2015-03-01

The replacement of diseased tissues with biological substitutes with suitable biomechanical properties is one of the most important goal in tissue engineering. Collagen represents a satisfactory choice for scaffolds. Unfortunately, the lack of elasticity represents a restriction to a wide use of collagen for several applications. In this work, we studied the effect of human elastin-like polypeptide (HELP) as hybrid collagen-elastin matrices. In particular, we studied the biomechanical properties of collagen/HELP scaffolds considering several components involved in ECM remodeling (elastin, collagen, fibrillin, lectin-like receptor, metalloproteinases) and cell phenotype (myogenin, myosin heavy chain) with particular awareness for vascular tissue engineering applications. Elastin and collagen content resulted upregulated in collagen-HELP matrices, even showing an improved structural remodeling through the involvement of proteins to a ECM remodeling activity. Moreover, the hybrid matrices enhanced the contractile activity of C2C12 cells concurring to improve the mechanical properties of the scaffold. Finally, small-angle X-ray scattering analyses were performed to enable a very detailed analysis of the matrices at the nanoscale, comparing the scaffolds with native blood vessels. In conclusion, our work shows the use of recombinant HELP, as a very promising complement able to significantly improve the biomechanical properties of three-dimensional collagen matrices in terms of tensile stress and elastic modulus. © 2014 Wiley Periodicals, Inc.

Evaluation of polycaprolactone matrices for the intravaginal delivery of metronidazole in the treatment of bacterial vaginosis.

PubMed

Pathak, Meenakshi; Turner, Mark; Palmer, Cheryn; Coombes, Allan G A

2014-09-01

Microporous, poly (ɛ-caprolactone) (PCL) matrices loaded with the antibacterial, metronidazole were produced by rapidly cooling suspensions of drug powder in PCL solutions in acetone. Drug incorporation in the matrices increased from 2.0% to 10.6% w/w on raising the drug loading of the PCL solution from 5% to 20% w/w measured with respect to the PCL content. Drug loading efficiencies of 40-53% were obtained. Rapid 'burst release' of 35-55% of the metronidazole content was recorded over 24 h when matrices were immersed in simulated vaginal fluid (SVF), due to the presence of large amounts of drug on matrix surface as revealed by Raman microscopy. Gradual release of around 80% of the drug content occurred over the following 12 days. Metronidazole released from PCL matrices in SVF retained antimicrobial activity against Gardnerella vaginalis in vitro at levels up to 97% compared to the free drug. Basic modelling predicted that the concentrations of metronidazole released into vaginal fluid in vivo from a PCL matrix in the form of an intravaginal ring would exceed the minimum inhibitory concentration of metronidazole against G. vaginalis. These findings recommend further investigation of PCL matrices as intravaginal devices for controlled delivery of metronidazole in the treatment and prevention of bacterial vaginosis. © The Author(s) 2014 Reprints and permissions: sagepub.co.uk/journalsPermissions.nav.

Analysis of methylglyoxal in water and biological matrices by capillary zone electrophoresis with diode array detection.

PubMed

do Rosário, Pedro Miguel Alvaro; Cordeiro, Carlos A Alves; Freire, Ana Ponces; Nogueira, José M Florêncio

2005-05-01

We describe a new method for the determination of methylglyoxal in water and biological matrices, using o-phenylenediamine as derivatizing agent and solid-phase extraction followed by capillary zone electrophoresis with diode array detection. 25 mM sodium phosphate running buffers at pH 2.2, 30 kV, and 25 degrees C allowed the best instrumental conditions for the optimum separation of methylglyoxal in a suitable analytical time (< 10 min), using an uncoated fused-silica capillary of 75 microm inner diameter and an effective length of 45.1 cm with an extended light path and the wavelength set to 200 nm. Under optimized instrumental conditions, good reproducibility of the migration time (< 1.1%), precision (< 5%), an excellent linear dynamic range from 0.1 to 3.6 mg/L (r(2) = 0.9997), and low limits of detection (7.2 microg/L) were obtained for methylglyoxal measurements, using the internal standard methodology. Assays on laboratory-spiked tap and ground water samples allowed a remarkable accuracy, presenting yields of 95.0 +/- 4.3 and 94.0 +/- 1.1%, respectively, and good performance to determine methylglyoxal in beer and yeast cells suspensions matrices was also obtained at trace level. The present methodology is a cost-effective alternative for routine quality control analysis, showing to be reliable, sensitive, and with a low sample volume requirement to monitor methylglyoxal in water and biological matrices.

2-Aminobenzamide and 2-Aminobenzoic Acid as New MALDI Matrices Inducing Radical Mediated In-Source Decay of Peptides and Proteins

NASA Astrophysics Data System (ADS)

Smargiasso, Nicolas; Quinton, Loic; de Pauw, Edwin

2012-03-01

One of the mechanisms leading to MALDI in-source decay (MALDI ISD) is the transfer of hydrogen radicals to analytes upon laser irradiation. Analytes such as peptides or proteins may undergo ISD and this method can therefore be exploited for top-down sequencing. When performed on peptides, radical-induced ISD results in production of c- and z-ions, as also found in ETD and ECD activation. Here, we describe two new compounds which, when used as MALDI matrices, are able to efficiently induce ISD of peptides and proteins: 2-aminobenzamide and 2-aminobenzoic acid. In-source reduction of the disulfide bridge containing peptide Calcitonin further confirmed the radicalar mechanism of the ISD process. ISD of peptides led, in addition to c- and z-ions, to the generation of a-, x-, and y-ions both in positive and in negative ion modes. Finally, good sequence coverage was obtained for the sequencing of myoglobin (17 kDa protein), confirming the effectiveness of both 2-aminobenzamide and 2-aminobenzoic acid as MALDI ISD matrices.

2-Aminobenzamide and 2-aminobenzoic acid as new MALDI matrices inducing radical mediated in-source decay of peptides and proteins.

PubMed

Smargiasso, Nicolas; Quinton, Loic; De Pauw, Edwin

2012-03-01

One of the mechanisms leading to MALDI in-source decay (MALDI ISD) is the transfer of hydrogen radicals to analytes upon laser irradiation. Analytes such as peptides or proteins may undergo ISD and this method can therefore be exploited for top-down sequencing. When performed on peptides, radical-induced ISD results in production of c- and z-ions, as also found in ETD and ECD activation. Here, we describe two new compounds which, when used as MALDI matrices, are able to efficiently induce ISD of peptides and proteins: 2-aminobenzamide and 2-aminobenzoic acid. In-source reduction of the disulfide bridge containing peptide Calcitonin further confirmed the radicalar mechanism of the ISD process. ISD of peptides led, in addition to c- and z-ions, to the generation of a-, x-, and y-ions both in positive and in negative ion modes. Finally, good sequence coverage was obtained for the sequencing of myoglobin (17 kDa protein), confirming the effectiveness of both 2-aminobenzamide and 2-aminobenzoic acid as MALDI ISD matrices.

CMV matrices in random matrix theory and integrable systems: a survey

NASA Astrophysics Data System (ADS)

Nenciu, Irina

2006-07-01

We present a survey of recent results concerning a remarkable class of unitary matrices, the CMV matrices. We are particularly interested in the role they play in the theory of random matrices and integrable systems. Throughout the paper we also emphasize the analogies and connections to Jacobi matrices.

Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettes

NASA Astrophysics Data System (ADS)

Spiegel, J. Dominik; Lyskov, Igor; Kleinschmidt, Martin; Marian, Christel M.

2017-01-01

BODIPY-based dyads serve as model systems for the investigation of excitation energy transfer (EET). Through-space EET is brought about by direct and exchange interactions between the transition densities of donor and acceptor localized states. The presence of a molecular linker gives rise to additional charge transfer (CT) contributions. Here, we present a novel approach for the calculation of the excitonic coupling matrix element (ECME) including CT contributions which is based on supermolecular one-electron transition density matrices (STD). The validity of the approach is assessed for a model system of two π -stacked ethylene molecules at varying intermolecular separation. Wave functions and electronic excitation energies of five EET cassettes comprising anthracene as exciton donor and BODIPY as exciton acceptor are obtained by the redesigned combined density functional theory and multireference configuration interaction (DFT/MRCI-R) method. CT contributions to the ECME are shown to be important in the covalently linked EET cassettes.

Estimation of proportions in mixed pixels through their region characterization

NASA Technical Reports Server (NTRS)

Chittineni, C. B. (Principal Investigator)

1981-01-01

A region of mixed pixels can be characterized through the probability density function of proportions of classes in the pixels. Using information from the spectral vectors of a given set of pixels from the mixed pixel region, expressions are developed for obtaining the maximum likelihood estimates of the parameters of probability density functions of proportions. The proportions of classes in the mixed pixels can then be estimated. If the mixed pixels contain objects of two classes, the computation can be reduced by transforming the spectral vectors using a transformation matrix that simultaneously diagonalizes the covariance matrices of the two classes. If the proportions of the classes of a set of mixed pixels from the region are given, then expressions are developed for obtaining the estmates of the parameters of the probability density function of the proportions of mixed pixels. Development of these expressions is based on the criterion of the minimum sum of squares of errors. Experimental results from the processing of remotely sensed agricultural multispectral imagery data are presented.

Modeling quorum sensing trade-offs between bacterial cell density and system extension from open boundaries

NASA Astrophysics Data System (ADS)

Marenda, Mattia; Zanardo, Marina; Trovato, Antonio; Seno, Flavio; Squartini, Andrea

2016-12-01

Bacterial communities undergo collective behavioural switches upon producing and sensing diffusible signal molecules; a mechanism referred to as Quorum Sensing (QS). Exemplarily, biofilm organic matrices are built concertedly by bacteria in several environments. QS scope in bacterial ecology has been debated for over 20 years. Different perspectives counterpose the role of density reporter for populations to that of local environment diffusivity probe for individual cells. Here we devise a model system where tubes of different heights contain matrix-embedded producers and sensors. These tubes allow non-limiting signal diffusion from one open end, thereby showing that population spatial extension away from an open boundary can be a main critical factor in QS. Experimental data, successfully recapitulated by a comprehensive mathematical model, demonstrate how tube height can overtake the role of producer density in triggering sensor activation. The biotic degradation of the signal is found to play a major role and to be species-specific and entirely feedback-independent.

Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding

DOE PAGES

Zhang, Hong; Zapol, Peter; Dixon, David A.; ...

2015-11-17

The Shift-and-invert parallel spectral transformations (SIPs), a computational approach to solve sparse eigenvalue problems, is developed for massively parallel architectures with exceptional parallel scalability and robustness. The capabilities of SIPs are demonstrated by diagonalization of density-functional based tight-binding (DFTB) Hamiltonian and overlap matrices for single-wall metallic carbon nanotubes, diamond nanowires, and bulk diamond crystals. The largest (smallest) example studied is a 128,000 (2000) atom nanotube for which ~330,000 (~5600) eigenvalues and eigenfunctions are obtained in ~190 (~5) seconds when parallelized over 266,144 (16,384) Blue Gene/Q cores. Weak scaling and strong scaling of SIPs are analyzed and the performance of SIPsmore » is compared with other novel methods. Different matrix ordering methods are investigated to reduce the cost of the factorization step, which dominates the time-to-solution at the strong scaling limit. As a result, a parallel implementation of assembling the density matrix from the distributed eigenvectors is demonstrated.« less

Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding

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

Zhang, Hong; Zapol, Peter; Dixon, David A.

The Shift-and-invert parallel spectral transformations (SIPs), a computational approach to solve sparse eigenvalue problems, is developed for massively parallel architectures with exceptional parallel scalability and robustness. The capabilities of SIPs are demonstrated by diagonalization of density-functional based tight-binding (DFTB) Hamiltonian and overlap matrices for single-wall metallic carbon nanotubes, diamond nanowires, and bulk diamond crystals. The largest (smallest) example studied is a 128,000 (2000) atom nanotube for which ~330,000 (~5600) eigenvalues and eigenfunctions are obtained in ~190 (~5) seconds when parallelized over 266,144 (16,384) Blue Gene/Q cores. Weak scaling and strong scaling of SIPs are analyzed and the performance of SIPsmore » is compared with other novel methods. Different matrix ordering methods are investigated to reduce the cost of the factorization step, which dominates the time-to-solution at the strong scaling limit. As a result, a parallel implementation of assembling the density matrix from the distributed eigenvectors is demonstrated.« less

Modeling quorum sensing trade-offs between bacterial cell density and system extension from open boundaries.

PubMed

Marenda, Mattia; Zanardo, Marina; Trovato, Antonio; Seno, Flavio; Squartini, Andrea

2016-12-14

Bacterial communities undergo collective behavioural switches upon producing and sensing diffusible signal molecules; a mechanism referred to as Quorum Sensing (QS). Exemplarily, biofilm organic matrices are built concertedly by bacteria in several environments. QS scope in bacterial ecology has been debated for over 20 years. Different perspectives counterpose the role of density reporter for populations to that of local environment diffusivity probe for individual cells. Here we devise a model system where tubes of different heights contain matrix-embedded producers and sensors. These tubes allow non-limiting signal diffusion from one open end, thereby showing that population spatial extension away from an open boundary can be a main critical factor in QS. Experimental data, successfully recapitulated by a comprehensive mathematical model, demonstrate how tube height can overtake the role of producer density in triggering sensor activation. The biotic degradation of the signal is found to play a major role and to be species-specific and entirely feedback-independent.

Topological order following a quantum quench

NASA Astrophysics Data System (ADS)

Tsomokos, Dimitris I.; Hamma, Alioscia; Zhang, Wen; Haas, Stephan; Fazio, Rosario

2009-12-01

We determine the conditions under which topological order survives a rapid quantum quench. Specifically, we consider the case where a quantum spin system is prepared in the ground state of the toric code model and, after the quench, it evolves with a Hamiltonian that does not support topological order. We provide analytical results supported by numerical evidence for a variety of quench Hamiltonians. The robustness of topological order under nonequilibrium situations is tested by studying the topological entropy and a dynamical measure, which makes use of the similarity between partial density matrices obtained from different topological sectors.

Degree of coherence for vectorial electromagnetic fields as the distance between correlation matrices.

PubMed

Luis, Alfredo

2007-04-01

We assess the degree of coherence of vectorial electromagnetic fields in the space-frequency domain as the distance between the cross-spectral density matrix and the identity matrix representing completely incoherent light. This definition is compared with previous approaches. It is shown that this distance provides an upper bound for the degree of coherence and visibility for any pair of scalar waves obtained by linear combinations of the original fields. This same approach emerges when applying a previous definition of global coherence to a Young interferometer.

Engineering of M13 Bacteriophage for Development of Tissue Engineering Materials.

PubMed

Jin, Hyo-Eon; Lee, Seung-Wuk

2018-01-01

M13 bacteriophages have several qualities that make them attractive candidates as building blocks for tissue regenerating scaffold materials. Through genetic engineering, a high density of functional peptides and proteins can be simultaneously displayed on the M13 bacteriophage's outer coat proteins. The resulting phage can self-assemble into nanofibrous network structures and can guide the tissue morphogenesis through proliferation, differentiation and apoptosis. In this manuscript, we will describe methods to develop major coat-engineered M13 phages as a basic building block and aligned tissue-like matrices to develop regenerative nanomaterials.

Experimental realization of quantum cheque using a five-qubit quantum computer

NASA Astrophysics Data System (ADS)

Behera, Bikash K.; Banerjee, Anindita; Panigrahi, Prasanta K.

2017-12-01

Quantum cheques could be a forgery-free way to make transaction in a quantum networked banking system with perfect security against any no-signalling adversary. Here, we demonstrate the implementation of quantum cheque, proposed by Moulick and Panigrahi (Quantum Inf Process 15:2475-2486, 2016), using the five-qubit IBM quantum computer. Appropriate single qubit, CNOT and Fredkin gates are used in an optimized configuration. The accuracy of implementation is checked and verified through quantum state tomography by comparing results from the theoretical and experimental density matrices.

Separability criteria based on Heisenberg–Weyl representation of density matrices

NASA Astrophysics Data System (ADS)

Chang, Jingmei; Cui, Meiyu; Zhang, Tinggui; Fei, Shao-Ming

2018-03-01

Separability is an important problem in theory of quantum entanglement. By using the Bloch representation of quantum states in terms of the Heisenberg–Weyl observable basis, we present a new separability criterion for bipartite quantum systems. It is shown that this criterion can be better than the previous ones in detecting entanglement. The results are generalized to multipartite quantum states. Project supported by the National Natural Science Foundation of China (Grant Nos. 11501153, 11661031, and 11675113) and the National Natural Science Foundation of Hainan Province, China (Grant No. 20161006).

Mechanical Four-Pole Parameters: Transmission Matrices

DTIC Science & Technology

1976-04-19

moment of inertia, it is pcssible to state that 1, = i2 ’jV 2 (127) ~ =v 2 ,(128) B, = B2 ,(129) el e2 (130) 28 1 -JA 0 0 P2 0 1 0 0 VM 0 1 j :(. 131 ...Eq. 129 now becomes + JCI ,2(1.32) so that F1 1 -JaM 0 0 F2 V, 0 1 0 0 V2 ~ :~ (133) B. 0 0o 1 Jcn B 2 1 2 3. Spring of Stiffness K in Cascade [Fig...transmission matrix is that of Eq. 131 in which the element - JaM has been replaced py - Za. 9. VALUES OF TRANSMISSION MATRICES (BERNOULLI-EUER BEANS

Sustained Simultaneous Delivery of Metronidazole and Doxycycline From Polycaprolactone Matrices Designed for Intravaginal Treatment of Pelvic Inflammatory Disease.

PubMed

Pathak, Meenakshi; Coombes, Allan G A; Ryu, BoMi; Cabot, Peter J; Turner, Mark S; Palmer, Cheryn; Wang, Dongjie; Steadman, Kathryn J

2018-03-01

Poly(ɛ-caprolactone) (PCL) intravaginal matrices were produced for local delivery of a combination of antibacterials, by rapidly cooling a mixture of drug powders dispersed in PCL solution. Matrices loaded with different combinations of metronidazole (10%, 15%, and 20% w/w) and doxycycline (10% w/w) were evaluated in vitro for release behavior and antibacterial activity. Rapid "burst release" of 8%-15% of the doxycycline content and 31%-37% of the metronidazole content occurred within 24 h when matrices were immersed in simulated vaginal fluid at 37°C. The remaining drug was extracted gradually over 14 days to a maximum of 65%-73% for doxycycline and 62%-71% for metronidazole. High levels of antibacterial activity up to 89%-91% against Gardnerella vaginalis and 84%-92% against Neisseria gonorrhoeae were recorded in vitro for release media collected on day 14, compared to "nonformulated" metronidazole and doxycycline solutions. Based on the in vitro data, the minimum levels of doxycycline and metronidazole released from PCL matrices in the form of intravaginal rings into vaginal fluid in vivo were predicted to exceed the minimum inhibitory concentrations for N. gonorrhea (reported range 0.5-4.0 μg/mL) and G. vaginalis (reported range 2-12.8 μg/mL) respectively, which are 2 of the major causative agents for pelvic inflammatory disease. Copyright © 2018. Published by Elsevier Inc.

Three-dimensional neural differentiation of embryonic stem cells with ACM induction in microfibrous matrices in bioreactors.

PubMed

Liu, Ning; Ouyang, Anli; Li, Yan; Yang, Shang-Tian

2013-01-01

The clinical use of pluripotent stem cell (PSC)-derived neural cells requires an efficient differentiation process for mass production in a bioreactor. Toward this goal, neural differentiation of murine embryonic stem cells (ESCs) in three-dimensional (3D) polyethylene terephthalate microfibrous matrices was investigated in this study. To streamline the process and provide a platform for process integration, the neural differentiation of ESCs was induced with astrocyte-conditioned medium without the formation of embryoid bodies, starting from undifferentiated ESC aggregates expanded in a suspension bioreactor. The 3D neural differentiation was able to generate a complex neural network in the matrices. When compared to 2D differentiation, 3D differentiation in microfibrous matrices resulted in a higher percentage of nestin-positive cells (68% vs. 54%) and upregulated gene expressions of nestin, Nurr1, and tyrosine hydroxylase. High purity of neural differentiation in 3D microfibrous matrix was also demonstrated in a spinner bioreactor with 74% nestin + cells. This study demonstrated the feasibility of a scalable process based on 3D differentiation in microfibrous matrices for the production of ESC-derived neural cells. © 2013 American Institute of Chemical Engineers.

Cationized pullulan 3D matrices as new materials for gene transfer.

PubMed

San Juan, Aurélie; Hlawaty, Hanna; Chaubet, Frédéric; Letourneur, Didier; Feldman, Laurent J

2007-08-01

This study deals with the development of a novel biocompatible cationized pullulan three-dimensional matrix for gene delivery. A water-soluble cationic polysaccharide, diethylaminoethyl-pullulan (DEAE-pullulan), was first synthesized and characterized. Fluorescence quenching and gel retardation assays evidenced the complexation in solution of DNA with DEAE-pullulan, but not with neutral pullulan. On cultured smooth muscle cells (SMCs) incubated with DEAE-pullulan and a plasmid vector expressing a secreted form of alkaline phosphatase (pSEAP), SEAP activity was 150-fold higher than with pSEAP alone or pSEAP with neutral pullulan. DEAE-pullulan was then chemically crosslinked using phosphorus oxychloride. The resulting matrices were obtained in less than a minute and molded as discs of 12 mm diameter and 2 mm thickness. Such DEAE-pullulan 3D matrices were loaded with up to 50 microg of plasmid DNA, with a homogeneous plasmid loading observed with YOYO-1 fluorescence staining. Moreover, the DEAE-pullulan matrix was shown to protect pSEAP from DNase I degradation. Incubation of cultured SMCs with pSEAP-loaded DEAE-pullulan matrices resulted in significant gene transfer without cell toxicity. This study suggests that these cationized pullulan 3D matrices could be useful biomaterials for local gene transfer.

Matrix-assisted laser desorption/ionization imaging mass spectrometry for direct measurement of clozapine in rat brain tissue.

PubMed

Hsieh, Yunsheng; Casale, Roger; Fukuda, Elaine; Chen, Jiwen; Knemeyer, Ian; Wingate, Julia; Morrison, Richard; Korfmacher, Walter

2006-01-01

Matrix-assisted laser desorption/ionization hyphenated with quadrupole time-of-flight (QTOF) mass spectrometry (MS) has been used to directly determine the distribution of pharmaceuticals in rat brain tissue slices which might unravel their disposition for new drug development. Clozapine, an antipsychotic drug, and norclozapine were used as model compounds to investigate fundamental parameters such as matrix and solvent effects and irradiance dependence on MALDI intensity but also to address the issues with direct tissue imaging MS technique such as (1) uniform coating by the matrix, (2) linearity of MALDI signals, and (3) redistribution of surface analytes. The tissue sections were coated with various matrices on MALDI plates by airspray deposition prior to MS detection. MALDI signals of analytes were detected by monitoring the dissociation of the individual protonated molecules to their predominant MS/MS product ions. The matrices were chosen for tissue applications based on their ability to form a homogeneous coating of dense crystals and to yield greater sensitivity. Images revealing the spatial localization in tissue sections using MALDI-QTOF following a direct infusion of (3)H-clozapine into rat brain were found to be in good correlation with those using a radioautographic approach. The density of clozapine and its major metabolites from whole brain homogenates was further confirmed using fast high-performance liquid chromatography/tandem mass spectrometry (HPLC-MS/MS) procedures. Copyright (c) 2006 John Wiley & Sons, Ltd.

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library.

PubMed

Mohr, Stephan; Dawson, William; Wagner, Michael; Caliste, Damien; Nakajima, Takahito; Genovese, Luigi

2017-10-10

We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized basis sets. The library is based on a flexible and efficient expansion in terms of Chebyshev polynomials and presently features the calculation of the density matrix, the calculation of matrix powers for arbitrary powers, and the extraction of eigenvalues in a selected interval. CheSS is able to exploit the sparsity of the matrices and scales linearly with respect to the number of nonzero entries, making it well-suited for large-scale calculations. The approach is particularly adapted for setups leading to small spectral widths of the involved matrices and outperforms alternative methods in this regime. By coupling CheSS to the DFT code BigDFT, we show that such a favorable setup is indeed possible in practice. In addition, the approach based on Chebyshev polynomials can be massively parallelized, and CheSS exhibits excellent scaling up to thousands of cores even for relatively small matrix sizes.

Effect of breathing-hole size on the electrochemical species in a free-breathing cathode of a DMFC

NASA Astrophysics Data System (ADS)

Hwang, J. J.; Wu, S. D.; Lai, L. K.; Chen, C. K.; Lai, D. Y.

A three-dimensional numerical model is developed to study the electrochemical species characteristics in a free-breathing cathode of a direct methanol fuel cell (DMFC). A perforated current collector is attached to the porous cathode that breathes the fresh air through an array of orifices. The radius of the orifice is varied to examine its effect on the electrochemical performance. Gas flow in the porous cathode is governed by the Darcy equation with constant porosity and permeability. The multi-species diffusive transports in the porous cathode are described using the Stefan-Maxwell equation. Electrochemical reaction on the surfaces of the porous matrices is depicted via the Butler-Volmer equation. The charge transports in the porous matrices are dealt with by Ohm's law. The coupled equations are solved by a finite-element-based CFD technique. Detailed distributions of electrochemical species characteristics such as flow velocities, species mass fractions, species fluxes, and current densities are presented. The optimal breathing-hole radius is derived from the current drawn out of the porous cathode under a fixed overpotential.

Orthogonal Polynomials on the Unit Circle with Fibonacci Verblunsky Coefficients, II. Applications

NASA Astrophysics Data System (ADS)

Damanik, David; Munger, Paul; Yessen, William N.

2013-10-01

We consider CMV matrices with Verblunsky coefficients determined in an appropriate way by the Fibonacci sequence and present two applications of the spectral theory of such matrices to problems in mathematical physics. In our first application we estimate the spreading rates of quantum walks on the line with time-independent coins following the Fibonacci sequence. The estimates we obtain are explicit in terms of the parameters of the system. In our second application, we establish a connection between the classical nearest neighbor Ising model on the one-dimensional lattice in the complex magnetic field regime, and CMV operators. In particular, given a sequence of nearest-neighbor interaction couplings, we construct a sequence of Verblunsky coefficients, such that the support of the Lee-Yang zeros of the partition function for the Ising model in the thermodynamic limit coincides with the essential spectrum of the CMV matrix with the constructed Verblunsky coefficients. Under certain technical conditions, we also show that the zeros distribution measure coincides with the density of states measure for the CMV matrix.

Processing and properties of magnesium containing a dense uniform dispersion of nanoparticles.

PubMed

Chen, Lian-Yi; Xu, Jia-Quan; Choi, Hongseok; Pozuelo, Marta; Ma, Xiaolong; Bhowmick, Sanjit; Yang, Jenn-Ming; Mathaudhu, Suveen; Li, Xiao-Chun

2015-12-24

Magnesium is a light metal, with a density two-thirds that of aluminium, is abundant on Earth and is biocompatible; it thus has the potential to improve energy efficiency and system performance in aerospace, automobile, defence, mobile electronics and biomedical applications. However, conventional synthesis and processing methods (alloying and thermomechanical processing) have reached certain limits in further improving the properties of magnesium and other metals. Ceramic particles have been introduced into metal matrices to improve the strength of the metals, but unfortunately, ceramic microparticles severely degrade the plasticity and machinability of metals, and nanoparticles, although they have the potential to improve strength while maintaining or even improving the plasticity of metals, are difficult to disperse uniformly in metal matrices. Here we show that a dense uniform dispersion of silicon carbide nanoparticles (14 per cent by volume) in magnesium can be achieved through a nanoparticle self-stabilization mechanism in molten metal. An enhancement of strength, stiffness, plasticity and high-temperature stability is simultaneously achieved, delivering a higher specific yield strength and higher specific modulus than almost all structural metals.

Nonlinear QR code based optical image encryption using spiral phase transform, equal modulus decomposition and singular value decomposition

NASA Astrophysics Data System (ADS)

Kumar, Ravi; Bhaduri, Basanta; Nishchal, Naveen K.

2018-01-01

In this study, we propose a quick response (QR) code based nonlinear optical image encryption technique using spiral phase transform (SPT), equal modulus decomposition (EMD) and singular value decomposition (SVD). First, the primary image is converted into a QR code and then multiplied with a spiral phase mask (SPM). Next, the product is spiral phase transformed with particular spiral phase function, and further, the EMD is performed on the output of SPT, which results into two complex images, Z 1 and Z 2. Among these, Z 1 is further Fresnel propagated with distance d, and Z 2 is reserved as a decryption key. Afterwards, SVD is performed on Fresnel propagated output to get three decomposed matrices i.e. one diagonal matrix and two unitary matrices. The two unitary matrices are modulated with two different SPMs and then, the inverse SVD is performed using the diagonal matrix and modulated unitary matrices to get the final encrypted image. Numerical simulation results confirm the validity and effectiveness of the proposed technique. The proposed technique is robust against noise attack, specific attack, and brutal force attack. Simulation results are presented in support of the proposed idea.

Prediction of general mental ability based on neural oscillation measures of sleep.

PubMed

Bódizs, Róbert; Kis, Tamás; Lázár, Alpár Sándor; Havrán, Linda; Rigó, Péter; Clemens, Zsófia; Halász, Péter

2005-09-01

The usual assessment of general mental ability (or intelligence) is based on performance attained in reasoning and problem-solving tasks. Differences in general mental ability have been associated with event-related neural activity patterns of the wakeful working brain or physical, chemical and electrical brain features measured during wakeful resting conditions. Recent evidences suggest that specific sleep electroencephalogram oscillations are related to wakeful cognitive performances. Our aim is to reveal the relationship between non-rapid eye movement sleep-specific oscillations (the slow oscillation, delta activity, slow and fast sleep spindle density, the grouping of slow and fast sleep spindles) and general mental ability assessed by the Raven Progressive Matrices Test (RPMT). The grouping of fast sleep spindles by the cortical slow oscillation in the left frontopolar derivation (Fp1) as well as the density of fast sleep spindles over the right frontal area (Fp2, F4), correlated positively with general mental ability. Data from those selected electrodes that showed the high correlations with general mental ability explained almost 70% of interindividual variance in RPMT scores. Results suggest that individual differences in general mental ability are reflected in fast sleep spindle-related oscillatory activity measured over the frontal cortex.

A Brief Historical Introduction to Matrices and Their Applications

ERIC Educational Resources Information Center

Debnath, L.

2014-01-01

This paper deals with the ancient origin of matrices, and the system of linear equations. Included are algebraic properties of matrices, determinants, linear transformations, and Cramer's Rule for solving the system of algebraic equations. Special attention is given to some special matrices, including matrices in graph theory and electrical…

Laminin active peptide/agarose matrices as multifunctional biomaterials for tissue engineering.

PubMed

Yamada, Yuji; Hozumi, Kentaro; Aso, Akihiro; Hotta, Atsushi; Toma, Kazunori; Katagiri, Fumihiko; Kikkawa, Yamato; Nomizu, Motoyoshi

2012-06-01

Cell adhesive peptides derived from extracellular matrix components are potential candidates to afford bio-adhesiveness to cell culture scaffolds for tissue engineering. Previously, we covalently conjugated bioactive laminin peptides to polysaccharides, such as chitosan and alginate, and demonstrated their advantages as biomaterials. Here, we prepared functional polysaccharide matrices by mixing laminin active peptides and agarose gel. Several laminin peptide/agarose matrices showed cell attachment activity. In particular, peptide AG73 (RKRLQVQLSIRT)/agarose matrices promoted strong cell attachment and the cell behavior depended on the stiffness of agarose matrices. Fibroblasts formed spheroid structures on the soft AG73/agarose matrices while the cells formed a monolayer with elongated morphologies on the stiff matrices. On the stiff AG73/agarose matrices, neuronal cells extended neuritic processes and endothelial cells formed capillary-like networks. In addition, salivary gland cells formed acini-like structures on the soft matrices. These results suggest that the peptide/agarose matrices are useful for both two- and three-dimensional cell culture systems as a multifunctional biomaterial for tissue engineering. Copyright © 2012 Elsevier Ltd. All rights reserved.

New approach on trace analysis of triclosan in personal care products, biological and environmental matrices.

PubMed

Silva, Ana Rita M; Nogueira, J M F

2008-02-15

Stir bar sorptive extraction and liquid desorption followed by high performance liquid chromatography with diode array detection (SBSE-LD-LC-DAD) is proposed for the determination of triclosan in personal care products, biological and environmental matrices, which is included in the priority lists, set by several international regulatory organizations. Instrumental conditions and experimental parameters that affecting SBSE-LD efficiency are fully discussed. Throughout systematic assays on 25 mL water samples spiked at the 10.0 microg L(-1) level, it had been established that stir bars coated with 126 microL of polydimethylsiloxane, an equilibrium time of 1h (1000 rpm) and acetonitrile under sonification (60 min) as back-extraction solvent, allowed the best analytical performance to determine triclosan in water matrices. From the data obtained, good recovery and remarkable repeatability were attained, providing experimental average yields (78.5+/-2.2%), although slightly lower than the theoretical equilibrium (99.7%) described by the octanol-water partition coefficients (K(PDMS/W)0.9992) from 0.4 to 108.0 microg L(-1). The application of the present method to determine triclosan in real matrices such as commercial toothpaste, saliva and urban wastewater samples, allowed appropriate selectivity, high sensitivity and accuracy using the standard addition methodology. The proposed method showed to be feasible and sensitive with a low-sample volume requirement to monitor triclosan in personal care products, biological and environmental matrices at the trace level, in compliance with international regulatory directives.

Infrared Spectra of the n-PROPYL and i-PROPYL Radicals in Solid Para-Hydrogen

NASA Astrophysics Data System (ADS)

Pullen, Gregory T.; Franke, Peter R.; Douberly, Gary E.; Lee, Yuan-Pern

2017-06-01

We report the infrared spectra of the n-propyl and i-propyl radicals measured in solid para-hydrogen (p-H_2) matrices at 3.2 K. n-Propyl and i-propyl radicals were produced via the 248 nm irradiation of matrices formed by co-depositing p-H_2 and either 1-Iodopropane (n-propyl) or 2-Iodopropane (i-propyl). Secondary photolysis was used to group spectral lines all due to the same species. Lines in the C-H stretching region were compared to previous work using the Helium Nanodroplet Isolation (HENDI) technique, and are in excellent agreement. In addition to a few lines previously measured in Ar matrices, we observe many previously unreported bands below 2000 \\wn, which we attribute to the n-propyl and i-propyl radicals. The assignment of features below 2000 \\wn are made via comparisons to anharmonic VPT2+K frequency computations. Peter R. Franke, Daniel P. Tabor, Christopher P. Moradi, Gary E. Douberly, Jay Agarwal, Henry F. Schaefer III, and Edwin L. Sibert III, Journal of Chemical Physics 145, 224304 (2016).

Dia-Interacting Protein (DIP) Imposes Migratory Plasticity in mDia2-Dependent Tumor Cells in Three-Dimensional Matrices

PubMed Central

Wyse, Meghan M.; Lei, Jun; Nestor-Kalinoski, Andrea L.; Eisenmann, Kathryn M.

2012-01-01

Tumor cells rely upon membrane pliancy to escape primary lesions and invade secondary metastatic sites. This process relies upon localized assembly and disassembly cycles of F-actin that support and underlie the plasma membrane. Dynamic actin generates both spear-like and bleb structures respectively characterizing mesenchymal and amoeboid motility programs utilized by metastatic cells in three-dimensional matrices. The molecular mechanism and physiological trigger(s) driving membrane plasticity are poorly understood. mDia formins are F-actin assembly factors directing membrane pliancy in motile cells. mDia2 is functionally coupled with its binding partner DIP, regulating cortical actin and inducing membrane blebbing in amoeboid cells. Here we show that mDia2 and DIP co-tether to nascent blebs and this linkage is required for bleb formation. DIP controls mesenchymal/amoeboid cell interconvertability, while CXCL12 induces assembly of mDia2:DIP complexes to bleb cortices in 3D matrices. These results demonstrate how DIP-directed mDia2-dependent F-actin dynamics regulate morphological plasticity in motile cancer cells. PMID:23024796

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

Ranjanomennahary, P.; Ghalila, S. Sevestre; Malouche, D

Purpose: Hip fracture is a serious health problem and textural methods are being developed to assess bone quality. The authors aimed to perform textural analysis at femur on high-resolution digital radiographs compared to three-dimensional (3D) microarchitecture comparatively to bone mineral density. Methods: Sixteen cadaveric femurs were imaged with an x-ray device using a C-MOS sensor. One 17 mm square region of interest (ROI) was selected in the femoral head (FH) and one in the great trochanter (GT). Two-dimensional (2D) textural features from the co-occurrence matrices were extracted. Site-matched measurements of bone mineral density were performed. Inside each ROI, a 16more » mm diameter core was extracted. Apparent density (D{sub app}) and bone volume proportion (BV/TV{sub Arch}) were measured from a defatted bone core using Archimedes' principle. Microcomputed tomography images of the entire length of the core were obtained (Skyscan 1072) at 19.8 {mu}m of resolution and usual 3D morphometric parameters were computed on the binary volume after calibration from BV/TV{sub Arch}. Then, bone surface/bone volume, trabecular thickness, trabecular separation, and trabecular number were obtained by direct methods without model assumption and the structure model index was calculated. Results: In univariate analysis, the correlation coefficients between 2D textural features and 3D morphological parameters reached 0.83 at the FH and 0.79 at the GT. In multivariate canonical correlation analysis, coefficients of the first component reached 0.95 at the FH and 0.88 at the GT. Conclusions: Digital radiographs, widely available and economically viable, are an alternative method for evaluating bone microarchitectural structure.« less

Fractal heterogeneity in minimal matrix models of scars modulates stiff-niche stem-cell responses via nuclear exit of a mechanorepressor

NASA Astrophysics Data System (ADS)

Dingal, P. C. Dave P.; Bradshaw, Andrew M.; Cho, Sangkyun; Raab, Matthew; Buxboim, Amnon; Swift, Joe; Discher, Dennis E.

2015-09-01

Scarring is a long-lasting problem in higher animals, and reductionist approaches could aid in developing treatments. Here, we show that copolymerization of collagen I with polyacrylamide produces minimal matrix models of scars (MMMS), in which fractal-fibre bundles segregate heterogeneously to the hydrogel subsurface. Matrix stiffens locally--as in scars--while allowing separate control over adhesive-ligand density. The MMMS elicits scar-like phenotypes from mesenchymal stem cells (MSCs): cells spread and polarize quickly, increasing nucleoskeletal lamin-A yet expressing the `scar marker' smooth muscle actin (SMA) more slowly. Surprisingly, expression responses to MMMS exhibit less cell-to-cell noise than homogeneously stiff gels. Such differences from bulk-average responses arise because a strong SMA repressor, NKX2.5, slowly exits the nucleus on rigid matrices. NKX2.5 overexpression overrides rigid phenotypes, inhibiting SMA and cell spreading, whereas cytoplasm-localized NKX2.5 mutants degrade in well-spread cells. MSCs thus form a `mechanical memory' of rigidity by progressively suppressing NKX2.5, thereby elevating SMA in a scar-like state.

Miscellaneous methods for measuring matric or water potential

USGS Publications Warehouse

Scanlon, Bridget R.; Andraski, Brian J.; Bilskie, Jim; Dane, Jacob H.; Topp, G. Clarke

2002-01-01

A variety of techniques to measure matric potential or water potential in the laboratory and in the field are described in this section. The techniques described herein require equilibration of some medium whose matric or water potential can be determined from previous calibration or can be measured directly. Under equilibrium conditions the matric or water potential of the medium is equal to that of the soil. The techniques can be divided into: (i) those that measure matric potential and (ii) those that measure water potential (sum of matric and osmotic potentials). Matric potential is determined when the sensor matrix is in direct contact with the soil, so salts are free to diffuse in or out of the sensor matrix, and the equilibrium measurement therefore reflects matric forces acting on the water. Water potential is determined when the sensor is separated from the soil by a vapor gap, so salts are not free to move in or out of the sensor, and the equilibrium measurement reflects the sum of the matric and osmotic forces acting on the water.Seven different techniques are described in this section. Those that measure matric potential include (i) heat dissipation sensors, (ii) electrical resistance sensors, (iii) frequency domain and time domain sensors, and (iv) electro-optical switches. A method that can be used to measure matric potential or water potential is the (v) filter paper method. Techniques that measure water potential include (vi) the Dew Point Potentiameter (Decagon Devices, Inc., Pullman, WA1) (water activity meter) and (vii) vapor equilibration.The first four techniques are electronically based methods for measuring matric potential. Heat dissipation sensors and electrical resistance sensors infer matric potential from previously determined calibration relations between sensor heat dissipation or electrical resistance and matric potential. Frequency-domain and timedomain matric potential sensors measure water content, which is related to matric potential of the sensor through calibration. Electro-optical switches measure changes in light transmission through thin, nylon filters as they absorb or desorb water in response to changes in matric potential. Heat dissipation sensors and electrical resistance sensors are used primarily in the field to provide information on matric potential. Frequency domain matric potential sensors are new and have not been widely used. Time domain matric potential sensors and electro-optical switches are new and have not been commercialized. For the fifth technique, filter paper is used as the standard matrix. The filter paper technique measures matric potential when the filter paper is in direct contact with soil or water potential when separated from soil by a vapor gap. The Dew Point Potentiameter calculates water potential from the measured dew point and sample temperature. The vapor equilibration technique involves equilibration of soil samples with salt solutions of known osmotic potential. The filter paper, Dew Point Potentiameter, and vapor equilibration techniques are generally used in the laboratory to measure water potential of disturbed field samples or to measure water potential for water retention functions.

Master Lovas-Andai and equivalent formulas verifying the 8/33 two-qubit Hilbert-Schmidt separability probability and companion rational-valued conjectures

NASA Astrophysics Data System (ADS)

Slater, Paul B.

2018-04-01

We begin by investigating relationships between two forms of Hilbert-Schmidt two-rebit and two-qubit "separability functions"—those recently advanced by Lovas and Andai (J Phys A Math Theor 50(29):295303, 2017), and those earlier presented by Slater (J Phys A 40(47):14279, 2007). In the Lovas-Andai framework, the independent variable ɛ \\in [0,1] is the ratio σ (V) of the singular values of the 2 × 2 matrix V=D_2^{1/2} D_1^{-1/2} formed from the two 2 × 2 diagonal blocks (D_1, D_2) of a 4 × 4 density matrix D= ||ρ _{ij}||. In the Slater setting, the independent variable μ is the diagonal-entry ratio √{ρ _{11} ρ _ {44}/ρ _ {22 ρ _ {33}}}—with, of central importance, μ =ɛ or μ =1/ɛ when both D_1 and D_2 are themselves diagonal. Lovas and Andai established that their two-rebit "separability function" \\tilde{χ }_1 (ɛ ) (≈ ɛ ) yields the previously conjectured Hilbert-Schmidt separability probability of 29/64. We are able, in the Slater framework (using cylindrical algebraic decompositions [CAD] to enforce positivity constraints), to reproduce this result. Further, we newly find its two-qubit, two-quater[nionic]-bit and "two-octo[nionic]-bit" counterparts, \\tilde{χ _2}(ɛ ) =1/3 ɛ ^2 ( 4-ɛ ^2) , \\tilde{χ _4}(ɛ ) =1/35 ɛ ^4 ( 15 ɛ ^4-64 ɛ ^2+84) and \\tilde{χ _8} (ɛ )= 1/1287ɛ ^8 ( 1155 ɛ ^8-7680 ɛ ^6+20160 ɛ ^4-25088 ɛ ^2+12740) . These immediately lead to predictions of Hilbert-Schmidt separability/PPT-probabilities of 8/33, 26/323 and 44482/4091349, in full agreement with those of the "concise formula" (Slater in J Phys A 46:445302, 2013), and, additionally, of a "specialized induced measure" formula. Then, we find a Lovas-Andai "master formula," \\tilde{χ _d}(ɛ )= ɛ ^d Γ (d+1)^3 _3\\tilde{F}_2( -{d/2,d/2,d;d/2+1,3 d/2+1;ɛ ^2) }/{Γ ( d/2+1) ^2}, encompassing both even and odd values of d. Remarkably, we are able to obtain the \\tilde{χ _d}(ɛ ) formulas, d=1,2,4, applicable to full (9-, 15-, 27-) dimensional sets of density matrices, by analyzing (6-, 9, 15-) dimensional sets, with not only diagonal D_1 and D_2, but also an additional pair of nullified entries. Nullification of a further pair still leads to X-matrices, for which a distinctly different, simple Dyson-index phenomenon is noted. C. Koutschan, then, using his HolonomicFunctions program, develops an order-4 recurrence satisfied by the predictions of the several formulas, establishing their equivalence. A two-qubit separability probability of 1-256/27 π ^2 is obtained based on the operator monotone function √{x}, with the use of \\tilde{χ _2}(ɛ ).

Projective limits of state spaces II. Quantum formalism

NASA Astrophysics Data System (ADS)

Lanéry, Suzanne; Thiemann, Thomas

2017-06-01

In this series of papers, we investigate the projective framework initiated by Kijowski (1977) and Okołów (2009, 2014, 2013), which describes the states of a quantum theory as projective families of density matrices. A short reading guide to the series can be found in Lanéry (2016). After discussing the formalism at the classical level in a first paper (Lanéry, 2017), the present second paper is devoted to the quantum theory. In particular, we inspect in detail how such quantum projective state spaces relate to inductive limit Hilbert spaces and to infinite tensor product constructions (Lanéry, 2016, subsection 3.1) [1]. Regarding the quantization of classical projective structures into quantum ones, we extend the results by Okołów (2013), that were set up in the context of linear configuration spaces, to configuration spaces given by simply-connected Lie groups, and to holomorphic quantization of complex phase spaces (Lanéry, 2016, subsection 2.2) [1].

First-principles study of Au–Cu alloy surface changes induced by gas adsorption of CO, NO, or O{sub 2}

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

Dhifallah, Marwa; Université de Gabes, Unité de recherche environnement, Catalyse et Analyse des Procédés, 6072 Gabes; Dhouib, Adnene

2016-07-14

The surface composition of bimetallics can be strongly altered by adsorbing molecules where the metal with the strongest interaction with the adsorbate segregates into the surface. To investigate the effect of reactive gas on the surface composition of Au–Cu alloy, we examined by means of density functional theory to study the segregation behavior of copper in gold matrices. The adsorption mechanisms of CO, NO, and O{sub 2} gas molecules on gold, copper, and gold-copper low index (111), (100), and (110) surfaces were analyzed from energetic and electronic points of view. Our results show a strong segregation of Cu toward themore » (110) surface in the presence of all adsorbed molecules. Interestingly, the Cu segregation toward the (111) and (100) surface could occur only in the presence of CO and at a lower extent in the presence of NO. The analysis of the electronic structure highlights the different binding characters of adsorbates inducing the Cu segregation.« less

DCTune Perceptual Optimization of Compressed Dental X-Rays

NASA Technical Reports Server (NTRS)

Watson, Andrew B.; Null, Cynthia H. (Technical Monitor)

1996-01-01

In current dental practice, x-rays of completed dental work are often sent to the insurer for verification. It is faster and cheaper to transmit instead digital scans of the x-rays. Further economies result if the images are sent in compressed form. DCTune is a technology for optimizing DCT (digital communication technology) quantization matrices to yield maximum perceptual quality for a given bit-rate, or minimum bit-rate for a given perceptual quality. Perceptual optimization of DCT color quantization matrices. In addition, the technology provides a means of setting the perceptual quality of compressed imagery in a systematic way. The purpose of this research was, with respect to dental x-rays, 1) to verify the advantage of DCTune over standard JPEG (Joint Photographic Experts Group), 2) to verify the quality control feature of DCTune, and 3) to discover regularities in the optimized matrices of a set of images. We optimized matrices for a total of 20 images at two resolutions (150 and 300 dpi) and four bit-rates (0.25, 0.5, 0.75, 1.0 bits/pixel), and examined structural regularities in the resulting matrices. We also conducted psychophysical studies (1) to discover the DCTune quality level at which the images became 'visually lossless,' and (2) to rate the relative quality of DCTune and standard JPEG images at various bitrates. Results include: (1) At both resolutions, DCTune quality is a linear function of bit-rate. (2) DCTune quantization matrices for all images at all bitrates and resolutions are modeled well by an inverse Gaussian, with parameters of amplitude and width. (3) As bit-rate is varied, optimal values of both amplitude and width covary in an approximately linear fashion. (4) Both amplitude and width vary in systematic and orderly fashion with either bit-rate or DCTune quality; simple mathematical functions serve to describe these relationships. (5) In going from 150 to 300 dpi, amplitude parameters are substantially lower and widths larger at corresponding bit-rates or qualities. (6) Visually lossless compression occurs at a DCTune quality value of about 1. (7) At 0.25 bits/pixel, comparative ratings give DCTune a substantial advantage over standard JPEG. As visually lossless bit-rates are approached, this advantage of necessity diminishes. We have concluded that DCTune optimized quantization matrices provide better visual quality than standard JPEG. Meaningful quality levels may be specified by means of the DCTune metric. Optimized matrices are very similar across the class of dental x-rays, suggesting the possibility of a 'class-optimal' matrix. DCTune technology appears to provide some value in the context of compressed dental x-rays.

The thermal stability of photoacid generators in phenolic matrices

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

Barclay, G.G.; Medeiros, D.R.; Sinta, R.F.

1993-12-31

The thermal stability of various photolabile sulfonate esters in phenolic matrices have been investigated by differential scanning calorimetry and thermogravimetric analysis. It was observed that the thermal stability of these photoacid generators is lowered in the presence of phenolic groups. As a result acid can be thermally generated, thereby reducing the selectivity of photoacid generation. The sulfonate esters investigated in phenolic matrices included nitrobenzyl tosylates, imino sulfonates, benzoin tosylate and 1,2,3-tris(methanesulfonyloxy)benzene. Also the effect of the thermal generation of acid from these photoacid generators on the temperature and rate of deprotection of partially t-butoxycarbonate blocked poly (vinylphenol) was studied bymore » thermogravimetric analysis and FTIR.« less

Novel Superdielectric Materials: Aqueous Salt Solution Saturated Fabric

PubMed Central

Phillips, Jonathan

2016-01-01

The dielectric constants of nylon fabrics saturated with aqueous NaCl solutions, Fabric-Superdielectric Materials (F-SDM), were measured to be >105 even at the shortest discharge times (>0.001 s) for which reliable data could be obtained using the constant current method, thus demonstrating the existence of a third class of SDM. Hence, the present results support the general theoretical SDM hypothesis, which is also supported by earlier experimental work with powder and anodized foil matrices: Any material composed of liquid containing dissolved, mobile ions, confined in an electrically insulating matrix, will have a very high dielectric constant. Five capacitors, each composed of a different number of layers of salt solution saturated nylon fabric, were studied, using a galvanostat operated in constant current mode. Capacitance, dielectric constant, energy density and power density as a function of discharge time, for discharge times from ~100 s to nearly 0.001 s were recorded. The roll-off rate of the first three parameters was found to be nearly identical for all five capacitors tested. The power density increased in all cases with decreasing discharge time, but again the observed frequency response was nearly identical for all five capacitors. Operational limitations found for F-SDM are the same as those for other aqueous solution SDM, particularly a low maximum operating voltage (~2.3 V), and dielectric “constants” that are a function of voltage, decreasing for voltages higher than ~0.8 V. Extrapolations of the present data set suggest F-SDM could be the key to inexpensive, high energy density (>75 J/cm3) capacitors. PMID:28774037

Normal order and extended Wick theorem for a multiconfiguration reference wave function

NASA Astrophysics Data System (ADS)

Kutzelnigg, Werner; Mukherjee, Debashis

1997-07-01

A generalization of normal ordering and of Wick's theorem with respect to an arbitrary reference function Φ as some generalized "physical vacuum" is formulated in a different (but essentially equivalent) way than that suggested previously by one of the present authors. Guiding principles are that normal order operators with respect to any reference state must be expressible as linear combinations of those with respect to the genuine vacuum, that the vacuum expectation value of a normal order operator must vanish (with respect to the vacuum to which it is in normal order), and that the well-known formalism for a single Slater determinant as physical vacuum must be contained as a special case. The derivation is largely based on the concepts of "Quantum Chemistry in Fock space," which means that particle-number-conserving operators (excitation operators) play a central role. Nevertheless, the contraction rules in the frame of a generalized Wick theorem are derived, that hold for non-particle-number-conserving operators as well. The contraction rules are formulated and illustrated in terms of diagrams. The contractions involve the "residual n-particle density matrices" λ, which are the irreducible (non-factorizable) parts of the conventional n-particle density matrices γ, in the sense of a cumulant expansion for the density. A spinfree formulation is presented as well. The expression of the Hamiltonian in normal order with respect to a multiconfiguration reference function leads to a natural definition of a generalized Fock operator. MC-SCF-theory is easily worked out in this context. The paper concludes with a discussion of the excited configurations and the first-order interacting space, that underlies a perturbative coupled cluster type correction to the MCSCF function for an arbitrary reference function, and with general implications of the new formalism, that is related to "internally contracted multireference configuration interaction." The present generalization of normal ordering is not only valid for arbitrary reference functions, but also if the reference state is an ensemble state.

RuO₂ pH Sensor with Super-Glue-Inspired Reference Electrode.

PubMed

Lonsdale, Wade; Wajrak, Magdalena; Alameh, Kamal

2017-09-06

A pH-sensitive RuO₂ electrode coated in a commercial cyanoacrylate adhesive typically exhibits very low pH sensitivity, and could be paired with a RuO₂ working electrode as a differential type pH sensor. However, such sensors display poor performance in real sample matrices. A pH sensor employing a RuO₂ pH-sensitive working electrode and a SiO₂-PVB junction-modified RuO₂ reference electrode is developed as an alternative high-performance solution. This sensor exhibits a performance similar to that of a commercial glass pH sensor in some common sample matrices, particularly, an excellent pH sensitivity of 55.7 mV/pH, a hysteresis as low as 2.7 mV, and a drift below 2.2 mV/h. The developed sensor structure opens the way towards the development of a simple, cost effective, and robust pH sensor for pH analysis in various sample matrices.

Genetic code, hamming distance and stochastic matrices.

PubMed

He, Matthew X; Petoukhov, Sergei V; Ricci, Paolo E

2004-09-01

In this paper we use the Gray code representation of the genetic code C=00, U=10, G=11 and A=01 (C pairs with G, A pairs with U) to generate a sequence of genetic code-based matrices. In connection with these code-based matrices, we use the Hamming distance to generate a sequence of numerical matrices. We then further investigate the properties of the numerical matrices and show that they are doubly stochastic and symmetric. We determine the frequency distributions of the Hamming distances, building blocks of the matrices, decomposition and iterations of matrices. We present an explicit decomposition formula for the genetic code-based matrix in terms of permutation matrices, which provides a hypercube representation of the genetic code. It is also observed that there is a Hamiltonian cycle in a genetic code-based hypercube.

Efficient optical analysis of surface texture combinations for silicon solar cells

NASA Astrophysics Data System (ADS)

Tucher, Nico; Eisenlohr, Johannes; Kiefel, Peter; Gebrewold, Habtamu; Höhn, Oliver; Hauser, Hubert; Müller, Claas; Goldschmidt, Jan Christoph; Bläsi, Benedikt

2016-04-01

Surface textures can significantly improve anti-reflective and light trapping properties of silicon solar cells. Combining standard pyramidal front side textures with scattering or diffractive rear side textures has the potential to further increase the light path length inside the silicon and thereby increase the solar cell efficiency. In this work we introduce the OPTOS (Optical Properties of Textured Optical Sheets) simulation formalism and apply it to the modelling of silicon solar cells with different surface textures at front and rear side. OPTOS is a matrix-based method that allows for the computationally-efficient calculation of non-coherent light propagation within textured solar cells, featuring multiple textures that may operate in different optical regimes. After calculating redistribution matrices for each individual surface texture with the most appropriate technique, optical properties like angle dependent reflectance, transmittance or absorptance can be determined via matrix multiplications. Using OPTOS, we demonstrate for example that the integration of a diffractive grating at the rear side of solar cells with random pyramids at the front results in an absorptance gain that corresponds to a photocurrent density enhancement of 0.73 mA/cm2 for a 250 μm thick cell. The re-usability of matrices enables the investigation of different solar cell thicknesses within minutes. For thicknesses down to 50 μm the simulated gain increases up to 1.22 mA/cm2. The OPTOS formalism is furthermore not restricted with respect to the number of textured interfaces. By combining two or more textured sheets to effective interfaces, it is possible to optically model a complete photovoltaic module including EVA and potentially textured glass layers with one calculation tool.

Multivariate statistics of the Jacobian matrices in tensor based morphometry and their application to HIV/AIDS.

PubMed

Lepore, Natasha; Brun, Caroline A; Chiang, Ming-Chang; Chou, Yi-Yu; Dutton, Rebecca A; Hayashi, Kiralee M; Lopez, Oscar L; Aizenstein, Howard J; Toga, Arthur W; Becker, James T; Thompson, Paul M

2006-01-01

Tensor-based morphometry (TBM) is widely used in computational anatomy as a means to understand shape variation between structural brain images. A 3D nonlinear registration technique is typically used to align all brain images to a common neuroanatomical template, and the deformation fields are analyzed statistically to identify group differences in anatomy. However, the differences are usually computed solely from the determinants of the Jacobian matrices that are associated with the deformation fields computed by the registration procedure. Thus, much of the information contained within those matrices gets thrown out in the process. Only the magnitude of the expansions or contractions is examined, while the anisotropy and directional components of the changes are ignored. Here we remedy this problem by computing multivariate shape change statistics using the strain matrices. As the latter do not form a vector space, means and covariances are computed on the manifold of positive-definite matrices to which they belong. We study the brain morphology of 26 HIV/AIDS patients and 14 matched healthy control subjects using our method. The images are registered using a high-dimensional 3D fluid registration algorithm, which optimizes the Jensen-Rényi divergence, an information-theoretic measure of image correspondence. The anisotropy of the deformation is then computed. We apply a manifold version of Hotelling's T2 test to the strain matrices. Our results complement those found from the determinants of the Jacobians alone and provide greater power in detecting group differences in brain structure.

Evaluation of the accuracy of an offline seasonally-varying matrix transport model for simulating ideal age

DOE PAGES

Bardin, Ann; Primeau, Francois; Lindsay, Keith; ...

2016-07-21

Newton-Krylov solvers for ocean tracers have the potential to greatly decrease the computational costs of spinning up deep-ocean tracers, which can take several thousand model years to reach equilibrium with surface processes. One version of the algorithm uses offline tracer transport matrices to simulate an annual cycle of tracer concentrations and applies Newton’s method to find concentrations that are periodic in time. Here we present the impact of time-averaging the transport matrices on the equilibrium values of an ideal-age tracer. We compared annually-averaged, monthly-averaged, and 5-day-averaged transport matrices to an online simulation using the ocean component of the Community Earthmore » System Model (CESM) with a nominal horizontal resolution of 1° × 1° and 60 vertical levels. We found that increasing the time resolution of the offline transport model reduced a low age bias from 12% for the annually-averaged transport matrices, to 4% for the monthly-averaged transport matrices, and to less than 2% for the transport matrices constructed from 5-day averages. The largest differences were in areas with strong seasonal changes in the circulation, such as the Northern Indian Ocean. As a result, for many applications the relatively small bias obtained using the offline model makes the offline approach attractive because it uses significantly less computer resources and is simpler to set up and run.« less

Progress on Complex Langevin simulations of a finite density matrix model for QCD

NASA Astrophysics Data System (ADS)

Bloch, Jacques; Glesaaen, Jonas; Verbaarschot, Jacobus; Zafeiropoulos, Savvas

2018-03-01

We study the Stephanov model, which is an RMT model for QCD at finite density, using the Complex Langevin algorithm. Naive implementation of the algorithm shows convergence towards the phase quenched or quenched theory rather than to intended theory with dynamical quarks. A detailed analysis of this issue and a potential resolution of the failure of this algorithm are discussed. We study the effect of gauge cooling on the Dirac eigenvalue distribution and time evolution of the norm for various cooling norms, which were specifically designed to remove the pathologies of the complex Langevin evolution. The cooling is further supplemented with a shifted representation for the random matrices. Unfortunately, none of these modifications generate a substantial improvement on the complex Langevin evolution and the final results still do not agree with the analytical predictions.

Porosity Assessment for Different Diameters of Coir Lignocellulosic Fibers

NASA Astrophysics Data System (ADS)

da Luz, Fernanda Santos; Paciornik, Sidnei; Monteiro, Sergio Neves; da Silva, Luiz Carlos; Tommasini, Flávio James; Candido, Verônica Scarpini

2017-10-01

The application of natural lignocellulosic fibers (LCFs) in engineering composites has increased interest in their properties and structural characteristics. In particular, the inherent porosity of an LCF markedly affects its density and the adhesion to polymer matrices. For the first time, both open and closed porosities of a natural LCF, for different diameter ranges, were assessed. Fibers extracted from the mesocarp of the coconut fruit were investigated by nondestructive methods of density measurements and x-ray microtomography (microCT). It was found that, for all diameter ranges, the closed porosity is significantly higher than the open porosity. The total porosity increases with diameter to around 60% for coir fibers with more than 503 μm in diameter. The amount and characteristics of these open and closed porosities were revealed by t test and Weibull statistics as well as by microCT.

Fast Inference with Min-Sum Matrix Product.

PubMed

Felzenszwalb, Pedro F; McAuley, Julian J

2011-12-01

The MAP inference problem in many graphical models can be solved efficiently using a fast algorithm for computing min-sum products of n × n matrices. The class of models in question includes cyclic and skip-chain models that arise in many applications. Although the worst-case complexity of the min-sum product operation is not known to be much better than O(n(3)), an O(n(2.5)) expected time algorithm was recently given, subject to some constraints on the input matrices. In this paper, we give an algorithm that runs in O(n(2) log n) expected time, assuming that the entries in the input matrices are independent samples from a uniform distribution. We also show that two variants of our algorithm are quite fast for inputs that arise in several applications. This leads to significant performance gains over previous methods in applications within computer vision and natural language processing.

Computationally Efficient 2D DOA Estimation with Uniform Rectangular Array in Low-Grazing Angle.

PubMed

Shi, Junpeng; Hu, Guoping; Zhang, Xiaofei; Sun, Fenggang; Xiao, Yu

2017-02-26

In this paper, we propose a computationally efficient spatial differencing matrix set (SDMS) method for two-dimensional direction of arrival (2D DOA) estimation with uniform rectangular arrays (URAs) in a low-grazing angle (LGA) condition. By rearranging the auto-correlation and cross-correlation matrices in turn among different subarrays, the SDMS method can estimate the two parameters independently with one-dimensional (1D) subspace-based estimation techniques, where we only perform difference for auto-correlation matrices and the cross-correlation matrices are kept completely. Then, the pair-matching of two parameters is achieved by extracting the diagonal elements of URA. Thus, the proposed method can decrease the computational complexity, suppress the effect of additive noise and also have little information loss. Simulation results show that, in LGA, compared to other methods, the proposed methods can achieve performance improvement in the white or colored noise conditions.

Computationally Efficient 2D DOA Estimation with Uniform Rectangular Array in Low-Grazing Angle

PubMed Central

Shi, Junpeng; Hu, Guoping; Zhang, Xiaofei; Sun, Fenggang; Xiao, Yu

2017-01-01

In this paper, we propose a computationally efficient spatial differencing matrix set (SDMS) method for two-dimensional direction of arrival (2D DOA) estimation with uniform rectangular arrays (URAs) in a low-grazing angle (LGA) condition. By rearranging the auto-correlation and cross-correlation matrices in turn among different subarrays, the SDMS method can estimate the two parameters independently with one-dimensional (1D) subspace-based estimation techniques, where we only perform difference for auto-correlation matrices and the cross-correlation matrices are kept completely. Then, the pair-matching of two parameters is achieved by extracting the diagonal elements of URA. Thus, the proposed method can decrease the computational complexity, suppress the effect of additive noise and also have little information loss. Simulation results show that, in LGA, compared to other methods, the proposed methods can achieve performance improvement in the white or colored noise conditions. PMID:28245634

Rank-Optimized Logistic Matrix Regression toward Improved Matrix Data Classification.

PubMed

Zhang, Jianguang; Jiang, Jianmin

2018-02-01

While existing logistic regression suffers from overfitting and often fails in considering structural information, we propose a novel matrix-based logistic regression to overcome the weakness. In the proposed method, 2D matrices are directly used to learn two groups of parameter vectors along each dimension without vectorization, which allows the proposed method to fully exploit the underlying structural information embedded inside the 2D matrices. Further, we add a joint [Formula: see text]-norm on two parameter matrices, which are organized by aligning each group of parameter vectors in columns. This added co-regularization term has two roles-enhancing the effect of regularization and optimizing the rank during the learning process. With our proposed fast iterative solution, we carried out extensive experiments. The results show that in comparison to both the traditional tensor-based methods and the vector-based regression methods, our proposed solution achieves better performance for matrix data classifications.

The Effect of Different Types of Perceptual Manipulations on the Dimensionality of Automatically Generated Figural Matrices

ERIC Educational Resources Information Center

Arendasy, M.; Sommer, M.

2005-01-01

Two pilot studies (n"1=155, n"2=451) are presented in this article, which were carried out within the development of an item generator for the automatic generation of figural matrices items. The focus of the presented studies was to compare two types of item designs with regard to the effect of variations of the property ''perceptual…

Effect of cosmetic matrices on the release and odour profiles of the supercritical CO2 extract of Origanum majorana L.

PubMed

Costa, P; Velasco, C V; Loureiro, J M; Rodrigues, A E

2016-08-01

In this study, the effect of different cosmetic matrices on the release profile and odour intensity of the fragrance O. majorana was investigated for the first time. The fragrance compounds of O. majorana were extracted by supercritical fluid extraction using carbon dioxide (SFE-CO2 ) at 40°C and two operating pressures (8.5 and 10 MPa), and their chemical profiles were assessed by gas chromatography with flame ionization detector coupled with mass spectrometry (GC-FID/MS). Lastly, the fragrance compounds were incorporated into three cosmetic matrices (glycerine, dipropylene glycol and skin lotion) to assess their release and odour profiles over time using dynamic headspace (DHS)/GC-FID/MS and Odour Value concept, respectively. The SFE-CO2 enabled recovering extracts with the pleasant scent of the living plant, and the increment of pressure induced an increase on the extraction yield. GC-FID/MS analyses revealed that oxygen-containing monoterpenes was the principal group of components identified in both SFE-CO2 extracts. The fragrance compounds were more retained in dipropylene glycol, and the major deviations from the original odour intensity (control) were observed in the presence of dipropylene glycol and skin lotion. The hydrophilic character of the cosmetic matrices strongly influenced the release of the fragrance compounds, thus affecting the odour profile of the studied mixtures. © 2015 Society of Cosmetic Scientists and the Société Française de Cosmétologie.

Texture zero neutrino models and their connection with resonant leptogenesis

NASA Astrophysics Data System (ADS)

Achelashvili, Avtandil; Tavartkiladze, Zurab

2018-04-01

Within the low scale resonant leptogenesis scenario, the cosmological CP asymmetry may arise by radiative corrections through the charged lepton Yukawa couplings. While in some cases, as one expects, decisive role is played by the λτ coupling, we show that in specific neutrino textures only by inclusion of the λμ the cosmological CP violation is generated at 1-loop level. With the purpose to relate the cosmological CP violation to the leptonic CP phase δ, we consider an extension of MSSM with two right handed neutrinos (RHN), which are degenerate in mass at high scales. Together with this, we first consider two texture zero 3 × 2 Dirac Yukawa matrices of neutrinos. These via see-saw generated neutrino mass matrices augmented by single ΔL = 2 dimension five (d = 5) operator give predictive neutrino sectors with calculable CP asymmetries. The latter is generated through λμ,τ coupling(s) at 1-loop level. Detailed analysis of the leptogenesis is performed. We also revise some one texture zero Dirac Yukawa matrices, considered earlier, and show that addition of a single ΔL = 2, d = 5 entry in the neutrino mass matrices, together with newly computed 1-loop corrections to the CP asymmetries, give nice accommodation of the neutrino sector and desirable amount of the baryon asymmetry via the resonant leptogenesis even for rather low RHN masses (∼few TeV-107 GeV).

Further thoughts on the utility of risk matrices.

PubMed

Ball, David J; Watt, John

2013-11-01

Risk matrices are commonly encountered devices for rating hazards in numerous areas of risk management. Part of their popularity is predicated on their apparent simplicity and transparency. Recent research, however, has identified serious mathematical defects and inconsistencies. This article further examines the reliability and utility of risk matrices for ranking hazards, specifically in the context of public leisure activities including travel. We find that (1) different risk assessors may assign vastly different ratings to the same hazard, (2) even following lengthy reflection and learning scatter remains high, and (3) the underlying drivers of disparate ratings relate to fundamentally different worldviews, beliefs, and a panoply of psychosocial factors that are seldom explicitly acknowledged. It appears that risk matrices when used in this context may be creating no more than an artificial and even untrustworthy picture of the relative importance of hazards, which may be of little or no benefit to those trying to manage risk effectively and rationally. © 2013 Society for Risk Analysis.

Realistic Many-Body Quantum Systems vs. Full Random Matrices: Static and Dynamical Properties

NASA Astrophysics Data System (ADS)

Karp, Jonathan; Torres-Herrera, Jonathan; TáVora, Marco; Santos, Lea

We study the static and dynamical properties of isolated spin 1/2 systems as prototypes of many-body quantum systems and compare the results to those of full random matrices from a Gaussian orthogonal ensemble. Full random matrices do not represent realistic systems, because they imply that all particles interact at the same time, as opposed to realistic Hamiltonians, which are sparse and have only few-body interactions. Nevertheless, with full random matrices we can derive analytical results that can be used as references and bounds for the corresponding properties of realistic systems. In particular, we show that the results for the Shannon information entropy are very similar to those for the von Neumann entanglement entropy, with the former being computationally less expensive. We also discuss the behavior of the survival probability of the initial state at different time scales and show that it contains more information about the system than the entropies. Support from the NSF Grant No. DMR-1147430.

MoO2-ordered mesoporous carbon hybrids as anode materials with highly improved rate capability and reversible capacity for lithium-ion battery.

PubMed

Chen, Ailian; Li, Caixia; Tang, Rui; Yin, Longwei; Qi, Yongxin

2013-08-28

A novel hybrid of MoO2-ordered mesoporous carbon (MoO2-OMC) was prepared through a two-step solvothermal chemical reaction route. The electrochemical performances of the mesoporous MoO2-OMC hybrids were examined using galvanostatical charge-discharge, cyclic voltammetry, and electrochemical impedance spectroscopy (EIS) techniques. The MoO2-OMC hybrid exhibits significantly improved electrochemical performance of high reversible capacity, high-rate capability, and excellent cycling performance as an anode electrode material for Li ion batteries. It is revealed that the MoO2-OMC hybrid could deliver the first discharge capacity of 1641.8 mA h g(-1) with an initial Coulombic efficiency of 63.6%, and a reversible capacity as high as 1049.1 mA h g(-1) even after 50 cycles at a current density of 100 mA g(-1), much higher than the theoretical capacity of MoO2 (838 mA h g(-1)) and OMC materials. The MoO2-OMC hybrid demonstrates an excellent high rate capability with capacity of ∼600 mA h g(-1) even at a charge current density of 1600 mA g(-1) after 50 cycles, which is approximately 11.1 times higher than that of the OMC (54 mA h g(-1)) materials. The improved rate capability and reversible capacity of the MoO2-OMC hybrid are attributed to a synergistic reaction between the MoO2 nanoparticles and mesoporous OMC matrices. It is noted that the electrochemical performance of the MoO2-OMC hybrid is evidently much better than the previous MoO2-based hybrids.

Generating and using truly random quantum states in Mathematica

NASA Astrophysics Data System (ADS)

Miszczak, Jarosław Adam

2012-01-01

The problem of generating random quantum states is of a great interest from the quantum information theory point of view. In this paper we present a package for Mathematica computing system harnessing a specific piece of hardware, namely Quantis quantum random number generator (QRNG), for investigating statistical properties of quantum states. The described package implements a number of functions for generating random states, which use Quantis QRNG as a source of randomness. It also provides procedures which can be used in simulations not related directly to quantum information processing. Program summaryProgram title: TRQS Catalogue identifier: AEKA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKA_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 7924 No. of bytes in distributed program, including test data, etc.: 88 651 Distribution format: tar.gz Programming language: Mathematica, C Computer: Requires a Quantis quantum random number generator (QRNG, http://www.idquantique.com/true-random-number-generator/products-overview.html) and supporting a recent version of Mathematica Operating system: Any platform supporting Mathematica; tested with GNU/Linux (32 and 64 bit) RAM: Case dependent Classification: 4.15 Nature of problem: Generation of random density matrices. Solution method: Use of a physical quantum random number generator. Running time: Generating 100 random numbers takes about 1 second, generating 1000 random density matrices takes more than a minute.

A novel way to monitor urine concentration: fluorescent concentration matrices.

PubMed

Dubayova, Katarina; Luckova, Iveta; Sabo, Jan; Karabinos, Anton

2015-01-01

The amount of water found in urine is important diagnostic information; nevertheless it is not yet directly determined. Indirectly, the water content in urine is expressed by its density (specific gravity). However, without the diuresis value it is not possible to determine whether the increase in density of urine is due to a decrease in water secretion or an increase in the concentration of secreted substances. This problem can be solved by the use of fluorescent concentration 3D-matrices which characterise urine concentration through the pφ (or -logφ) value of the first fluorescence centre. The urine fluorescent concentration 3D-matrix was created by the alignment of the synchronous spectra of the dilution series of urine starting from undiluted (pφ = 0) to 1000-fold diluted urine (pφ = 3). Using the fluorescence concentration 3D-matrix analysis of the urine samples from healthy individuals, a reference range was established for the value pφ, determining the normal, concentrated or diluted type of urine. The diagnostic potential of this approach was tested on urine samples from two patients with a chronic glomerulonephritis. The pφ value of the urine fluorescence concentration 3D-matrix analysis determines whether the urine sample falls within the normal, concentrated or diluted type of urine. This parameter can be directly utilised in sportsmen's hydration state monitoring, as well as in the diagnosis and treatment of serious diseases. An important advantage of this novel diagnostic approach is that a 12/24 h urine collection is not required, which predetermines it for use especially within paediatrics.

Tubularized urethral replacement with unseeded matrices: what is the maximum distance for normal tissue regeneration?

PubMed

Dorin, Ryan P; Pohl, Hans G; De Filippo, Roger E; Yoo, James J; Atala, Anthony

2008-08-01

Complete urethral replacement using unseeded matrices has been proposed as a possible therapy in cases of congenital or acquired anomalies producing significant defects. Tissue regeneration involves fibrin deposition, re-epithelialization, and remodeling that are limited by the size of the defect. Scar formation occurs because of an inability of native cells to regenerate over the defect before fibrosis takes place. We investigated the maximum potential distance of normal native tissue regeneration over a range of distances using acellular matrices for tubular grafts as an experimental model. Tubularized urethroplasties were performed in 12 male rabbits using acellular matrices of bladder submucosa at varying lengths (0.5, 1, 2, and 3 cm). Serial urethrography was performed at 1, 3, and 4 weeks. Animals were sacrificed at 1, 3, and 4 weeks and the grafts harvested. Urothelial and smooth muscle cell regeneration was documented histologically with H&E and Masson's trichrome stains. Urethrograms demonstrated normal urethral calibers in the 0.5 cm group at all time points. The evolution of a stricture was demonstrated in the 1, 2, and 3 cm grafts by 4 weeks. Histologically all grafts demonstrated ingrowth of urothelial cells from the anastomotic sites at 1 week. By 4 weeks, the 0.5 cm grafts had a normal transitional layer of epithelium surrounded by a layer of muscle within the wall of the urethral lumen. The 1, 2, and 3 cm grafts showed ingrowth and normal cellular regeneration only at the anastomotic edges with increased collagen deposition and fibrosis toward the center by 2 weeks, and dense fibrin deposition throughout the grafts by 4 weeks. The maximum defect distance suitable for normal tissue formation using acellular grafts that rely on the native cells for tissue regeneration appears to be 0.5 cm. The indications for the use of acellular matrices in tubularized grafts may therefore be limited by the size of the defect to be repaired.

Cell-adhesive RGD peptide-displaying M13 bacteriophage/PLGA nanofiber matrices for growth of fibroblasts.

PubMed

Shin, Yong Cheol; Lee, Jong Ho; Jin, Linhua; Kim, Min Jeong; Oh, Jin-Woo; Kim, Tai Wan; Han, Dong-Wook

2014-01-01

M13 bacteriophages can be readily fabricated as nanofibers due to non-toxic bacterial virus with a nanofiber-like shape. In the present study, we prepared hybrid nanofiber matrices composed of poly(lactic-co-glycolic acid, PLGA) and M13 bacteriophages which were genetically modified to display the RGD peptide on their surface (RGD-M13 phage). The surface morphology and chemical composition of hybrid nanofiber matrices were characterized by scanning electron microscopy (SEM) and Raman spectroscopy, respectively. Immunofluorescence staining was conducted to investigate the existence of M13 bacteriophages in RGD-M13 phage/PLGA hybrid nanofibers. In addition, the attachment and proliferation of three different types of fibroblasts on RGD-M13 phage/PLGA nanofiber matrices were evaluated to explore how fibroblasts interact with these matrices. SEM images showed that RGD-M13 phage/PLGA hybrid matrices had the non-woven porous structure, quite similar to that of natural extracellular matrices, having an average fiber diameter of about 190 nm. Immunofluorescence images and Raman spectra revealed that RGD-M13 phages were homogeneously distributed in entire matrices. Moreover, the attachment and proliferation of fibroblasts cultured on RGD-M13 phage/PLGA matrices were significantly enhanced due to enriched RGD moieties on hybrid matrices. These results suggest that RGD-M13 phage/PLGA matrices can be efficiently used as biomimetic scaffolds for tissue engineering applications.

The Physics of Polarization

NASA Astrophysics Data System (ADS)

Landi Degl'Innocenti, Egidio

2015-10-01

The introductory lecture that has been delivered at this Symposium is a condensed version of an extended course held by the author at the XII Canary Island Winter School from November 13 to November 21, 2000. The full series of lectures can be found in Landi Degl'Innocenti (2002). The original reference is organized in 20 Sections that are here itemized: 1. Introduction, 2. Description of polarized radiation, 3. Polarization and optical devices: Jones calculus and Muller matrices, 4. The Fresnel equations, 5. Dichroism and anomalous dispersion, 6. Polarization in everyday life, 7. Polarization due to radiating charges, 8. The linear antenna, 9. Thomson scattering, 10. Rayleigh scattering, 11. A digression on Mie scattering, 12. Bremsstrahlung radiation, 13. Cyclotron radiation, 14. Synchrotron radiation, 15. Polarization in spectral lines, 16. Density matrix and atomic polarization, 17. Radiative transfer and statistical equilibrium equations, 18. The amplification condition in polarized radiative transfer, and 19. Coupling radiative transfer and statistical equilibrium equations.

Search for violations of quantum mechanics

DOE PAGES

Ellis, John; Hagelin, John S.; Nanopoulos, D. V.; ...

1984-07-01

The treatment of quantum effects in gravitational fields indicates that pure states may evolve into mixed states, and Hawking has proposed modification of the axioms of field theory which incorporate the corresponding violation of quantum mechanics. In this study we propose a modified hamiltonian equation of motion for density matrices and use it to interpret upper bounds on the violation of quantum mechanics in different phenomenological situations. We apply our formalism to the K 0-K 0 system and to long baseline neutron interferometry experiments. In both cases we find upper bounds of about 2 × 10 -21 GeV on contributionsmore » to the single particle “hamiltonian” which violate quantum mechanical coherence. We discuss how these limits might be improved in the future, and consider the relative significance of other successful tests of quantum mechanics. Finally, an appendix contains model estimates of the magnitude of effects violating quantum mechanics.« less

Biomineralization Guided by Paper Templates.

PubMed

Camci-Unal, Gulden; Laromaine, Anna; Hong, Estrella; Derda, Ratmir; Whitesides, George M

2016-06-09

This work demonstrates the fabrication of partially mineralized scaffolds fabricated in 3D shapes using paper by folding, and by supporting deposition of calcium phosphate by osteoblasts cultured in these scaffolds. This process generates centimeter-scale free-standing structures composed of paper supporting regions of calcium phosphate deposited by osteoblasts. This work is the first demonstration that paper can be used as a scaffold to induce template-guided mineralization by osteoblasts. Because paper has a porous structure, it allows transport of O2 and nutrients across its entire thickness. Paper supports a uniform distribution of cells upon seeding in hydrogel matrices, and allows growth, remodelling, and proliferation of cells. Scaffolds made of paper make it possible to construct 3D tissue models easily by tuning material properties such as thickness, porosity, and density of chemical functional groups. Paper offers a new approach to study mechanisms of biomineralization, and perhaps ultimately new techniques to guide or accelerate the repair of bone.

Biomineralization Guided by Paper Templates

PubMed Central

Camci-Unal, Gulden; Laromaine, Anna; Hong, Estrella; Derda, Ratmir; Whitesides, George M.

2016-01-01

This work demonstrates the fabrication of partially mineralized scaffolds fabricated in 3D shapes using paper by folding, and by supporting deposition of calcium phosphate by osteoblasts cultured in these scaffolds. This process generates centimeter-scale free-standing structures composed of paper supporting regions of calcium phosphate deposited by osteoblasts. This work is the first demonstration that paper can be used as a scaffold to induce template-guided mineralization by osteoblasts. Because paper has a porous structure, it allows transport of O2 and nutrients across its entire thickness. Paper supports a uniform distribution of cells upon seeding in hydrogel matrices, and allows growth, remodelling, and proliferation of cells. Scaffolds made of paper make it possible to construct 3D tissue models easily by tuning material properties such as thickness, porosity, and density of chemical functional groups. Paper offers a new approach to study mechanisms of biomineralization, and perhaps ultimately new techniques to guide or accelerate the repair of bone. PMID:27277575

Stress-stiffening-mediated stem-cell commitment switch in soft responsive hydrogels

NASA Astrophysics Data System (ADS)

Das, Rajat K.; Gocheva, Veronika; Hammink, Roel; Zouani, Omar F.; Rowan, Alan E.

2016-03-01

Bulk matrix stiffness has emerged as a key mechanical cue in stem cell differentiation. Here, we show that the commitment and differentiation of human mesenchymal stem cells encapsulated in physiologically soft (~0.2-0.4 kPa), fully synthetic polyisocyanopeptide-based three-dimensional (3D) matrices that mimic the stiffness of adult stem cell niches and show biopolymer-like stress stiffening, can be readily switched from adipogenesis to osteogenesis by changing only the onset of stress stiffening. This mechanical behaviour can be tuned by simply altering the material’s polymer length whilst maintaining stiffness and ligand density. Our findings introduce stress stiffening as an important parameter that governs stem cell fate in a 3D microenvironment, and reveal a correlation between the onset of stiffening and the expression of the microtubule-associated protein DCAMKL1, thus implicating DCAMKL1 in a stress-stiffening-mediated, mechanotransduction pathway that involves microtubule dynamics in stem cell osteogenesis.

In vitro evaluation of biodegradable microspheres with surface-bound ligands.

PubMed

Keegan, Mark E; Royce, Sara M; Fahmy, Tarek; Saltzman, W Mark

2006-02-21

Protein ligands were conjugated to the surface of biodegradable microspheres. These microsphere-ligand conjugates were then used in two in vitro model systems to evaluate the effect of conjugated ligands on microsphere behavior. Microsphere retention in agarose columns was increased by ligands on the microsphere surface specific for receptors on the agarose matrix. In another experiment, conjugating the lectin Ulex europaeus agglutinin 1 to the microsphere surface increased microsphere adhesion to Caco-2 monolayers compared to control microspheres. This increase in microsphere adhesion was negated by co-administration of l-fucose, indicating that the increase in adhesion is due to specific interaction of the ligand with carbohydrate receptors on the cell surface. These results demonstrate that the ligands conjugated to the microspheres maintain their receptor binding activity and are present on the microsphere surface at a density sufficient to target the microspheres to both monolayers and three-dimensional matrices bearing complementary receptors.

Analytical expressions for the evolution of many-body quantum systems quenched far from equilibrium

NASA Astrophysics Data System (ADS)

Santos, Lea F.; Torres-Herrera, E. Jonathan

2017-12-01

Possible strategies to describe analytically the dynamics of many-body quantum systems out of equilibrium include the use of solvable models and of full random matrices. None of the two approaches represent actual realistic systems, but they serve as references for the studies of these ones. We take the second path and obtain analytical expressions for the survival probability, density imbalance, and out-of-time-ordered correlator. Using these findings, we then propose an approximate expression that matches very well numerical results for the evolution of realistic finite quantum systems that are strongly chaotic and quenched far from equilibrium. In the case of the survival probability, the expression proposed covers all different time scales, from the moment the system is taken out of equilibrium to the moment it reaches a new equilibrium. The realistic systems considered are described by one-dimensional spin-1/2 models.

Bayes linear covariance matrix adjustment

NASA Astrophysics Data System (ADS)

Wilkinson, Darren J.

1995-12-01

In this thesis, a Bayes linear methodology for the adjustment of covariance matrices is presented and discussed. A geometric framework for quantifying uncertainties about covariance matrices is set up, and an inner-product for spaces of random matrices is motivated and constructed. The inner-product on this space captures aspects of our beliefs about the relationship between covariance matrices of interest to us, providing a structure rich enough for us to adjust beliefs about unknown matrices in the light of data such as sample covariance matrices, exploiting second-order exchangeability and related specifications to obtain representations allowing analysis. Adjustment is associated with orthogonal projection, and illustrated with examples of adjustments for some common problems. The problem of adjusting the covariance matrices underlying exchangeable random vectors is tackled and discussed. Learning about the covariance matrices associated with multivariate time series dynamic linear models is shown to be amenable to a similar approach. Diagnostics for matrix adjustments are also discussed.

H atoms in CH4 and Xe matrices at cryogenic temperatures

NASA Astrophysics Data System (ADS)

Willard, J. E.

1982-07-01

Cryogenic techniques coupled with electron spin resonance detection methods have made it possible to produce long-lived trapped hydrogen atoms in inert matrices at 4 K and to study their reactions with neutral molecules and molecular fragments when the temperature is raised to the point where they diffuse. Under the matrix conditions H atoms abstract H rapidly from all carbon-hydrogen bonds (except those of CH 4) by quantum mechanical tunnelling, even though such reactions would be precluded if the classical activation energy prevailed. Thermal H atoms in CH 4 at 15 K add to CO to form the HCO radical, and to O 2 to form the HO 2 radical. When exposed to the appropriate wavelength of light these and other radicals, including CH 3, C 2H 5 and C 2H 3 lose H by photoelimination. The H atoms are produced in the matrices by X radiolysis, γ-ray radiolysis, or photolysis of a hydrogen halide. This paper reviews some of the most significant current findings in the field from different laboratories.

Development of a multiple-class analytical method based on the use of synthetic matrices for the simultaneous determination of commonly used commercial surfactants in wastewater by liquid chromatography-tandem mass spectrometry.

PubMed

Alexandre, Bergé; Barbara, Giroud; Laure, Wiest; Bruno, Domenjoud; Adriana, Gonzalez-Ospina; Emmanuelle, Vulliet

2016-06-10

Discharges of surfactants from wastewater treatment plants are often considered as the principal vector of pollution into the environment. The analysis of complex matrices, such as urban wastewater, suspended solids and biological sludge requires careful preparation of the sample to obtain a sensitive, selective and reproducible analysis. A simple, fast, effective and multi-residue method based on the SPE (water) and QuEChERS (solid matrices) approaches using synthetic matrices for validation and quantification, has been developed for the determination of 16 surfactants in wastewater, suspended solids and biological sludge. This work resulted in an innovative method that was validated to detect and assess several classes of surfactants such as quaternary ammonium compounds, betaïns, alkylphenols and their ethoxylated or sulfated derivatives in urban wastewater and solid matrices. The optimised extraction method exhibited recoveries comprised between 83% and 120% for all the tested compounds in the dissolved matrix and between 50% and 109% for particulate matrix. The limits of quantification of all compounds were comprised between 0.1 and 1.0μg/L for dissolved matrix and between 2 and 1000ng/g (dry weight) in particulate matrix. Linearity was assessed for all compounds within the [LOQ-250LOQ] range. Confidence intervals were also computed in real matrices with less than 15% margin of error for all studied surfactants. This work has confirmed, first and foremost, that surfactants are indeed highly concentrated in urban wastewater. As expected, linear alkylbenzene sulfonates were present at significant concentrations (up to 1-2mg/L). In addition, although biological processing results in significant removal of the total pollution, the residual concentrations at output of WWTP remain significant (up to 100μg/L). Copyright © 2016 Elsevier B.V. All rights reserved.

Mechanisms of boron diffusion in silicon and germanium

NASA Astrophysics Data System (ADS)

Mirabella, S.; De Salvador, D.; Napolitani, E.; Bruno, E.; Priolo, F.

2013-01-01

B migration in Si and Ge matrices raised a vast attention because of its influence on the production of confined, highly p-doped regions, as required by the miniaturization trend. In this scenario, the diffusion of B atoms can take place under severe conditions, often concomitant, such as very large concentration gradients, non-equilibrium point defect density, amorphous-crystalline transition, extrinsic doping level, co-doping, B clusters formation and dissolution, ultra-short high-temperature annealing. In this paper, we review a large amount of experimental work and present our current understanding of the B diffusion mechanism, disentangling concomitant effects and describing the underlying physics. Whatever the matrix, B migration in amorphous (α-) or crystalline (c-) Si, or c-Ge is revealed to be an indirect process, activated by point defects of the hosting medium. In α-Si in the 450-650 °C range, B diffusivity is 5 orders of magnitude higher than in c-Si, with a transient longer than the typical amorphous relaxation time. A quick B precipitation is also evidenced for concentrations larger than 2 × 1020 B/cm3. B migration in α-Si occurs with the creation of a metastable mobile B, jumping between adjacent sites, stimulated by dangling bonds of α-Si whose density is enhanced by B itself (larger B density causes higher B diffusivity). Similar activation energies for migration of B atoms (3.0 eV) and of dangling bonds (2.6 eV) have been extracted. In c-Si, B diffusion is largely affected by the Fermi level position, occurring through the interaction between the negatively charged substitutional B and a self-interstitial (I) in the neutral or doubly positively charged state, if under intrinsic or extrinsic (p-type doping) conditions, respectively. After charge exchanges, the migrating, uncharged BI pair is formed. Under high n-type doping conditions, B diffusion occurs also through the negatively charged BI pair, even if the migration is depressed by Coulomb pairing with n-type dopants. The interplay between B clustering and migration is also modeled, since B diffusion is greatly affected by precipitation. Small (below 1 nm) and relatively large (5-10 nm in size) BI clusters have been identified with different energy barriers for thermal dissolution (3.6 or 4.8 eV, respectively). In c-Ge, B motion is by far less evident than in c-Si, even if the migration mechanism is revealed to be similarly assisted by Is. If Is density is increased well above the equilibrium (as during ion irradiation), B diffusion occurs up to quite large extents and also at relatively low temperatures, disclosing the underlying mechanism. The lower B diffusivity and the larger activation barrier (4.65 eV, rather than 3.45 eV in c-Si) can be explained by the intrinsic shortage of Is in Ge and by their large formation energy. B diffusion can be strongly enhanced with a proper point defect engineering, as achieved with embedded GeO2 nanoclusters, causing at 650 °C a large Is supersaturation. These aspects of B diffusion are presented and discussed, modeling the key role of point defects in the two different matrices.

Detailed measurements of local thickness changes for U-7Mo dispersion fuel plates with Al-3.5Si matrix after irradiation at different powers in the RERTR-9B experiment

NASA Astrophysics Data System (ADS)

Keiser, Dennis D.; Williams, Walter; Robinson, Adam; Wachs, Dan; Moore, Glenn; Crawford, Doug

2017-10-01

The Materials Management and Minimization program is developing fuel designs to replace highly enriched fuel with fuels of low enrichment. Swelling is an important irradiation behavior that needs to be well understood. Data from high resolution thickness measurements performed on U-7Mo dispersion fuel plates with Al-Si alloy matrices that were irradiated at high power is sparse. This paper reports the results of detailed thickness measurements performed on two dispersion fuel plates that were irradiated at relatively high power to high fission densities in the Advanced Test Reactor in the same RERTR-9B experiment. Both plates were irradiated to similar fission densities, but one was irradiated at a higher power than the other. The goal of this work is to identify any differences in the swelling behavior when fuel plates are irradiated at different powers to the same fission densities. Based on the results of detailed thickness measurments, more swelling occurs when a U-7Mo dispersion fuel with Al-3.5Si matrix is irradiated to a high fission density at high power compared to one irradiated at a lower power to high fission density.

A Hybrid Co Quaterpyridine Complex/Carbon Nanotube Catalytic Material for CO2 Reduction in Water.

PubMed

Wang, Min; Chen, Lingjing; Lau, Tai-Chu; Robert, Marc

2018-06-25

Associating a metal-based catalyst to a carbon-based nanomaterial is a promising approach for the production of solar fuels from CO 2 . Upon appending a Co II quaterpyridine complex [Co(qpy)] 2+ at the surface of multi-walled carbon nanotubes, CO 2 conversion into CO was realized in water at pH 7.3 with 100 % catalytic selectivity and 100 % Faradaic efficiency, at low catalyst loading and reduced overpotential. A current density of 0.94 mA cm -2 was reached at -0.35 V vs. RHE (240 mV overpotential), and 9.3 mA cm -2 could be sustained for hours at only 340 mV overpotential with excellent catalyst stability (89 095 catalytic cycles in 4.5 h), while 19.9 mA cm -2 was met at 440 mV overpotential. Such a hybrid material combines the high selectivity of a homogeneous molecular catalyst to the robustness of a heterogeneous material. Catalytic performances compare well with those of noble-metal-based nano-electrocatalysts and atomically dispersed metal atoms in carbon matrices. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Study on vulnerability matrices of masonry buildings of mainland China

NASA Astrophysics Data System (ADS)

Sun, Baitao; Zhang, Guixin

2018-04-01

The degree and distribution of damage to buildings subjected to earthquakes is a concern of the Chinese Government and the public. Seismic damage data indicates that seismic capacities of different types of building structures in various regions throughout mainland China are different. Furthermore, the seismic capacities of the same type of structure in different regions may vary. The contributions of this research are summarized as follows: 1) Vulnerability matrices and earthquake damage matrices of masonry structures in mainland China were chosen as research samples. The aim was to analyze the differences in seismic capacities of sample matrices and to present general rules for categorizing seismic resistance. 2) Curves relating the percentage of damaged masonry structures with different seismic resistances subjected to seismic demand in different regions of seismic intensity (VI to X) have been developed. 3) A method has been proposed to build vulnerability matrices of masonry structures. The damage ratio for masonry structures under high-intensity events such as the Ms 6.1 Panzhihua earthquake in Sichuan province on 30 August 2008, was calculated to verify the applicability of this method. This research offers a significant theoretical basis for predicting seismic damage and direct loss assessment of groups of buildings, as well as for earthquake disaster insurance.

Strontium-doped hydroxyapatite polysaccharide materials effect on ectopic bone formation

PubMed Central

Aid-Launais, R.; Sagardoy, T.; Siadous, R.; Bareille, R.; Rey, S.; Pechev, S.; Etienne, L.; Kalisky, J.; de Mones, E.; Letourneur, D.; Amedee Vilamitjana, J.

2017-01-01

Previous studies performed using polysaccharide-based matrices supplemented with hydroxyapatite (HA) particles showed their ability to form in subcutaneous and intramuscular sites a mineralized and osteoid tissue. Our objectives are to optimize the HA content in the matrix and to test the combination of HA with strontium (Sr-HA) to increase the matrix bioactivity. First, non-doped Sr-HA powders were combined to the matrix at three different ratios and were implanted subcutaneously for 2 and 4 weeks. Interestingly, matrices showed radiolucent properties before implantation. Quantitative analysis of micro-CT data evidenced a significant increase of mineralized tissue formed ectopically with time of implantation and allowed us to select the best ratio of HA to polysaccharides of 30% (w/w). Then, two Sr-substitution of 8% and 50% were incorporated in the HA powders (8Sr-HA and 50Sr-HA). Both Sr-HA were chemically characterized and dispersed in matrices. In vitro studies performed with human mesenchymal stem cells (MSCs) demonstrated the absence of cytotoxicity of the Sr-doped matrices whatever the amount of incorporated Sr. They also supported osteoblastic differentiation and activated the expression of one late osteoblastic marker involved in the mineralization process i.e. osteopontin. In vivo, subcutaneous implantation of these Sr-doped matrices induced osteoid tissue and blood vessels formation. PMID:28910401

Soil salinity and matric potential interaction on water use, water use efficiency and yield response factor of bean and wheat.

PubMed

Khataar, Mahnaz; Mohhamadi, Mohammad Hossien; Shabani, Farzin

2018-02-08

We studied the effects of soil matric potential and salinity on the water use (WU), water use efficiency (WUE) and yield response factor (Ky), for wheat (Triticum aestivum cv. Mahdavi) and bean (Phaseoulus vulgaris cv. COS16) in sandy loam and clay loam soils under greenhouse conditions. Results showed that aeration porosity is the predominant factor controlling WU, WUE, Ky and shoot biomass (Bs) at high soil water potentials. As matric potential was decreased, soil aeration improved, with Bs, WU and Ky reaching maximum value at -6 to -10 kPa, under all salinities. Wheat WUE remained almost unchanged by reduction of matric potential under low salinities (EC ≤ 8 dSm -1 ), but increased under higher salinities (EC ≥ 8 dSm -1 ), as did bean WUE at all salinities, as matric potential decreased to -33 kPa. Wheat WUE exceeds that of bean in both sandy loam and clay loam soils. WUE of both plants increased with higher shoot/root ratio and a high correlation coefficient exists between them. Results showed that salinity decreases all parameters, particularly at high potentials (h = -2 kPa), and amplifies the effects of waterlogging. Further, we observed a strong relationship between transpiration (T) and root respiration (Rr) for all experiments.

The synthesis and characterization of fatty acid salts of chitosan as novel matrices for prolonged intragastric drug delivery.

PubMed

Bani-Jaber, Ahmad; Hamdan, Imad; Alkawareek, Mahmoud

2012-07-01

The aim of this study was to prepare fatty acid salts of chitosan (CS) and to evaluate the salts as matrices for sustained drug release and prolonged gastric retention. CS-laurate and CS-palmitate were formed by mixing saturated CS solution and aqueous solutions of sodium laurate and sodium palmitate, respectively, and collected by centrifugation. They were characterized using Fourier-transform infrared spectroscopy and differential scanning calorimetry. Different matrices as effervescent tablets were prepared using each of these CS-salts, CS and the corresponding physical mixtures of CS and the fatty acids. Sodium bicarbonate as an effervescent agent and ranitidine HCl as a model drug were incorporated into these matrices. In vitro buoyancy and drug dissolution were studied for the matrices in 0.1 M HCl. Tablets with fatty acid salts of CS showed both rapid and prolonged buoyancy (> 8 h). Comparatively, CS tablets exhibited a short floatation period (< 2 h) and tablets were completely disintegrated within 1 h of soaking. In addition, slow and prolonged drug release was achieved from tablets of fatty acid salts of CS with average drug release of 80.1 and 71.8% for CS-laurate and CS-palmitate, respectively. Rapid drug release (> 80% at 1 h) was exhibited by tablets with CS or the physical mixtures.

Modeling 3-D density distribution in the mantle from inversion of geoid anomalies: Application to the Yellowstone Province

NASA Astrophysics Data System (ADS)

Chaves, Carlos Alberto Moreno; Ussami, Naomi

2013-12-01

developed a three-dimensional scheme to invert geoid anomalies aiming to map density variations in the mantle. Using an ellipsoidal-Earth approximation, the model space is represented by tesseroids. To assess the quality of the density models, the resolution and covariance matrices were computed. From a synthetic geoid anomaly caused by a plume tail with Gaussian noise added, the inversion code was able to recover a plausible solution about the density contrast and geometry when it is compared to the synthetic model. To test the inversion algorithm in a natural case study, geoid anomalies from the Yellowstone Province (YP) were inverted. From the Earth Gravitational Model 2008 expanded up to degree 2160, lower crust- and mantle-related negative geoid anomalies with amplitude of approximately 70 m were obtained after removing long-wavelength components (>5400 km) and crustal effects. We estimated three density models for the YP. The first model, the EDM-1 (estimated density model), uses a starting model with density contrast equal to 0. The other two models, the EDM-2 and EDM-3, use an initial density derived from two S-velocity models for the western United States, the Dynamic North America Models of S Waves by Obrebsky et al. (2011) and the Northwestern United States Teleseismic Tomography of S Waves (NWUS11-S) by James et al. (2011). In these three models, a lower and an upper bound for the density solution was also imposed as a priori information. Regardless of the initial constraints, the inversion of the residual geoid indicates that the lower crust and the upper mantle of the YP have a predominantly negative density contrast ( -50 kg/m3) relative to the surrounding mantle. This solution reveals that the density contrast extends at least to 660 km depth. Regional correlation analysis between the EDM-1 and NWUS11-S indicates an anticorrelation (coefficient of -0.7) at 400 km depth. Our study suggests that the mantle density derived from the inversion of geoid could be integrated with seismic velocity models to image mantle anomalous features beyond the depth limit of investigation achieved combining gravity and seismic tomography. ©2013. American Geophysical Union. All Rights Reserved.

Rank restriction for the variational calculation of two-electron reduced density matrices of many-electron atoms and molecules

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

Naftchi-Ardebili, Kasra; Hau, Nathania W.; Mazziotti, David A.

2011-11-15

Variational minimization of the ground-state energy as a function of the two-electron reduced density matrix (2-RDM), constrained by necessary N-representability conditions, provides a polynomial-scaling approach to studying strongly correlated molecules without computing the many-electron wave function. Here we introduce a route to enhancing necessary conditions for N representability through rank restriction of the 2-RDM. Rather than adding computationally more expensive N-representability conditions, we directly enhance the accuracy of two-particle (2-positivity) conditions through rank restriction, which removes degrees of freedom in the 2-RDM that are not sufficiently constrained. We select the rank of the particle-hole 2-RDM by deriving the ranks associatedmore » with model wave functions, including both mean-field and antisymmetrized geminal power (AGP) wave functions. Because the 2-positivity conditions are exact for quantum systems with AGP ground states, the rank of the particle-hole 2-RDM from the AGP ansatz provides a minimum for its value in variational 2-RDM calculations of general quantum systems. To implement the rank-restricted conditions, we extend a first-order algorithm for large-scale semidefinite programming. The rank-restricted conditions significantly improve the accuracy of the energies; for example, the percentages of correlation energies recovered for HF, CO, and N{sub 2} improve from 115.2%, 121.7%, and 121.5% without rank restriction to 97.8%, 101.1%, and 100.0% with rank restriction. Similar results are found at both equilibrium and nonequilibrium geometries. While more accurate, the rank-restricted N-representability conditions are less expensive computationally than the full-rank conditions.« less

Study on ternary low density polyethylene/linear low density polyethylene/thermoplastic starch blend films.

PubMed

Sabetzadeh, Maryam; Bagheri, Rouhollah; Masoomi, Mahmood

2015-03-30

In this work, low-density polyethylene/linear low-density polyethylene/thermoplastic starch (LDPE/LLDPE/TPS) films are prepared with the aim of obtaining environmentally friendly materials containing high TPS content with required packaging properties. Blending of LDPE/LLDPE (70/30 wt/wt) with 5-20 wt% of TPS and 3 wt% of PE-grafted maleic anhydride (PE-g-MA) is performed in a twin-screw extruder, followed by the blowing process. Differential scanning calorimetric results indicate starch has more pronounced effect on crystallization of LLDPE than LDPE. Scanning electron micrograph shows a fairly good dispersion of TPS in PE matrices. Fourier transfer infrared spectra confirm compatibility between polymers using PE-g-MA as the compatibilizer. Storage modulus, loss modulus and complex viscosity increase with incorporation of starch. Tensile strength and elongation-at-break decrease from 18 to 10.5 MPa and 340 to 200%, respectively when TPS increases from 5 to 20%. However, the required mechanical properties for packaging applications are attained when 15 wt% starch is added, as specified in ASTM D4635. Finally 12% increase in water uptake is achieved with inclusion of 15 wt% starch. Copyright © 2014 Elsevier Ltd. All rights reserved.

Decomposition of Balanced Matrices. Part 5: Goggles

DTIC Science & Technology

1991-10-01

A D-A 247 462 Management Science Research Report #MSRR-573 1 ~ ~~112 Eil 11 I Decomposition of Balanced Matrices. Part V: Goggles Michele Conforti 12...Gerard Cornu~Jols2 and DTIIC M a MAR 1 0 1992 October 1991 ~~ 9205543 This work was supported In part by NSF grants DDM-8800281, DDM-8901495 and DDM...Schenley Park, Pittsburgh, PA 15213. 3 New York University, 100 Trinity Place, New York, NY 10006. c2 8i 0301 Q mV x a u b Figure 1 : Goggles 1

Four-concurrence in the transverse X Y spin-1/2 chain

NASA Astrophysics Data System (ADS)

Osterloh, Andreas; Schützhold, Ralf

2017-07-01

We analyze the entanglement measure C4 for specific mixed states in general and for the ground state of the transverse X Y spin-1/2 chain. We find that its factorizing property for pure states does not easily extend to mixed states. For cases where the density matrix is a tensor product, C4 is definitely upper bounded by the product of the corresponding concurrences. In transverse X Y chains, we find that for large distances this condition goes conform with the working hypotheses of a factorizing property of density matrices in this limit. Additionally, we find that C4 together with the genuine multipartite negativity makes it impossible to decide—at the present state of knowledge—which type of entanglement prevails in the system. In particular, this is true for all entanglement measures that detect SL-invariant genuine n -partite entanglement for different n . Further measures of SL-invariant genuine multipartite entanglement have to be considered here. C4 is, however, of the same order of magnitude as the genuine multipartite negativity in Phys. Rev. B 89, 134101 (2014), 10.1103/PhysRevB.89.134101 and shows the same functional behavior, which we read as a hint towards the Greenberger-Horne-Zeilinger (GHZ) type of entanglement. Furthermore, we observe an interesting feature in the C4 values that resembles a destructive interference with the underlying concurrence.

Textures of Yukawa coupling matrices in the 2HDM type III

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

Carcamo, A. E.; Martinez, R.; Rodriguez, J.-Alexis

2008-07-02

The quark mass matrices ansatze proposed by Fritzsch, Du-Xing and Fukuyama-Nishiura in the framework of the general two Higgs doublet model are studied. The corresponding Cabbibo-Kobayashi-Maskawa matrix elements are computed in all cases and compared with their experimental values. The complex phases of the anstaze are taken into account and the CP violating phase {delta} is computed. Finally some phenomenology is discussed.