Identifying the quantum correlations in light-harvesting complexes

International Nuclear Information System (INIS)

Bradler, Kamil; Wilde, Mark M.; Vinjanampathy, Sai; Uskov, Dmitry B.

2010-01-01

One of the major efforts in the quantum biological program is to subject biological systems to standard tests or measures of quantumness. These tests and measures should elucidate whether nontrivial quantum effects may be present in biological systems. Two such measures of quantum correlations are the quantum discord and the relative entropy of entanglement. Here, we show that the relative entropy of entanglement admits a simple analytic form when dynamics and accessible degrees of freedom are restricted to a zero- and single-excitation subspace. We also simulate and calculate the amount of quantum discord that is present in the Fenna-Matthews-Olson protein complex during the transfer of an excitation from a chlorosome antenna to a reaction center. We find that the single-excitation quantum discord and single-excitation relative entropy of entanglement are equal for all of our numerical simulations, but a proof of their general equality for this setting evades us for now. Also, some of our simulations demonstrate that the relative entropy of entanglement without the single-excitation restriction is much lower than the quantum discord. The first picosecond of dynamics is the relevant time scale for the transfer of the excitation, according to some sources in the literature. Our simulation results indicate that quantum correlations contribute a significant fraction of the total correlation during this first picosecond in many cases, at both cryogenic and physiological temperatures.

Analysis of the influences of thermal correlations on neutronic–thermohydraulic coupling calculation of SCWR

International Nuclear Information System (INIS)

Xu, Weifeng; Cai, Jiejin; Liu, Shichang; Tang, Qi

2015-01-01

Highlights: • Different thermal correlations for supercritical water are summarized. • Influences of thermal correlations on neutronic–thermohydraulic coupling calculation are analyzed. • Sensitivity analysis has been done for the thermal correlations. - Abstract: The neutronic–thermohydraulic coupling (N–T coupling) calculation is important on core design, security and stability analysis of supercritical water-coolant reactor (SCWR), and a suitable thermal correlation is also necessary for the N–T coupling calculation. In this paper, the scheme of the U.S. SCWR design and the process of the N–T coupling will be introduced as well as some of different thermal correlations firstly. Then, based on the N–T coupling system ARNT, the U.S. SCWR design is simulated to analyze the influences of thermal correlations on N–T coupling calculation of SCWR so as to find out which correlation is best. The result shows that all thermal correlations are suitable. However, using different correlations for calculation leads to a great difference in safety margin of SCWR. What's more, the Bishop and Jackson correlations are more suitable and conservative, but the Griem correlation is not very precise. And the effect of buoyancy lift makes little influence on the calculation of heat transfer of SCWR. This research is also of great significance for the further study of N–T coupling of SCWR

Correlation/Communication complexity of generating bipartite states

OpenAIRE

Jain, Rahul; Shi, Yaoyun; Wei, Zhaohui; Zhang, Shengyu

2012-01-01

We study the correlation complexity (or equivalently, the communication complexity) of generating a bipartite quantum state $\\rho$. When $\\rho$ is a pure state, we completely characterize the complexity for approximately generating $\\rho$ by a corresponding approximate rank, closing a gap left in Ambainis, Schulman, Ta-Shma, Vazirani and Wigderson (SIAM Journal on Computing, 32(6):1570-1585, 2003). When $\\rho$ is a classical distribution $P(x,y)$, we tightly characterize the complexity of gen...

Parameters calculation of fuel assembly with complex geometry

International Nuclear Information System (INIS)

Wu Hongchun; Ju Haitao; Yao Dong

2006-01-01

The code DRAGON was developed for CANDU reactor by Ecole Polytechnique de Montreal of Canada. In order to validate the DRAGON code's applicability for complex geometry fuel assembly calculation, the rod shape fuel assembly of PWR benchmark problem and the plate shape fuel assembly of MTR benchmark problem were analyzed by DRAGON code. Some other shape fuel assemblies were also discussed simply. Calculation results show that the DRAGON code can be used to calculate variform fuel assembly and the precision is high. (authors)

Correlation expansion: a powerful alternative multiple scattering calculation method

International Nuclear Information System (INIS)

Zhao Haifeng; Wu Ziyu; Sebilleau, Didier

2008-01-01

We introduce a powerful alternative expansion method to perform multiple scattering calculations. In contrast to standard MS series expansion, where the scattering contributions are grouped in terms of scattering order and may diverge in the low energy region, this expansion, called correlation expansion, partitions the scattering process into contributions from different small atom groups and converges at all energies. It converges faster than MS series expansion when the latter is convergent. Furthermore, it takes less memory than the full MS method so it can be used in the near edge region without any divergence problem, even for large clusters. The correlation expansion framework we derive here is very general and can serve to calculate all the elements of the scattering path operator matrix. Photoelectron diffraction calculations in a cluster containing 23 atoms are presented to test the method and compare it to full MS and standard MS series expansion

Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.

Science.gov (United States)

Tanaka, Shigenori; Mochizuki, Yuji; Komeiji, Yuto; Okiyama, Yoshio; Fukuzawa, Kaori

2014-06-14

Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular systems are reviewed. The FMO method has enabled ab initio quantum-mechanical calculations for large molecular systems such as protein-ligand complexes at a reasonable computational cost in a parallelized way. There have been a wealth of application outcomes from the FMO method in the fields of biochemistry, medicinal chemistry and nanotechnology, in which the electron correlation effects play vital roles. With the aid of the advances in high-performance computing, the FMO method promises larger, faster, and more accurate simulations of biomolecular and related systems, including the descriptions of dynamical behaviors in solvent environments. The current status and future prospects of the FMO scheme are addressed in these contexts.

Prediction of complexes of uranyl and organic substances by molecular orbital calculation

International Nuclear Information System (INIS)

Nagasaki, S.; Tsushima, S.; Todoriki, M.; Tanaka, S.; Suzuki, A.

1999-01-01

Structure of UO 2 2+ complexes with salicylic acid was optimized by using molecular orbital calculation (ab initio method). The bond distances between U and O atoms (O eq ) of carboxyl group and phenyl group in salicylic acid were evaluated and compared with those measured experimentally by Denecke et al. The calculated distance relatively agrees with the experimental one. The frontier electron densities in the complexes were also calculated. Strong localization of frontier electron density in the complexes was not observed, suggesting that the complexes are subject to only weak interactions with rocks, minerals and other compounds in the geosphere. (author)

Calculation of Complexity Costs – An Approach for Rationalizing a Product Program

DEFF Research Database (Denmark)

Hansen, Christian Lindschou; Mortensen, Niels Henrik; Hvam, Lars

2012-01-01

This paper proposes an operational method for rationalizing a product program based on the calculation of complexity costs. The method takes its starting point in the calculation of complexity costs on a product program level. This is done throughout the value chain ranging from component invento...... of a product program. These findings represent an improved decision basis for the planning of reactive and proactive initiatives of rationalizing a product program.......This paper proposes an operational method for rationalizing a product program based on the calculation of complexity costs. The method takes its starting point in the calculation of complexity costs on a product program level. This is done throughout the value chain ranging from component...... inventories at the factory sites, all the way to the distribution of finished goods from distribution centers to the customers. The method proposes a step-wise approach including the analysis, quantification and allocation of product program complexity costs by the means of identifying of a number...

Method and program for complex calculation of heterogeneous reactor

International Nuclear Information System (INIS)

Kalashnikov, A.G.; Glebov, A.P.; Elovskaya, L.F.; Kuznetsova, L.I.

1988-01-01

An algorithm and the GITA program for complex one-dimensional calculation of a heterogeneous reactor which permits to conduct calculations for the reactor and its cell simultaneously using the same algorithm are described. Multigroup macrocross sections for reactor zones in the thermal energy range are determined according to the technique for calculating a cell with complicate structure and then the continuous multi group calculation of the reactor in the thermal energy range and in the range of neutron thermalization is made. The kinetic equation is solved using the Pi- and DSn- approximations [fr

Infrared spectroscopy and density functional calculations on titanium-dinitrogen complexes

Science.gov (United States)

Yoo, Hae-Wook; Choi, Changhyeok; Cho, Soo Gyeong; Jung, Yousung; Choi, Myong Yong

2018-04-01

Titanium-nitrogen complexes were generated by laser ablated titanium (Ti) atoms and N2 gas molecules in this study. These complexes were isolated on the pre-deposited solid Ar matrix on the pre-cooled KBr window (T ∼ 5.4 K), allowing infrared spectra to be measured. Laser ablation experiments with 15N2 isotope provided distinct isotopic shifts in the infrared spectra that strongly implicated the formation of titanium-nitrogen complexes, Ti(NN)x. Density functional theory (DFT) calculations were employed to investigate the molecular structures, electronic ground state, relative energies, and IR frequencies of the anticipated Ti(NN)x complexes. Based on laser ablation experiments and DFT calculations, we were able to assign multiple Ti(NN)x (x = 1-6) species. Particularly, Ti(NN)5 and Ti(NN)6, which have high nitrogen content, may serve as good precursors in preparing polynitrogens.

Correlation functions for fully or partially state-resolved reactive scattering calculations

International Nuclear Information System (INIS)

Manthe, Uwe; Welsch, Ralph

2014-01-01

Flux correlation functions and the quantum transition state concept are important tools for the accurate description of polyatomic reaction processes. Combined with the multi-configurational time-dependent Hartree approach, they facilitate rigorous full-dimensional calculations of cumulative and initial-state selected reaction probabilities for six atom reactions. In recent work [R. Welsch, F. Huarte-Larrañaga, and U. Manthe, J. Chem. Phys. 136, 064117 (2012)], an approach which allows one to calculate also state-to-state reaction probabilities within the quantum transition state concept has been introduced. This article presents further developments. Alternative generalized flux correlation functions are introduced and discussed. Equations for the calculation of fully state-resolved differential cross section using arbitrary definitions of the body fixed frame are derived. An approach for the efficient calculation of partially state-resolved observables as a function of the collision energy is introduced. Finally, numerical test studying the D + H 2 reaction illustrate important aspects of the formalism

A shell-model calculation in terms of correlated subsystems

International Nuclear Information System (INIS)

Boisson, J.P.; Silvestre-Brac, B.

1979-01-01

A method for solving the shell-model equations in terms of a basis which includes correlated subsystems is presented. It is shown that the method allows drastic truncations of the basis to be made. The corresponding calculations are easy to perform and can be carried out rapidly

Experimental research of pressure drop in packed beds of monosized spheres a novel correlation for pressure drop calculation

Directory of Open Access Journals (Sweden)

Stamenić Mirjana S.

2017-01-01

Full Text Available Flow through packed beds of spheres is a complex phenomenon and it has been extensively studied. Although, there is many different correlations there is still no reliable universal equation for prediction of pressure drop. The paper presents the results of experimental research of pressure drop in packed bed of monosized spheres of three different diameters, 8, 11, and 13 mm set within cylindrical vessel of diameter dk = 74 mm, and two different heights of packed bed, hs = 300 and 400 mm. It has been proposed modification of widely used Ergun’s equation in the form of fp = [150+1.3•(Rep/(1-ε]•(1-ε2/(ε3×Rep and new correlation fp = 1/[(27.4-25700•dh/Rep+0.545+6.85•dh] for pressure drop calculation in simple and convenient form for hand and computer calculations. For total number of 362 experimental runs the correlation ratio of the modified Ergun’s relation was CR = 99.3%, and standard deviation SD = 12.2%, while novel relation has CR = 93.7% and SD = 5.4%. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. 33049

Metric for Calculation of System Complexity based on its Connections

Directory of Open Access Journals (Sweden)

João Ricardo Braga de Paiva

2017-02-01

Full Text Available This paper proposes a methodology based on system connections to calculate its complexity. Two study cases are proposed: the dining Chinese philosophers’ problem and the distribution center. Both studies are modeled using the theory of Discrete Event Systems and simulations in different contexts were performed in order to measure their complexities. The obtained results present i the static complexity as a limiting factor for the dynamic complexity, ii the lowest cost in terms of complexity for each unit of measure of the system performance and iii the output sensitivity to the input parameters. The associated complexity and performance measures aggregate knowledge about the system.

Universal correlators for multi-arc complex matrix models

International Nuclear Information System (INIS)

Akemann, G.

1997-01-01

The correlation functions of the multi-arc complex matrix model are shown to be universal for any finite number of arcs. The universality classes are characterized by the support of the eigenvalue density and are conjectured to fall into the same classes as the ones recently found for the Hermitian model. This is explicitly shown to be true for the case of two arcs, apart from the known result for one arc. The basic tool is the iterative solution of the loop equation for the complex matrix model with multiple arcs, which provides all multi-loop correlators up to an arbitrary genus. Explicit results for genus one are given for any number of arcs. The two-arc solution is investigated in detail, including the double-scaling limit. In addition universal expressions for the string susceptibility are given for both the complex and Hermitian model. (orig.)

Intergenerational Correlation in Monte Carlo k-Eigenvalue Calculation

International Nuclear Information System (INIS)

Ueki, Taro

2002-01-01

This paper investigates intergenerational correlation in the Monte Carlo k-eigenvalue calculation of a neutron effective multiplicative factor. To this end, the exponential transform for path stretching has been applied to large fissionable media with localized highly multiplying regions because in such media an exponentially decaying shape is a rough representation of the importance of source particles. The numerical results show that the difference between real and apparent variances virtually vanishes for an appropriate value of the exponential transform parameter. This indicates that the intergenerational correlation of k-eigenvalue samples could be eliminated by the adjoint biasing of particle transport. The relation between the biasing of particle transport and the intergenerational correlation is therefore investigated in the framework of collision estimators, and the following conclusion has been obtained: Within the leading order approximation with respect to the number of histories per generation, the intergenerational correlation vanishes when immediate importance is constant, and the immediate importance under simulation can be made constant by the biasing of particle transport with a function adjoint to the source neutron's distribution, i.e., the importance over all future generations

Quantum Calculations of Electron Tunneling in Respiratory Complex III.

Science.gov (United States)

Hagras, Muhammad A; Hayashi, Tomoyuki; Stuchebrukhov, Alexei A

2015-11-19

The most detailed and comprehensive to date study of electron transfer reactions in the respiratory complex III of aerobic cells, also known as bc1 complex, is reported. In the framework of the tunneling current theory, electron tunneling rates and atomistic tunneling pathways between different redox centers were investigated for all electron transfer reactions comprising different stages of the proton-motive Q-cycle. The calculations reveal that complex III is a smart nanomachine, which under certain conditions undergoes conformational changes gating electron transfer, or channeling electrons to specific pathways. One-electron tunneling approximation was adopted in the tunneling calculations, which were performed using hybrid Broken-Symmetry (BS) unrestricted DFT/ZINDO levels of theory. The tunneling orbitals were determined using an exact biorthogonalization scheme that uniquely separates pairs of tunneling orbitals with small overlaps out of the remaining Franck-Condon orbitals with significant overlap. Electron transfer rates in different redox pairs show exponential distance dependence, in agreement with the reported experimental data; some reactions involve coupled proton transfer. Proper treatment of a concerted two-electron bifurcated tunneling reaction at the Q(o) site is given.

Microscopic universality of complex matrix model correlation functions at weak non-Hermiticity

International Nuclear Information System (INIS)

Akemann, G.

2002-01-01

The microscopic correlation functions of non-chiral random matrix models with complex eigenvalues are analyzed for a wide class of non-Gaussian measures. In the large-N limit of weak non-Hermiticity, where N is the size of the complex matrices, we can prove that all k-point correlation functions including an arbitrary number of Dirac mass terms are universal close to the origin. To this aim we establish the universality of the asymptotics of orthogonal polynomials in the complex plane. The universality of the correlation functions then follows from that of the kernel of orthogonal polynomials and a mapping of massive to massless correlators

On the calculation of length scales for turbulent heat transfer correlation

Energy Technology Data Exchange (ETDEWEB)

Barrett, M.J.; Hollingsworth, D.K.

1999-07-01

Turbulence length scale calculation methods were critically reviewed for their usefulness in boundary layer heat transfer correlations. Merits and deficiencies in each calculation method were presented. A rigorous method for calculating an energy-based integral scale was introduced. The method uses the variance of the streamwise velocity and a measured dissipation spectrum to calculate the length scale. Advantages and disadvantages of the new method were discussed. A principal advantage is the capability to decisively calculate length scales in a low-Reynolds-number turbulent boundary layer. The calculation method was tested with data from grid-generated, free-shear-layer, and wall-bounded turbulence. In each case, the method proved successful. The length scale is well behaved in turbulent boundary layers with momentum thickness Reynolds numbers from 400 to 2,100 and in flows with turbulent Reynolds numbers as low as 90.

Quantum phase space theory for the calculation of v·j vector correlations

International Nuclear Information System (INIS)

Hall, G.E.

1995-01-01

The quantum state-counting phase space theory commonly used to describe barrierless dissociation is recast in a helicity basis to calculate photofragment v·j correlations. Counting pairs of fragment states with specific angular momentum projection numbers on the relative velocity provides a simple connection between angular momentum conservation and the v·j correlation, which is not so evident in the conventional basis for phase space state counts. The upper bound on the orbital angular momentum, l, imposed by the centrifugal barrier cannot be included simply in the helicity basis, where l is not a good quantum number. Two approaches for a quantum calculation of the v·j correlation are described to address this point. An application to the photodissociation of NCCN is consistent with recent classical phase space calculations of Cline and Klippenstein. The observed vector correlation exceeds the phase space theory prediction. The authors take this as evidence of incomplete mixing of the K states of the linear parent molecule at the transition state, corresponding to an evolution of the body-fixed projection number K into the total helicity of the fragment pair state. The average over a thermal distribution of parent angular momentum in the special case of a linear molecule does not significantly reduce the v·j correlation below that computed for total J = 0

Equations for calculating interfacial drag and shear from void fraction correlations

International Nuclear Information System (INIS)

Putney, J.M.

1988-12-01

Equations are developed for calculating interfacial drag and shear coefficients for dispersed vapour flows from void fraction correlations. The equations have a sound physical basis and lead to physically correct coefficients in all flow situations. (author)

Shell-model calculations with a basis that contains correlated pairs

International Nuclear Information System (INIS)

Boisson, J.P.; Silvestre-Brac, B.A.; Liotta, R.J.

1979-01-01

A method to solve the shell-model equations within a basis that contains correlated pairs of particles is presented. The method is illustrated for the three-identical-particle system. Applications in nuclei around 208 Pb are given and comparisons with both experimental data and other calculations are carried out. (Auth.)

Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species

Directory of Open Access Journals (Sweden)

Jha Prashant

2009-08-01

Full Text Available Abstract Background Quantum mechanical calculations were performed on a variety of uranium species representing U(VI, U(V, U(IV, U-carbonates, U-phosphates, U-oxalates, U-catecholates, U-phosphodiesters, U-phosphorylated N-acetyl-glucosamine (NAG, and U-2-Keto-3-doxyoctanoate (KDO with explicit solvation by H2O molecules. These models represent major U species in natural waters and complexes on bacterial surfaces. The model results are compared to observed EXAFS, IR, Raman and NMR spectra. Results Agreement between experiment and theory is acceptable in most cases, and the reasons for discrepancies are discussed. Calculated Gibbs free energies are used to constrain which configurations are most likely to be stable under circumneutral pH conditions. Reduction of U(VI to U(IV is examined for the U-carbonate and U-catechol complexes. Conclusion Results on the potential energy differences between U(V- and U(IV-carbonate complexes suggest that the cause of slower disproportionation in this system is electrostatic repulsion between UO2 [CO3]35- ions that must approach one another to form U(VI and U(IV rather than a change in thermodynamic stability. Calculations on U-catechol species are consistent with the observation that UO22+ can oxidize catechol and form quinone-like species. In addition, outer-sphere complexation is predicted to be the most stable for U-catechol interactions based on calculated energies and comparison to 13C NMR spectra. Outer-sphere complexes (i.e., ion pairs bridged by water molecules are predicted to be comparable in Gibbs free energy to inner-sphere complexes for a model carboxylic acid. Complexation of uranyl to phosphorus-containing groups in extracellular polymeric substances is predicted to favor phosphonate groups, such as that found in phosphorylated NAG, rather than phosphodiesters, such as those in nucleic acids.

Decay of Complex-Time Determinantal and Pfaffian Correlation Functionals in Lattices

Science.gov (United States)

Aza, N. J. B.; Bru, J.-B.; de Siqueira Pedra, W.

2018-06-01

We supplement the determinantal and Pfaffian bounds of Sims and Warzel (Commun Math Phys 347:903-931, 2016) for many-body localization of quasi-free fermions, by considering the high dimensional case and complex-time correlations. Our proof uses the analyticity of correlation functions via the Hadamard three-line theorem. We show that the dynamical localization for the one-particle system yields the dynamical localization for the many-point fermionic correlation functions, with respect to the Hausdorff distance in the determinantal case. In Sims and Warzel (2016), a stronger notion of decay for many-particle configurations was used but only at dimension one and for real times. Considering determinantal and Pfaffian correlation functionals for complex times is important in the study of weakly interacting fermions.

Decay of Complex-Time Determinantal and Pfaffian Correlation Functionals in Lattices

Science.gov (United States)

Aza, N. J. B.; Bru, J.-B.; de Siqueira Pedra, W.

2018-04-01

We supplement the determinantal and Pfaffian bounds of Sims and Warzel (Commun Math Phys 347:903-931, 2016) for many-body localization of quasi-free fermions, by considering the high dimensional case and complex-time correlations. Our proof uses the analyticity of correlation functions via the Hadamard three-line theorem. We show that the dynamical localization for the one-particle system yields the dynamical localization for the many-point fermionic correlation functions, with respect to the Hausdorff distance in the determinantal case. In Sims and Warzel (2016), a stronger notion of decay for many-particle configurations was used but only at dimension one and for real times. Considering determinantal and Pfaffian correlation functionals for complex times is important in the study of weakly interacting fermions.

An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes

Science.gov (United States)

Gerber, Paul R.; Mark, Alan E.; van Gunsteren, Wilfred F.

1993-06-01

Derivatives of free energy differences have been calculated by molecular dynamics techniques. The systems under study were ternary complexes of Trimethoprim (TMP) with dihydrofolate reductases of E. coli and chicken liver, containing the cofactor NADPH. Derivatives are taken with respect to modification of TMP, with emphasis on altering the 3-, 4- and 5-substituents of the phenyl ring. A linear approximation allows the encompassing of a whole set of modifications in a single simulation, as opposed to a full perturbation calculation, which requires a separate simulation for each modification. In the case considered here, the proposed technique requires a factor of 1000 less computing effort than a full free energy perturbation calculation. For the linear approximation to yield a significant result, one has to find ways of choosing the perturbation evolution, such that the initial trend mirrors the full calculation. The generation of new atoms requires a careful treatment of the singular terms in the non-bonded interaction. The result can be represented by maps of the changed molecule, which indicate whether complex formation is favoured under movement of partial charges and change in atom polarizabilities. Comparison with experimental measurements of inhibition constants reveals fair agreement in the range of values covered. However, detailed comparison fails to show a significant correlation. Possible reasons for the most pronounced deviations are given.

Optimising parallel R correlation matrix calculations on gene expression data using MapReduce.

Science.gov (United States)

Wang, Shicai; Pandis, Ioannis; Johnson, David; Emam, Ibrahim; Guitton, Florian; Oehmichen, Axel; Guo, Yike

2014-11-05

High-throughput molecular profiling data has been used to improve clinical decision making by stratifying subjects based on their molecular profiles. Unsupervised clustering algorithms can be used for stratification purposes. However, the current speed of the clustering algorithms cannot meet the requirement of large-scale molecular data due to poor performance of the correlation matrix calculation. With high-throughput sequencing technologies promising to produce even larger datasets per subject, we expect the performance of the state-of-the-art statistical algorithms to be further impacted unless efforts towards optimisation are carried out. MapReduce is a widely used high performance parallel framework that can solve the problem. In this paper, we evaluate the current parallel modes for correlation calculation methods and introduce an efficient data distribution and parallel calculation algorithm based on MapReduce to optimise the correlation calculation. We studied the performance of our algorithm using two gene expression benchmarks. In the micro-benchmark, our implementation using MapReduce, based on the R package RHIPE, demonstrates a 3.26-5.83 fold increase compared to the default Snowfall and 1.56-1.64 fold increase compared to the basic RHIPE in the Euclidean, Pearson and Spearman correlations. Though vanilla R and the optimised Snowfall outperforms our optimised RHIPE in the micro-benchmark, they do not scale well with the macro-benchmark. In the macro-benchmark the optimised RHIPE performs 2.03-16.56 times faster than vanilla R. Benefiting from the 3.30-5.13 times faster data preparation, the optimised RHIPE performs 1.22-1.71 times faster than the optimised Snowfall. Both the optimised RHIPE and the optimised Snowfall successfully performs the Kendall correlation with TCGA dataset within 7 hours. Both of them conduct more than 30 times faster than the estimated vanilla R. The performance evaluation found that the new MapReduce algorithm and its

On some problems encountered in calculating the correlation dimension of EEG

International Nuclear Information System (INIS)

Dvorak, I.; Siska, J.

1986-06-01

Results of calculations of correlation dimension of the human EEG are presented. Effects of proband's mental activity, of the length of scrutinized signal and of the locus of registration on the computed values are studied. Evidence is given for a deterministic component in the EEG signal. (author)

Structural characterization of Am(III) formate complexes. Combining EXAFS spectroscopy with DFT and thermodynamical calculations

Energy Technology Data Exchange (ETDEWEB)

Rossberg, Andre [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Molecular Structures; Froehlich, D.R. [Heidelberg Univ. (Germany). Physikalisch-Chemisches Inst.

2017-06-01

We used iterative transformation factor analysis (ITFA) in order to isolate the EXAFS spectral contributions of the complexing ligand from a Am(III)/formate pH-series. Thermodynamic calculations were used as constraint for ITFA and for density functional theory (DFT) calculations to identify the coordination mode within the formed complexes.

Universality of many-body two-nucleon momentum distributions: Correlated nucleon spectral function of complex nuclei

Science.gov (United States)

Ciofi degli Atti, Claudio; Morita, Hiko

2017-12-01

Background: The nuclear spectral function is a fundamental quantity that describes the mean-field and short-range correlation dynamics of nucleons embedded in the nuclear medium; its knowledge is a prerequisite for the interpretation of various electroweak scattering processes off nuclear targets aimed at providing fundamental information on strong and weak interactions. Whereas in the case of the three-nucleon and, partly, the four-nucleon systems, the spectral function can be calculated ab initio within a nonrelativistic many-body Schroedinger approach, in the case of complex nuclei only models of the correlated, high-momentum part of the spectral function are available so far. Purpose: The purpose of this paper is to present a new approach such that the spectral function for a specific nucleus can be obtained from a reliable many-body calculation based upon realistic nucleon-nucleon interactions, thus avoiding approximations leading to adjustable parameters. Methods: The expectation value of the nuclear many-body Hamiltonian, containing realistic nucleon-nucleon interaction of the Argonne family, is evaluated variationally by a normalization-conserving linked-cluster expansion and the resulting many-body correlated wave functions are used to calculate the one-nucleon and the two-nucleon momentum distributions; by analyzing the high-momentum behavior of the latter, the spectral function can be expressed in terms of a transparent convolution formula involving the relative and center-of-mass (c.m.) momentum distributions in specific regions of removal energy E and momentum k . Results: It is found that as a consequence of the factorization of the many-body wave functions at short internucleon separations, the high-momentum behavior of the two-nucleon momentum distributions in A =3 ,4 ,12 ,16 ,40 nuclei factorizes, at proper values of the relative and c.m. momenta, into the c.m. and relative momentum distributions, with the latter exhibiting a universal A

Number line estimation and complex mental calculation: Is there a shared cognitive process driving the two tasks?

Science.gov (United States)

Montefinese, Maria; Semenza, Carlo

2018-05-17

It is widely accepted that different number-related tasks, including solving simple addition and subtraction, may induce attentional shifts on the so-called mental number line, which represents larger numbers on the right and smaller numbers on the left. Recently, it has been shown that different number-related tasks also employ spatial attention shifts along with general cognitive processes. Here we investigated for the first time whether number line estimation and complex mental arithmetic recruit a common mechanism in healthy adults. Participants' performance in two-digit mental additions and subtractions using visual stimuli was compared with their performance in a mental bisection task using auditory numerical intervals. Results showed significant correlations between participants' performance in number line bisection and that in two-digit mental arithmetic operations, especially in additions, providing a first proof of a shared cognitive mechanism (or multiple shared cognitive mechanisms) between auditory number bisection and complex mental calculation.

Analyzing complex networks through correlations in centrality measurements

International Nuclear Information System (INIS)

Ricardo Furlan Ronqui, José; Travieso, Gonzalo

2015-01-01

Many real world systems can be expressed as complex networks of interconnected nodes. It is frequently important to be able to quantify the relative importance of the various nodes in the network, a task accomplished by defining some centrality measures, with different centrality definitions stressing different aspects of the network. It is interesting to know to what extent these different centrality definitions are related for different networks. In this work, we study the correlation between pairs of a set of centrality measures for different real world networks and two network models. We show that the centralities are in general correlated, but with stronger correlations for network models than for real networks. We also show that the strength of the correlation of each pair of centralities varies from network to network. Taking this fact into account, we propose the use of a centrality correlation profile, consisting of the values of the correlation coefficients between all pairs of centralities of interest, as a way to characterize networks. Using the yeast protein interaction network as an example we show also that the centrality correlation profile can be used to assess the adequacy of a network model as a representation of a given real network. (paper)

Feasibility of real-time calculation of correlation integral derived statistics applied to EEG time series

NARCIS (Netherlands)

Broek, P.L.C. van den; Egmond, J. van; Rijn, C.M. van; Takens, F.; Coenen, A.M.L.; Booij, L.H.D.J.

2005-01-01

This study assessed the feasibility of online calculation of the correlation integral (C(r)) aiming to apply C(r)-derived statistics. For real-time application it is important to reduce calculation time. It is shown how our method works for EEG time series. Methods: To achieve online calculation of

Communication: importance sampling including path correlation in semiclassical initial value representation calculations for time correlation functions.

Science.gov (United States)

Pan, Feng; Tao, Guohua

2013-03-07

Full semiclassical (SC) initial value representation (IVR) for time correlation functions involves a double phase space average over a set of two phase points, each of which evolves along a classical path. Conventionally, the two initial phase points are sampled independently for all degrees of freedom (DOF) in the Monte Carlo procedure. Here, we present an efficient importance sampling scheme by including the path correlation between the two initial phase points for the bath DOF, which greatly improves the performance of the SC-IVR calculations for large molecular systems. Satisfactory convergence in the study of quantum coherence in vibrational relaxation has been achieved for a benchmark system-bath model with up to 21 DOF.

Calculation of the correlation coefficients between the numbers of counts (peak areas and backgrounds) obtained from gamma-ray spectra

International Nuclear Information System (INIS)

Korun, M.; Vodenik, B.; Zorko, B.

2016-01-01

Two simple methods for calculating the correlations between peaks appearing in gamma-ray spectra are described. We show how the areas are correlated when the peaks do not overlap, but the spectral regions used for the calculation of the background below the peaks do. When the peaks overlap, the correlation can be stronger than in the case of the non-overlapping peaks. The methods presented are simplified to the extent of allowing their implementation with manual calculations. They are intended for practitioners as additional tools to be used when the correlations between the areas of the peaks in the gamma-ray spectra are to be calculated. Also, the correlation coefficient between the number of counts in the peak and the number of counts in the continuous background below the peak is derived. - Highlights: • The correlation coefficients between areas of closely spaced peaks are assessed. • For isolated peaks the correlation arises from the common continuous background. • If peaks overlap the correlation coefficient depends on how much they overlap. • If peaks overlap also the background height affects the correlation coefficient. • The correlation coefficient between the peak area and its background is −1.

The evolution of cerebellum structure correlates with nest complexity.

Science.gov (United States)

Hall, Zachary J; Street, Sally E; Healy, Susan D

2013-01-01

Across the brains of different bird species, the cerebellum varies greatly in the amount of surface folding (foliation). The degree of cerebellar foliation is thought to correlate positively with the processing capacity of the cerebellum, supporting complex motor abilities, particularly manipulative skills. Here, we tested this hypothesis by investigating the relationship between cerebellar foliation and species-typical nest structure in birds. Increasing complexity of nest structure is a measure of a bird's ability to manipulate nesting material into the required shape. Consistent with our hypothesis, avian cerebellar foliation increases as the complexity of the nest built increases, setting the scene for the exploration of nest building at the neural level.

First principles electron-correlated calculations of optical absorption in magnesium clusters★

Science.gov (United States)

Shinde, Ravindra; Shukla, Alok

2017-11-01

In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mgn (n = 2-5), corresponding to valence transitions. Geometry optimization of several low-lying isomers of each cluster was carried out using coupled-cluster singles doubles (CCSD) approach, and these geometries were subsequently employed to perform ground and excited state calculations using either the full-CI (FCI) or the multi-reference singles-doubles configuration interaction (MRSDCI) approach, within the frozen-core approximation. Our calculated photoabsorption spectrum of magnesium dimer (Mg2) is in excellent agreement with the experiments both for peak positions, and intensities. Owing to the sufficiently inclusive electron-correlation effects, these results can serve as benchmarks against which future experiments, as well as calculations performed using other theoretical approaches, can be tested. Supplementary material in the form of one pdf fille available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80356-6.

Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia

International Nuclear Information System (INIS)

Mohandas, P.; Shivaglal, M.C.; Chandrasekhar, J.

1995-01-01

Ab initio molecular orbital (MO) calculations with the 3-21G and 6-31G basis sets are carried out on a series of complexes of NH 3 with Li + , C triple-bond N - , LiCN, and its isomer LiNC. The BSSE-corrected interaction energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies are evaluated for 15 species. Complexes with trifurcated (C 3v ) structures are calculated to be saddle points on the potential energy surfaces and have one imaginary frequency each. Calculated energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies of the various species considered are discussed in terms of the nature of association of LiCN with ammonia. The vibrational frequencies of the relevant complexed species are compared with the experimental frequencies reported earlier for solutions of lithium cyanide in liquid ammonia. 40 refs., 1 fig., 4 tabs

Matrix elements and few-body calculations within the unitary correlation operator method

International Nuclear Information System (INIS)

Roth, R.; Hergert, H.; Papakonstantinou, P.

2005-01-01

We employ the unitary correlation operator method (UCOM) to construct correlated, low-momentum matrix elements of realistic nucleon-nucleon interactions. The dominant short-range central and tensor correlations induced by the interaction are included explicitly by an unitary transformation. Using correlated momentum-space matrix elements of the Argonne V18 potential, we show that the unitary transformation eliminates the strong off-diagonal contributions caused by the short-range repulsion and the tensor interaction and leaves a correlated interaction dominated by low-momentum contributions. We use correlated harmonic oscillator matrix elements as input for no-core shell model calculations for few-nucleon systems. Compared to the bare interaction, the convergence properties are dramatically improved. The bulk of the binding energy can already be obtained in very small model spaces or even with a single Slater determinant. Residual long-range correlations, not treated explicitly by the unitary transformation, can easily be described in model spaces of moderate size allowing for fast convergence. By varying the range of the tensor correlator we are able to map out the Tjon line and can in turn constrain the optimal correlator ranges. (orig.)

Matrix elements and few-body calculations within the unitary correlation operator method

International Nuclear Information System (INIS)

Roth, R.; Hergert, H.; Papakonstantinou, P.; Neff, T.; Feldmeier, H.

2005-01-01

We employ the unitary correlation operator method (UCOM) to construct correlated, low-momentum matrix elements of realistic nucleon-nucleon interactions. The dominant short-range central and tensor correlations induced by the interaction are included explicitly by an unitary transformation. Using correlated momentum-space matrix elements of the Argonne V18 potential, we show that the unitary transformation eliminates the strong off-diagonal contributions caused by the short-range repulsion and the tensor interaction and leaves a correlated interaction dominated by low-momentum contributions. We use correlated harmonic oscillator matrix elements as input for no-core shell model calculations for few-nucleon systems. Compared to the bare interaction, the convergence properties are dramatically improved. The bulk of the binding energy can already be obtained in very small model spaces or even with a single Slater determinant. Residual long-range correlations, not treated explicitly by the unitary transformation, can easily be described in model spaces of moderate size allowing for fast convergence. By varying the range of the tensor correlator we are able to map out the Tjon line and can in turn constrain the optimal correlator ranges

Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters.

Science.gov (United States)

Bubin, Sergiy; Adamowicz, Ludwik

2006-06-14

In this work we present analytical expressions for Hamiltonian matrix elements with spherically symmetric, explicitly correlated Gaussian basis functions with complex exponential parameters for an arbitrary number of particles. The expressions are derived using the formalism of matrix differential calculus. In addition, we present expressions for the energy gradient that includes derivatives of the Hamiltonian integrals with respect to the exponential parameters. The gradient is used in the variational optimization of the parameters. All the expressions are presented in the matrix form suitable for both numerical implementation and theoretical analysis. The energy and gradient formulas have been programmed and used to calculate ground and excited states of the He atom using an approach that does not involve the Born-Oppenheimer approximation.

Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters

Science.gov (United States)

Bubin, Sergiy; Adamowicz, Ludwik

2006-06-01

In this work we present analytical expressions for Hamiltonian matrix elements with spherically symmetric, explicitly correlated Gaussian basis functions with complex exponential parameters for an arbitrary number of particles. The expressions are derived using the formalism of matrix differential calculus. In addition, we present expressions for the energy gradient that includes derivatives of the Hamiltonian integrals with respect to the exponential parameters. The gradient is used in the variational optimization of the parameters. All the expressions are presented in the matrix form suitable for both numerical implementation and theoretical analysis. The energy and gradient formulas have been programed and used to calculate ground and excited states of the He atom using an approach that does not involve the Born-Oppenheimer approximation.

Multiconfiguration Hartree-Fock calculations for complex atoms

International Nuclear Information System (INIS)

Fischer, C.F.

1984-01-01

The Hartree-Fock method has become a standard in atomic structure theory. Simpler methods are often compared with it when accessing their reliability or worth and the notion of correlation, which intuitively may be thought of as the correction needed to account for the fact that electrons do not move independently in a central field, is defined with respect to the Hartree-Fock method rather than some other independent-particle model. In fact, in an earlier article in this series, Fricke (Progress in Atomic Spectroscopy, Part A, Plenum Press (1978)), states, ''The so-called HF method is the basis of all good atomic calculations.'' In some sense, the Hartree-Fock method is the best method. The author briefly reviews its properties here. 67 references, 2 figures

Thermal conductivity calculation of nano-suspensions using Green–Kubo relations with reduced artificial correlations

International Nuclear Information System (INIS)

Muraleedharan, Murali Gopal; Yang, Vigor; Sundaram, Dilip Srinivas; Henry, Asegun

2017-01-01

The presence of artificial correlations associated with Green–Kubo (GK) thermal conductivity calculations is investigated. The thermal conductivity of nano-suspensions is calculated by equilibrium molecular dynamics (EMD) simulations using GK relations. Calculations are first performed for a single alumina (Al 2 O 3 ) nanoparticle dispersed in a water medium. For a particle size of 1 nm and volume fraction of 9%, results show enhancements as high as 235%, which is much higher than the Maxwell model predictions. When calculations are done with multiple suspended particles, no such anomalous enhancement is observed. This is because the vibrations in alumina crystal can act as low frequency perturbations, which can travel long distances through the surrounding water medium, characterized by higher vibration frequencies. As a result of the periodic boundaries, they re-enter the system resulting in a circular resonance of thermal fluctuations between the alumina particle and its own image, eventually leading to artificial correlations in the heat current autocorrelation function (HCACF), which when integrated yields abnormally high thermal conductivities. Adding more particles presents ‘obstacles’ with which the fluctuations interact and get dissipated, before they get fed back to the periodic image. A systematic study of the temporal evolution of HCACF indicates that the magnitude and oscillations of artificial correlations decrease substantially with increase in the number of suspended nanoparticles. (paper)

Magnetic exchange in {Gd(III)-radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations.

Science.gov (United States)

Gupta, Tulika; Rajeshkumar, Thayalan; Rajaraman, Gopalan

2014-07-28

Density functional studies have been performed on ten different {Gd(III)-radical} complexes exhibiting both ferro and antiferromagnetic exchange interaction with an aim to assess a suitable exchange-correlation functional within DFT formalism. This study has also been extended to probe the mechanism of magnetic coupling and to develop suitable magneto-structural correlations for this pair. Our method assessments reveal the following order of increasing accuracy for the evaluation of J values compared to experimental coupling constants: B(40HF)LYP X3LYP < B3LYP < B2PLYP. Grimme's double-hybrid functional is found to be superior compared to other functionals tested and this is followed very closely by the conventional hybrid B3LYP functional. At the basis set front, our calculations reveal that the incorporation of relativistic effect is important in these calculations and the relativistically corrected effective core potential (ECP) basis set is found to yield better Js compared to other methods. The supposedly empty 5d/6s/6p orbitals of Gd(III) are found to play an important role in the mechanism of magnetic coupling and different contributions to the exchange terms are probed using Molecular Orbital (MO) and Natural Bond Orbital (NBO) analysis. Magneto-structural correlations for Gd-O distances, Gd-O-N angles and Gd-O-N-C dihedral angles are developed where the bond angles as well as dihedral angle parameters are found to dictate the sign and strength of the magnetic coupling in this series.

Jamming in complex networks with degree correlation

International Nuclear Information System (INIS)

Pastore y Piontti, Ana L.; Braunstein, Lidia A.; Macri, Pablo A.

2010-01-01

We study the effects of the degree-degree correlations on the pressure congestion J when we apply a dynamical process on scale free complex networks using the gradient network approach. We find that the pressure congestion for disassortative (assortative) networks is lower (bigger) than the one for uncorrelated networks which allow us to affirm that disassortative networks enhance transport through them. This result agree with the fact that many real world transportation networks naturally evolve to this kind of correlation. We explain our results showing that for the disassortative case the clusters in the gradient network turn out to be as much elongated as possible, reducing the pressure congestion J and observing the opposite behavior for the assortative case. Finally we apply our model to real world networks, and the results agree with our theoretical model.

Inner-shell correlations and Sturm expansions in coupled perturbation calculations of atomic systems

International Nuclear Information System (INIS)

Sherstyuk, A.I.; Solov'eva, G.S.

1995-01-01

It is shown that virtual Hartree-Fock orbitals in Sturm-type expansions can be used to calculate the response of atomic systems to an external field within the framework of the coupled perturbation theory with allowance for correlation effects. The corrected electron-electron interaction in a system with field-distorted orbitals is considered by adding a nonlocal potential to a one-electron Hartree-Fock operator within each group of equivalent elections. The remaining correlation effects are calculated by solving a system of equations for corrections to the radial functions. The system is solved iteratively, with each subsequent iteration corresponding to a correction of an increasingly higher order in the electron--electron interaction. The explicit expression derived for the polarizability contains one-and two-particle radial integrals of the Sturm functions

On the calculation of Lorenz numbers for complex thermoelectric materials

Science.gov (United States)

Wang, Xufeng; Askarpour, Vahid; Maassen, Jesse; Lundstrom, Mark

2018-02-01

A first-principles informed approach to the calculation of Lorenz numbers for complex thermoelectric materials is presented and discussed. Example calculations illustrate the importance of using accurate band structures and energy-dependent scattering times. Results obtained by assuming that the scattering rate follows the density-of-states show that in the non-degenerate limit, Lorenz numbers below the commonly assumed lower limit of 2 (kB /q ) 2 can occur. The physical cause of low Lorenz numbers is explained by the shape of the transport distribution. The numerical and physical issues that need to be addressed in order to produce accurate calculations of the Lorenz number are identified. The results of this study provide a general method that should contribute to the interpretation of measurements of total thermal conductivity and to the search for materials with low Lorenz numbers, which may provide improved thermoelectric figures of merit, z T .

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

Science.gov (United States)

Roper, Ian P E; Besley, Nicholas A

2016-03-21

The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

Magneto-structural correlations in trinuclear Cu(II) complexes: a density functional study

CERN Document Server

Rodríguez-Forteá, A; Alvarez, S; Centre-De Recera-En-Quimica-Teorica; Alemany, P A; Centre-De Recera-En-Quimica-Teorica

2003-01-01

Density functional theoretical methods have been used to study magneto-structural correlations for linear trinuclear hydroxo-bridged copper(II) complexes. The nearest-neighbor exchange coupling constant shows very similar trends to those found earlier for dinuclear compounds for which the Cu-O-Cu angle and the out of plane displacement of the hydrogen atoms at the bridge are the two key structural factors that determine the nature of their magnetic behavior. Changes in these two parameters can induce variations of over 1000 cm sup - sup 1 in the value of the nearest-neighbor coupling constant. On the contrary, coupling between next-nearest neighbors is found to be practically independent of structural changes with a value for the coupling constant of about -60 cm sup - sup 1. The magnitude calculated for this coupling constant indicates that considering its value to be negligible, as usually done in experimental studies, can lead to considerable errors, especially for compounds in which the nearest-neighbor c...

Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions.

Science.gov (United States)

Tao, Guohua; Miller, William H

2011-07-14

An efficient time-dependent importance sampling method is developed for the Monte Carlo calculation of time correlation functions via the initial value representation (IVR) of semiclassical (SC) theory. A prefactor-free time-dependent sampling function weights the importance of a trajectory based on the magnitude of its contribution to the time correlation function, and global trial moves are used to facilitate the efficient sampling the phase space of initial conditions. The method can be generally applied to sampling rare events efficiently while avoiding being trapped in a local region of the phase space. Results presented in the paper for two system-bath models demonstrate the efficiency of this new importance sampling method for full SC-IVR calculations.

Feasibility of real-time calculation of correlation integral derived statistics applied to EGG time series

NARCIS (Netherlands)

van den Broek, PLC; van Egmond, J; van Rijn, CM; Takens, F; Coenen, AML; Booij, LHDJ

2005-01-01

Background: This study assessed the feasibility of online calculation of the correlation integral (C(r)) aiming to apply C(r)derived statistics. For real-time application it is important to reduce calculation time. It is shown how our method works for EEG time series. Methods: To achieve online

The correlation schemes in calculations of the rate constants of some radiation chemical reactions

International Nuclear Information System (INIS)

Zagorets, P.A.; Shostenko, A.G.; Kim, V.

1983-01-01

The various correlation relationships of the evaluation of the rate constants of radiation chemical reactions of addition, abstraction and isomerization were considered. It was shown that neglection of the influence of solvent can result in errors in calculations of rate constants equalling two orders in magnitude. Several examples of isokinetic relationship are given. The methods of calculation of transmission coefficient of reaction addition have been discussed. (author)

Relativistic coupled-cluster calculations of 20Ne, 40Ar, 84Kr, and 129Xe: Correlation energies and dipole polarizabilities

International Nuclear Information System (INIS)

Mani, B. K.; Angom, D.; Latha, K. V. P.

2009-01-01

We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr, and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.

Improvement of correlated sampling Monte Carlo methods for reactivity calculations

International Nuclear Information System (INIS)

Nakagawa, Masayuki; Asaoka, Takumi

1978-01-01

Two correlated Monte Carlo methods, the similar flight path and the identical flight path methods, have been improved to evaluate up to the second order change of the reactivity perturbation. Secondary fission neutrons produced by neutrons having passed through perturbed regions in both unperturbed and perturbed systems are followed in a way to have a strong correlation between secondary neutrons in both the systems. These techniques are incorporated into the general purpose Monte Carlo code MORSE, so as to be able to estimate also the statistical error of the calculated reactivity change. The control rod worths measured in the FCA V-3 assembly are analyzed with the present techniques, which are shown to predict the measured values within the standard deviations. The identical flight path method has revealed itself more useful than the similar flight path method for the analysis of the control rod worth. (auth.)

Spectral calculations for pressure-velocity and pressure-strain correlations in homogeneous shear turbulence

Science.gov (United States)

Dutta, Kishore

2018-02-01

Theoretical analyses of pressure related turbulent statistics are vital for a reliable and accurate modeling of turbulence. In the inertial subrange of turbulent shear flow, pressure-velocity and pressure-strain correlations are affected by anisotropy imposed at large scales. Recently, Tsuji and Kaneda (2012 J. Fluid Mech. 694 50) performed a set of experiments on homogeneous shear flow, and estimated various one-dimensional pressure related spectra and the associated non-dimensional universal numbers. Here, starting from the governing Navier-Stokes dynamics for the fluctuating velocity field and assuming the anisotropy at inertial scales as a weak perturbation of an otherwise isotropic dynamics, we analytically derive the form of the pressure-velocity and pressure-strain correlations. The associated universal numbers are calculated using the well-known renormalization-group results, and are compared with the experimental estimates of Tsuji and Kaneda. Approximations involved in the perturbative calculations are discussed.

Using the calculational simulating complexes when making the computer process control systems for NPP

International Nuclear Information System (INIS)

Zimakov, V.N.; Chernykh, V.P.

1998-01-01

The problems on creating calculational-simulating (CSC) and their application by developing the program and program-technical means for computer-aided process control systems at NPP are considered. The abo- ve complex is based on the all-mode real time mathematical model, functioning at a special complex of computerized means

Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses.

Science.gov (United States)

Yi, Jun; Yang, Wenhong; Sun, Wen-Hua; Nomura, Kotohiro; Hada, Masahiko

2017-11-30

The NMR chemical shifts of vanadium ( 51 V) in (imido)vanadium(V) dichloride complexes with imidazolin-2-iminato and imidazolidin-2-iminato ligands were calculated by the density functional theory (DFT) method with GIAO. The calculated 51 V NMR chemical shifts were analyzed by the multiple linear regression (MLR) analysis (MLRA) method with a series of calculated molecular properties. Some of calculated NMR chemical shifts were incorrect using the optimized molecular geometries of the X-ray structures. After the global minimum geometries of all of the molecules were determined, the trend of the observed chemical shifts was well reproduced by the present DFT method. The MLRA method was performed to investigate the correlation between the 51 V NMR chemical shift and the natural charge, band energy gap, and Wiberg bond index of the V═N bond. The 51 V NMR chemical shifts obtained with the present MLR model were well reproduced with a correlation coefficient of 0.97.

Petascale Many Body Methods for Complex Correlated Systems

Science.gov (United States)

Pruschke, Thomas

2012-02-01

Correlated systems constitute an important class of materials in modern condensed matter physics. Correlation among electrons are at the heart of all ordering phenomena and many intriguing novel aspects, such as quantum phase transitions or topological insulators, observed in a variety of compounds. Yet, theoretically describing these phenomena is still a formidable task, even if one restricts the models used to the smallest possible set of degrees of freedom. Here, modern computer architectures play an essential role, and the joint effort to devise efficient algorithms and implement them on state-of-the art hardware has become an extremely active field in condensed-matter research. To tackle this task single-handed is quite obviously not possible. The NSF-OISE funded PIRE collaboration ``Graduate Education and Research in Petascale Many Body Methods for Complex Correlated Systems'' is a successful initiative to bring together leading experts around the world to form a virtual international organization for addressing these emerging challenges and educate the next generation of computational condensed matter physicists. The collaboration includes research groups developing novel theoretical tools to reliably and systematically study correlated solids, experts in efficient computational algorithms needed to solve the emerging equations, and those able to use modern heterogeneous computer architectures to make then working tools for the growing community.

General theory for calculating disorder-averaged Green's function correlators within the coherent potential approximation

Science.gov (United States)

Zhou, Chenyi; Guo, Hong

2017-01-01

We report a diagrammatic method to solve the general problem of calculating configurationally averaged Green's function correlators that appear in quantum transport theory for nanostructures containing disorder. The theory treats both equilibrium and nonequilibrium quantum statistics on an equal footing. Since random impurity scattering is a problem that cannot be solved exactly in a perturbative approach, we combine our diagrammatic method with the coherent potential approximation (CPA) so that a reliable closed-form solution can be obtained. Our theory not only ensures the internal consistency of the diagrams derived at different levels of the correlators but also satisfies a set of Ward-like identities that corroborate the conserving consistency of transport calculations within the formalism. The theory is applied to calculate the quantum transport properties such as average ac conductance and transmission moments of a disordered tight-binding model, and results are numerically verified to high precision by comparing to the exact solutions obtained from enumerating all possible disorder configurations. Our formalism can be employed to predict transport properties of a wide variety of physical systems where disorder scattering is important.

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

Energy Technology Data Exchange (ETDEWEB)

Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)

2015-10-28

Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach is found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.

Calculation of the 13C NMR shieldings of the C0 2 complexes of aluminosilicates

Science.gov (United States)

Tossell, J. A.

1995-04-01

13C NMR shieldings have been calculated using the random-phase-approximation, localized-orbital local-origins version of ab initio coupled Hartree-Fuck perturbation theory for CO 2 and and for several complexes formed by the reaction of CO 2 with molecular models for aluminosilicate glasses, H 3TOT'H3 3-n, T,T' = Si,Al. Two isomeric forms of the CO 2-aluminosilicate complexes have been considered: (1) "CO 2-like" complexes, in which the CO 2 group is bound through carbon to a bridging oxygen and (2) "CO 3-like" complexes, in which two oxygens of a central CO 3 group form bridging bonds to the two TH 3 groups. The CO 2-like isomer of CO 2-H 3SiOSiH 3 is quite weakly bonded and its 13C isotropic NMR shielding is almost identical to that in free CO 2. As Si is progressively replaced by Al in the - H terminated aluminosilicate model, the CO 2-like isomers show increasing distortion from the free CO 2 geometry and their 13C NMR shieldings decrease uniformly. The calculated 13C shielding value for H 3AlO(CO 2)AlH 3-2 is only about 6 ppm larger than that calculated for point charge stabilized CO 3-2. However, for a geometry of H 3SiO(CO 2) AlH 3-1, in which the bridging oxygen to C bond length has been artificially increased to that found in the - OH terminated cluster (OH) 3SiO(CO 2)Al(OH) 3-1, the calculated 13C shielding is almost identical to that for free CO 2. The CO 3-like isomers of the CO 2-aluminosili-cate complexes show carbonate like geometries and 13C NMR shieldings about 4-9 ppm larger than those of carbonate for all T,T' pairs. For the Si,Si tetrahedral atom pair the CO 2-like isomer is more stable energetically, while for the Si,Al and Al,Al cases the CO 3-like isomer is more stable. Addition of Na + ions to the CO 3-2 or H 3AlO(CO 2)AlH 3-2 complexes reduces the 13C NMR shieldings by about 10 ppm. Complexation with either Na + or CO 2 also reduces the 29Si NMR shieldings of the aluminosilicate models, while the changes in 27Al shielding with Na + or CO 2

The role of calculations to define containment phenomenology in complex geology

International Nuclear Information System (INIS)

Swift, R.P.; Rambo, J.T.; Bryan, J.B.

1985-10-01

Containment evaluation of some underground nuclear events has become strongly dependent on the use of calculations to help define important phenomenology. This results from the increasing necessity to test in sites having a geology that precludes acceptance based solely on experience. This paper discusses the rationale of a suite of TENSOR code calculations undertaken in support of the containment evaluation for a recent event and highlights the results of these calculations. The calculations illustrate containment phenomena in a layered geology of alluvium and tuff with a working point in the proximity of the Paleozoic surface. They show that reflected disturbances from surfaces above and/or below the working point can significantly hinder the development of the residual stress field if their arrival in the residual stress region coincides with the rebound phase of cavity growth. In addition, the results demonstrate a need for the development of a criterion for the probability of successful containment in complex geology other than the historical concept of a strong, sufficiently thick residual stress field. 15 refs., 13 figs., 4 tabs

Calculating Kolmogorov Complexity from the Output Frequency Distributions of Small Turing Machines

Science.gov (United States)

Delahaye, Jean-Paul; Gauvrit, Nicolas

2014-01-01

Drawing on various notions from theoretical computer science, we present a novel numerical approach, motivated by the notion of algorithmic probability, to the problem of approximating the Kolmogorov-Chaitin complexity of short strings. The method is an alternative to the traditional lossless compression algorithms, which it may complement, the two being serviceable for different string lengths. We provide a thorough analysis for all binary strings of length and for most strings of length by running all Turing machines with 5 states and 2 symbols ( with reduction techniques) using the most standard formalism of Turing machines, used in for example the Busy Beaver problem. We address the question of stability and error estimation, the sensitivity of the continued application of the method for wider coverage and better accuracy, and provide statistical evidence suggesting robustness. As with compression algorithms, this work promises to deliver a range of applications, and to provide insight into the question of complexity calculation of finite (and short) strings. Additional material can be found at the Algorithmic Nature Group website at http://www.algorithmicnature.org. An Online Algorithmic Complexity Calculator implementing this technique and making the data available to the research community is accessible at http://www.complexitycalculator.com. PMID:24809449

Meta-Analysis of Correlations Among Usability Measures

DEFF Research Database (Denmark)

Hornbæk, Kasper Anders Søren; Effie Lai Chong, Law

2007-01-01

are generally low: effectiveness measures (e.g., errors) and efficiency measures (e.g., time) has a correlation of .247 ± .059 (Pearson's product-moment correlation with 95% confidence interval), efficiency and satisfaction (e.g., preference) one of .196 ± .064, and effectiveness and satisfaction one of .164......Understanding the relation between usability measures seems crucial to deepen our conception of usability and to select the right measures for usability studies. We present a meta-analysis of correlations among usability measures calculated from the raw data of 73 studies. Correlations...... ± .062. Changes in task complexity do not influence these correlations, but use of more complex measures attenuates them. Standard questionnaires for measuring satisfaction appear more reliable than homegrown ones. Measures of users' perceptions of phenomena are generally not correlated with objective...

Calculation of Added Mass for Submerged Reactor with Complex Shape

Energy Technology Data Exchange (ETDEWEB)

Sun, Jong-Oh; Kim, Gyeongho; Choo, Yeon-Seok; Yoo, Yeon-Sik [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2016-10-15

Kijang Research Reactor (KJRR) is currently under construction. Its reactor is located on the bottom of a reactor pool which is filled with water to a depth of 12m. Some components are installed on or inside the reactor and their structural integrity and safety performance need to be verified under seismic situations. For the verification, time history data or Floor Response Spectrum (FRS) on their support location, which is the reactor, should be obtained. A Finite Element (FE) model with fluid elements can give very accurate results for the matter; however, it costs too many resources and takes too much time for the transient analyses. In order to make the model more efficient and simple, added masses are often used to simulate the effect of water instead of the fluid elements. Many literatures introduce methods to calculate the added mass according to the exterior shape of structures. In this paper, how to calculate added masses for complex shaped structure was suggested. The proposed method was applied to RSA for KJRR and its accuracy was verified through comparison of the natural frequencies of RSA with fluid elements and the added masses. They showed the differences less than 1.5% between two models. Finally, it is concluded that the proposed method is quite useful to obtain added masses for complex shaped structure.

Calculation of the two-electron Darwin term using explicitly correlated wave functions

International Nuclear Information System (INIS)

Middendorf, Nils; Höfener, Sebastian; Klopper, Wim; Helgaker, Trygve

2012-01-01

Graphical abstract: The two-electron Darwin term is computed analytically at the MP2-F12 level of theory using density fitted integrals. Highlights: ► Two-electron Darwin term computed analytically at the MP2-F12 level. ► Darwin two-electron integrals computed using density fitting techniques. ► Two-electron Darwin term dominated by singlet pair contributions. ► Much improved basis set convergence is achieved with F12 methods. ► Interference correction works well for the two-electron Darwin term. - Abstract: This article is concerned with the calculation of the two-electron Darwin term (D2). At the level of explicitly correlated second-order perturbation theory (MP2-F12), the D2 term is obtained as an analytic energy derivative; at the level of explicitly correlated coupled-cluster theory, it is obtained from finite differences. To avoid the calculation of four-center integrals, a density-fitting approximation is applied to the D2 two-electron integrals without loss of accuracy, even though the absolute value of the D2 term is typically about 0.1 mE h . Explicitly correlated methods provide a qualitatively correct description of the short-range region around the Coulomb hole, even for small orbital basis sets. Therefore, explicitly correlated wave functions remedy the otherwise extremely slow convergence of the D2 contribution with respect to the basis-set size, yielding more accurate results than those obtained by two-point basis-set extrapolation. Moreover, we show that the interference correction of Petersson’s complete-basis-set model chemistry can be used to compute a D2 basis-set correction at the MP2-F12 level to improve standard coupled-cluster singles-and-doubles results.

Synthesis, characterization, DFT calculations and antibacterial activity of palladium(II) cyanide complexes with thioamides

Science.gov (United States)

Ahmad, Saeed; Nadeem, Shafqat; Anwar, Aneela; Hameed, Abdul; Tirmizi, Syed Ahmed; Zierkiewicz, Wiktor; Abbas, Azhar; Isab, Anvarhusein A.; Alotaibi, Mshari A.

2017-08-01

Palladium(II) cyanide complexes of thioamides (or thiones) having the general formula PdL2(CN)2, where L = Thiourea (Tu), Methylthiourea (Metu), N,N‧-Dimethylthiourea (Dmtu), Tetramethylthiourea (Tmtu), 2-Mercaptopyridine (Mpy) and 2-Mercaptopyrimidine (Mpm) were prepared by reacting K2[PdCl4] with potassium cyanide and thioamides in the molar ratio of 1:2:2. The complexes were characterized by elemental analysis, thermal and spectroscopic methods (IR, 1H and 13C NMR). The structures of three of the complexes were predicted by DFT calculations. The appearance of a band around 2100 cm-1 in IR and resonances around 120-130 ppm in the 13C NMR spectra indicated the coordination of cyanide to palladium(II). More than one resonances were observed for CN- carbon atoms in 13C NMR indicating the existence of equilibrium between different species in solution. DFT calculations revealed that in the case of the palladium(II) complex of Tmtu, the ionic dinuclear [Pd(Tmtu)4][Pd(CN)4] form was more stable than the dimer of mononuclear complex [Pd(Tmtu)2(CN)2] by 0.91 kcal mol-1, while for the complexes of Tu or Mpy ligands, the nonionic [Pd(L)2(CN)2] forms were more stable than the corresponding [Pd(L)4][Pd(CN)4] complexes by 1.26 and 6.49 kcal mol-1 for L = Tu and Mpy, respectively. The complexes were screened for antibacterial effects and some of them showed significant activities against both gram positive as well as gram negative bacteria.

Steady-state configuration and tension calculations of marine cables under complex currents via separated particle swarm optimization

Science.gov (United States)

Xu, Xue-song

2014-12-01

Under complex currents, the motion governing equations of marine cables are complex and nonlinear, and the calculations of cable configuration and tension become difficult compared with those under the uniform or simple currents. To obtain the numerical results, the usual Newton-Raphson iteration is often adopted, but its stability depends on the initial guessed solution to the governing equations. To improve the stability of numerical calculation, this paper proposed separated the particle swarm optimization, in which the variables are separated into several groups, and the dimension of search space is reduced to facilitate the particle swarm optimization. Via the separated particle swarm optimization, these governing nonlinear equations can be solved successfully with any initial solution, and the process of numerical calculation is very stable. For the calculations of cable configuration and tension of marine cables under complex currents, the proposed separated swarm particle optimization is more effective than the other particle swarm optimizations.

Sample Size Calculation for Estimating or Testing a Nonzero Squared Multiple Correlation Coefficient

Science.gov (United States)

Krishnamoorthy, K.; Xia, Yanping

2008-01-01

The problems of hypothesis testing and interval estimation of the squared multiple correlation coefficient of a multivariate normal distribution are considered. It is shown that available one-sided tests are uniformly most powerful, and the one-sided confidence intervals are uniformly most accurate. An exact method of calculating sample size to…

First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium

DEFF Research Database (Denmark)

Rusakov, Yury Yu; Krivdin, Leonid B.; Østerstrøm, Freja From

2013-01-01

This paper documents a very first example of a high-level correlated calculation of spin-spin coupling constants involving tellurium taking into account relativistic effects, vibrational corrections and solvent effects for the medium sized organotellurium molecules. The 125Te-1H spin-spin coupling...... constants of tellurophene and divinyl telluride were calculated at the SOPPA and DFT levels in a good agreement with experiment. A new full-electron basis set av3z-J for tellurium derived from the "relativistic" Dyall's basis set, dyall.av3z, and specifically optimized for the correlated calculations...... of spin-spin coupling constants involving tellurium, was developed. The SOPPA methods show much better performance as compared to 15 those of DFT, if relativistic effects calculated within the ZORA scheme are taken into account. Vibrational and solvent corrections are next to negligible, while...

Accounting for many-body correlation effects in the calculation of the valence band photoelectron emission spectra of ferromagnets

International Nuclear Information System (INIS)

Minar, J.; Chadov, S.; Ebert, H.; Chioncel, L.; Lichtenstein, A.; De Nadai, C.; Brookes, N.B.

2005-01-01

The influence of dynamical correlation effects on the valence band photoelectron emission of ferromagnetic Fe, Co and Ni has been investigated. Angle-resolved as well as angle-integrated valence band photoelectron emission spectra were calculated on the basis of the one-particle Green's function, which was obtained by using the fully relativistic Korringa-Kohn-Rostoker method. The correlation effects have been included in terms of the electronic self-energy which was calculated self-consistently within Dynamical Mean-Field Theory (DMFT). In addition a theoretical approach to calculate high-energy angle-resolved valence band photoelectron emission spectra is presented

Substituent effect on redox potential of nitrido technetium complexes with Schiff base ligand. Theoretical calculations

International Nuclear Information System (INIS)

Takayama, T.; Sekine, T.; Kudo, H.

2003-01-01

Theoretical calculations based on the density functional theory (DFT) were performed to understand the effect of substituents on the molecular and electronic structures of technetium nitrido complexes with salen type Schiff base ligands. Optimized structures of these complexes are square pyramidal. The electron density on a Tc atom of the complex with electron withdrawing substituents is lower than that of the complex with electron donating substituents. The HOMO energy is lower in the complex with electron withdrawing substituents than that in the complex with electron donating substituents. The charge on Tc atoms is a good measure that reflects the redox potential of [TcN(L)] complex. (author)

Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach

KAUST Repository

Bistoni, Giovanni

2017-06-12

The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.

Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach

KAUST Repository

Bistoni, Giovanni; Riplinger, Christoph; Minenkov, Yury; Cavallo, Luigi; Auer, Alexander A.; Neese, Frank

2017-01-01

The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.

Correlation between Cholesterol, Triglycerides, Calculated, and Measured Lipoproteins: Whether Calculated Small Density Lipoprotein Fraction Predicts Cardiovascular Risks

Directory of Open Access Journals (Sweden)

Sikandar Hayat Khan

2017-01-01

Full Text Available Background. Recent literature in lipidology has identified LDL-fractions to be more atherogenic. In this regard, small density LDL-cholesterol (sdLDLc has been considered to possess more atherogenicity than other LDL-fractions like large buoyant LDL-cholesterol (lbLDLc. Recently, Srisawasdi et al. have developed a method for calculating sdLDLc and lbLDLc based upon a regression equation. Using that in developing world may provide us with a valuable tool for ASCVD risk prediction. Objective. (1 To correlate directly measured and calculated lipid indices with insulin resistance, UACR, glycated hemoglobin, anthropometric indices, and blood pressure. (2 To evaluate these lipid parameters in subjects with or without metabolic syndrome, nephropathy, and hypertension and among various groups based upon glycated hemoglobin results. Design. Cross-sectional study. Place and Duration of Study. From Jan 2016 to 15 April 2017. Subjects and Methods. Finally enrolled subjects (male: 110, female: 122 were evaluated for differences in various lipid parameters, including measured LDL-cholesterol (mLDLc, HDLc and calculated LDL-cholesterol (cLDLc, non-HDLc, sdLDLC, lbLDLC, and their ratio among subjects with or without metabolic syndrome, nephropathy, glycation index, anthropometric indices, and hypertension. Results. Significant but weak correlation was mainly observed between anthropometric indices, insulin resistance, blood pressure, and nephropathy for non-HDLc, sdLDLc, and sdLDLc/lbLDLc. Generally lipid indices were higher among subjects with metabolic syndrome [{sdLDLc: 0.92 + 0.33 versus 0.70 + 0.29 (p 7.0%. Subjects having nephropathy (UACR > 2.4 mg/g had higher concentration of non-HDLc levels in comparison to sdLDLc [{non-HDLc: 3.68 + 0.59 versus 3.36 + 0.43} (p=0.007, {sdLDLc: 0.83 + 0.27 versus 0.75 + 0.35 (p=NS}]. Conclusion. Lipid markers including cLDLc and mLDLc are less associated with traditional ASCVD markers than non-HDLc, sdLDLc, and sd

The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.

Science.gov (United States)

Sylvetsky, Nitai; Kesharwani, Manoj K; Martin, Jan M L

2017-10-07

We have developed a new basis set family, denoted as aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with additional diffuse functions on the higher angular momenta (i.e., additional d-h functions on non-hydrogen atoms and p-g on hydrogen atoms), optimized for the MP2-F12 energy of the relevant atomic anions. The new basis sets have been benchmarked against electron affinities of the first- and second-row atoms, the W4-17 dataset of total atomization energies, the S66 dataset of noncovalent interactions, the Benchmark Energy and Geometry Data Base water cluster subset, and the WATER23 subset of the GMTKN24 and GMTKN30 benchmark suites. The aVnZ-F12 basis sets displayed excellent performance, not just for electron affinities but also for noncovalent interaction energies of neutral and anionic species. Appropriate CABSs (complementary auxiliary basis sets) were explored for the S66 noncovalent interaction benchmark: between similar-sized basis sets, CABSs were found to be more transferable than generally assumed.

Correlation between movement complexity during static standing and balance function in institutionalized older adults

Directory of Open Access Journals (Sweden)

Yamagata M

2017-03-01

Full Text Available Momoko Yamagata,1 Tome Ikezoe,1 Midori Kamiya,1 Mitsuhiro Masaki,2,3 Noriaki Ichihashi1 1Human Health Sciences, Graduate School of Medicine, Kyoto University, Kyoto, 2Department of Physical Therapy, 3Institute for Human Movement and Medical Sciences, Niigata University of Health and Welfare, Niigata, Japan Purpose: Sample entropy (SampEn is an analysis to evaluate movement complexity of the center of pressure (COP. A lower value of SampEn indicates lower complexity of COP variability, that is, rigidity, and lower degrees of freedom. Previous studies reported the association of increased SampEn with improved standing balance ability in young subjects. However, no studies have examined these relationships among older adults. Thus, we aimed to investigate the relationship between SampEn and standing balance ability in older adults.Subjects and methods: The subjects were 33 institutionalized older adults (aged 82.2±6.5 years. COP during static standing was measured. The standard deviation (SD values of COP and SampEn in the sagittal and frontal planes were calculated using time series data. One-leg standing test (OLST, functional reach (FR test, and lateral reach (LR test were also measured to evaluate standing balance ability.Results: OLST, FR, and LR were 6.5±8.3 s, 19.8±5.9 cm, and 18.2±6.4 cm, respectively. Pearson correlation analysis revealed that SampEn in the sagittal plane significantly correlated with OLST (r=-0.35 and FR (r=-0.36. However, SampEn in the frontal plane and SD of COP in both sagittal and frontal planes had no relationship with any of the clinical balance tests.Conclusion: Lower SampEn implies rigidity for postural control. In the present study, it was found that lower SampEn in the sagittal plane was related to a higher balance function, which suggests that older adults utilized body rigidity to maintain postural stability as a compensative strategy. Keywords: older adults, posture, balance, standing, complexity

Gaussian random-matrix process and universal parametric correlations in complex systems

International Nuclear Information System (INIS)

Attias, H.; Alhassid, Y.

1995-01-01

We introduce the framework of the Gaussian random-matrix process as an extension of Dyson's Gaussian ensembles and use it to discuss the statistical properties of complex quantum systems that depend on an external parameter. We classify the Gaussian processes according to the short-distance diffusive behavior of their energy levels and demonstrate that all parametric correlation functions become universal upon the appropriate scaling of the parameter. The class of differentiable Gaussian processes is identified as the relevant one for most physical systems. We reproduce the known spectral correlators and compute eigenfunction correlators in their universal form. Numerical evidence from both a chaotic model and weakly disordered model confirms our predictions

Four years of experience with the use of calculated isotopic correlations in establishing input balances at the La Hague plant

International Nuclear Information System (INIS)

Aries, M.; Patigny, P.; Bouchard, J.; Giacometti, A.; Girieud, R.

1983-01-01

For more than four years the La Hague reprocessing plant has been using calculated isotopic correlations to establish and check its input balances. The masses of uranium and plutonium entering the plant are determined by the gravimetric balance method, which utilizes the burnup obtained by calculated isotopic correlation as well as the Pu/U ratio measured at the dissolver after cross-checking with the values obtained by correlation. Further, a verification of all the parameters needed to establish these balances - whether physical or chemical in origin - is carried out systematically by means of internal coherence constants which make it possible to detect any anomalies in the dissolution data. The calculated isotopic correlations were evaluated when the analyses of numerous representative samples of irradiated fuel and experimental results of separated isotopic irradiation in water reactor spectra had been interpreted. The accuracy achieved was improved by allowing in the neutron calculations for effects inherent in the first reactor core and by selecting a set of calculation functions which attenuates (by compensation effects) the various perturbations in the irradiation history. The results obtained at La Hague with calculated isotopic correlations on nearly 600 t of reprocessed UO 2 , because of their large number and above all their high quality, suggest that it be proposed extending the method to other reprocessing plants. This could be done by the operator himself or by national or international control bodies within the framework of a safeguards arrangement. (author)

Investigating long-range correlation properties in EEG during complex cognitive tasks

International Nuclear Information System (INIS)

Karkare, Siddharth; Saha, Goutam; Bhattacharya, Joydeep

2009-01-01

Previous work shows the presence of scale invariance and long-range correlations in ongoing and spontaneous activity of large scale brain responses (i.e. EEG), and such scaling behavior can also be modulated by simple sensory stimulus. However, little is known whether such alteration but not destruction in scaling properties also occurs during complex cognitive processing and if neuroplasticity plays any role in mediating such changes. In this study, we addressed these issues by investigating scaling properties of multivariate EEG signals obtained from two broad groups - artists and non-artists - while they performed complex tasks of perception and mental imagery of visual art objects. We found that brain regions showing increased correlation properties from rest were similar for both tasks, suggesting that brain networks responsible for visual perception are reactivated for mental imagery. Further, we observed that the two groups could be differentiated by scaling exponents and an artificial neural network based classifier achieved a classification efficiency of over 80%. These results altogether suggest that specific complex cognitive task demands and task-specific expertise can modify the temporal scale-free dynamics of brain responses.

Investigating long-range correlation properties in EEG during complex cognitive tasks

Energy Technology Data Exchange (ETDEWEB)

Karkare, Siddharth [Department of Electrical Engineering, Indian Institute of Technology, Kharagpur 721302 (India); Saha, Goutam [Department of Electronics and Electrical Communication Engineering, Indian Institute of Technology, Kharagpur 721302 (India); Bhattacharya, Joydeep [Department of Psychology, Goldsmiths College, University of London, New Cross, London SE14 6NW (United Kingdom); Commission for Scientific Visualization, Austrian Academy of Sciences, Vienna A1220 (Austria)], E-mail: j.bhattacharya@gold.ac.uk

2009-11-30

Previous work shows the presence of scale invariance and long-range correlations in ongoing and spontaneous activity of large scale brain responses (i.e. EEG), and such scaling behavior can also be modulated by simple sensory stimulus. However, little is known whether such alteration but not destruction in scaling properties also occurs during complex cognitive processing and if neuroplasticity plays any role in mediating such changes. In this study, we addressed these issues by investigating scaling properties of multivariate EEG signals obtained from two broad groups - artists and non-artists - while they performed complex tasks of perception and mental imagery of visual art objects. We found that brain regions showing increased correlation properties from rest were similar for both tasks, suggesting that brain networks responsible for visual perception are reactivated for mental imagery. Further, we observed that the two groups could be differentiated by scaling exponents and an artificial neural network based classifier achieved a classification efficiency of over 80%. These results altogether suggest that specific complex cognitive task demands and task-specific expertise can modify the temporal scale-free dynamics of brain responses.

Calculating Kolmogorov complexity from the output frequency distributions of small Turing machines.

Directory of Open Access Journals (Sweden)

Fernando Soler-Toscano

Full Text Available Drawing on various notions from theoretical computer science, we present a novel numerical approach, motivated by the notion of algorithmic probability, to the problem of approximating the Kolmogorov-Chaitin complexity of short strings. The method is an alternative to the traditional lossless compression algorithms, which it may complement, the two being serviceable for different string lengths. We provide a thorough analysis for all Σ(n=1(11 2(n binary strings of length n<12 and for most strings of length 12≤n≤16 by running all ~2.5 x 10(13 Turing machines with 5 states and 2 symbols (8 x 22(9 with reduction techniques using the most standard formalism of Turing machines, used in for example the Busy Beaver problem. We address the question of stability and error estimation, the sensitivity of the continued application of the method for wider coverage and better accuracy, and provide statistical evidence suggesting robustness. As with compression algorithms, this work promises to deliver a range of applications, and to provide insight into the question of complexity calculation of finite (and short strings. Additional material can be found at the Algorithmic Nature Group website at http://www.algorithmicnature.org. An Online Algorithmic Complexity Calculator implementing this technique and making the data available to the research community is accessible at http://www.complexitycalculator.com.

Multidimensional correlation among plan complexity, quality and deliverability parameters for volumetric-modulated arc therapy using canonical correlation analysis.

Science.gov (United States)

Shen, Lanxiao; Chen, Shan; Zhu, Xiaoyang; Han, Ce; Zheng, Xiaomin; Deng, Zhenxiang; Zhou, Yongqiang; Gong, Changfei; Xie, Congying; Jin, Xiance

2018-03-01

A multidimensional exploratory statistical method, canonical correlation analysis (CCA), was applied to evaluate the impact of complexity parameters on the plan quality and deliverability of volumetric-modulated arc therapy (VMAT) and to determine parameters in the generation of an ideal VMAT plan. Canonical correlations among complexity, quality and deliverability parameters of VMAT, as well as the contribution weights of different parameters were investigated with 71 two-arc VMAT nasopharyngeal cancer (NPC) patients, and further verified with 28 one-arc VMAT prostate cancer patients. The average MU and MU per control point (MU/CP) for two-arc VMAT plans were 702.6 ± 55.7 and 3.9 ± 0.3 versus 504.6 ± 99.2 and 5.6 ± 1.1 for one-arc VMAT plans, respectively. The individual volume-based 3D gamma passing rates of clinical target volume (γCTV) and planning target volume (γPTV) for NPC and prostate cancer patients were 85.7% ± 9.0% vs 92.6% ± 7.8%, and 88.0% ± 7.6% vs 91.2% ± 7.7%, respectively. Plan complexity parameters of NPC patients were correlated with plan quality (P = 0.047) and individual volume-based 3D gamma indices γ(IV) (P = 0.01), in which, MU/CP and segment area (SA) per control point (SA/CP) were weighted highly in correlation with γ(IV) , and SA/CP, percentage of CPs with SA plan quality with coefficients of 0.98, 0.68 and -0.99, respectively. Further verification with one-arc VMAT plans demonstrated similar results. In conclusion, MU, SA-related parameters and PTV volume were found to have strong effects on the plan quality and deliverability.

Spectral simplicity of apparent complexity. II. Exact complexities and complexity spectra

Science.gov (United States)

Riechers, Paul M.; Crutchfield, James P.

2018-03-01

The meromorphic functional calculus developed in Part I overcomes the nondiagonalizability of linear operators that arises often in the temporal evolution of complex systems and is generic to the metadynamics of predicting their behavior. Using the resulting spectral decomposition, we derive closed-form expressions for correlation functions, finite-length Shannon entropy-rate approximates, asymptotic entropy rate, excess entropy, transient information, transient and asymptotic state uncertainties, and synchronization information of stochastic processes generated by finite-state hidden Markov models. This introduces analytical tractability to investigating information processing in discrete-event stochastic processes, symbolic dynamics, and chaotic dynamical systems. Comparisons reveal mathematical similarities between complexity measures originally thought to capture distinct informational and computational properties. We also introduce a new kind of spectral analysis via coronal spectrograms and the frequency-dependent spectra of past-future mutual information. We analyze a number of examples to illustrate the methods, emphasizing processes with multivariate dependencies beyond pairwise correlation. This includes spectral decomposition calculations for one representative example in full detail.

Cyclodextrin--piroxicam inclusion complexes: analyses by mass spectrometry and molecular modelling

Science.gov (United States)

Gallagher, Richard T.; Ball, Christopher P.; Gatehouse, Deborah R.; Gates, Paul J.; Lobell, Mario; Derrick, Peter J.

1997-11-01

Mass spectrometry has been used to investigate the natures of non-covalent complexes formed between the anti-inflammatory drug piroxicam and [alpha]-, [beta]- and [gamma]-cyclodextrins. Energies of these complexes have been calculated by means of molecular modelling. There is a correlation between peak intensities in the mass spectra and the calculated energies.

Complex matrix model duality

International Nuclear Information System (INIS)

Brown, T.W.

2010-11-01

The same complex matrix model calculates both tachyon scattering for the c=1 non-critical string at the self-dual radius and certain correlation functions of half-BPS operators in N=4 super- Yang-Mills. It is dual to another complex matrix model where the couplings of the first model are encoded in the Kontsevich-like variables of the second. The duality between the theories is mirrored by the duality of their Feynman diagrams. Analogously to the Hermitian Kontsevich- Penner model, the correlation functions of the second model can be written as sums over discrete points in subspaces of the moduli space of punctured Riemann surfaces. (orig.)

Complex matrix model duality

Energy Technology Data Exchange (ETDEWEB)

Brown, T.W.

2010-11-15

The same complex matrix model calculates both tachyon scattering for the c=1 non-critical string at the self-dual radius and certain correlation functions of half-BPS operators in N=4 super- Yang-Mills. It is dual to another complex matrix model where the couplings of the first model are encoded in the Kontsevich-like variables of the second. The duality between the theories is mirrored by the duality of their Feynman diagrams. Analogously to the Hermitian Kontsevich- Penner model, the correlation functions of the second model can be written as sums over discrete points in subspaces of the moduli space of punctured Riemann surfaces. (orig.)

Epidemics spreading in interconnected complex networks

International Nuclear Information System (INIS)

Wang, Y.; Xiao, G.

2012-01-01

We study epidemic spreading in two interconnected complex networks. It is found that in our model the epidemic threshold of the interconnected network is always lower than that in any of the two component networks. Detailed theoretical analysis is proposed which allows quick and accurate calculations of epidemic threshold and average outbreak/epidemic size. Theoretical analysis and simulation results show that, generally speaking, the epidemic size is not significantly affected by the inter-network correlation. In interdependent networks which can be viewed as a special case of interconnected networks, however, impacts of inter-network correlation on the epidemic threshold and outbreak size are more significant. -- Highlights: ► We study epidemic spreading in two interconnected complex networks. ► The epidemic threshold is lower than that in any of the two networks. And Interconnection correlation has impacts on threshold and average outbreak size. ► Detailed theoretical analysis is proposed which allows quick and accurate calculations of epidemic threshold and average outbreak/epidemic size. ► We demonstrated and proved that Interconnection correlation does not affect epidemic size significantly. ► In interdependent networks, impacts of inter-network correlation on the epidemic threshold and outbreak size are more significant.

Epidemics spreading in interconnected complex networks

Energy Technology Data Exchange (ETDEWEB)

Wang, Y. [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Institute of High Performance Computing, Agency for Science, Technology and Research (A-STAR), Singapore 138632 (Singapore); Xiao, G., E-mail: egxxiao@ntu.edu.sg [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

2012-09-03

We study epidemic spreading in two interconnected complex networks. It is found that in our model the epidemic threshold of the interconnected network is always lower than that in any of the two component networks. Detailed theoretical analysis is proposed which allows quick and accurate calculations of epidemic threshold and average outbreak/epidemic size. Theoretical analysis and simulation results show that, generally speaking, the epidemic size is not significantly affected by the inter-network correlation. In interdependent networks which can be viewed as a special case of interconnected networks, however, impacts of inter-network correlation on the epidemic threshold and outbreak size are more significant. -- Highlights: ► We study epidemic spreading in two interconnected complex networks. ► The epidemic threshold is lower than that in any of the two networks. And Interconnection correlation has impacts on threshold and average outbreak size. ► Detailed theoretical analysis is proposed which allows quick and accurate calculations of epidemic threshold and average outbreak/epidemic size. ► We demonstrated and proved that Interconnection correlation does not affect epidemic size significantly. ► In interdependent networks, impacts of inter-network correlation on the epidemic threshold and outbreak size are more significant.

Density functional studies on the exchange interaction of a dinuclear Gd(iii)-Cu(ii) complex: method assessment, magnetic coupling mechanism and magneto-structural correlations.

Science.gov (United States)

Rajaraman, Gopalan; Totti, Federico; Bencini, Alessandro; Caneschi, Andrea; Sessoli, Roberta; Gatteschi, Dante

2009-05-07

Density functional calculations have been performed on a [Gd(iii)Cu(ii)] complex [L(1)CuGd(O(2)CCF(3))(3)(C(2)H(5)OH)(2)] () (where L(1) is N,N'-bis(3-ethoxy-salicylidene)-1,2-diamino-2-methylpropanato) with an aim of assessing a suitable functional within the DFT formalism to understand the mechanism of magnetic coupling and also to develop magneto-structural correlations. Encouraging results have been obtained in our studies where the application of B3LYP on the crystal structure of yields a ferromagnetic J value of -5.8 cm(-1) which is in excellent agreement with the experimental value of -4.42 cm(-1) (H = JS(Gd).S(Cu)). After testing varieties of functional for the method assessment we recommend the use of B3LYP with a combination of an effective core potential basis set. For all electron basis sets the relativistic effects should be incorporated either via the Douglas-Kroll-Hess (DKH) or zeroth-order regular approximation (ZORA) methods. A breakdown approach has been adopted where the calculations on several model complexes of have been performed. Their wave functions have been analysed thereafter (MO and NBO analysis) in order to gain some insight into the coupling mechanism. The results suggest, unambiguously, that the empty Gd(iii) 5d orbitals have a prominent role on the magnetic coupling. These 5d orbitals gain partial occupancy via Cu(ii) charge transfer as well as from the Gd(iii) 4f orbitals. A competing 4f-3d interaction associated with the symmetry of the complex has also been observed. The general mechanism hence incorporates both contributions and sets forth rather a prevailing mechanism for the 3d-4f coupling. The magneto-structural correlations reveal that there is no unique parameter which the J values are strongly correlated with, but an exponential relation to the J value found for the O-Cu-O-Gd dihedral angle parameter is the most credible correlation.

Thermodynamic study of complexation of thorium with pyridine monocarboxylates by calorimetry and DFT calculations

International Nuclear Information System (INIS)

Rama Mohana Rao, D.; Rawat, Neetika; Sawant, R.M.; Tomar, B.S.; Manna, D.; Ghanty, T.K.

2013-01-01

Stability constants of Th(IV) complexes with pyridine mono-carboxylates, namely, picolinate, nicotinate and isonicotinate have been determined following potentiometric titration of the metal ion and ligand mixtures with NaOH solution of known concentration. These data were used during the analysis of the calorimetric titration data to obtain the enthalpy of complexation reactions. The experimental data have been compared with that obtained from the DFT based theoretical calculations. (author)

Complex of GRAD programs for analytical calculation of radiation defects generation in solids

International Nuclear Information System (INIS)

Suvorov, A.L.; Zabolotnyj, V.T.; Babaev, V.P.

1989-01-01

Complex of programms for analytical calculation of generation of radiation defects (GRAD) in solids, and also of their recombination during cascade area relaxation and postradiation annealing, of mass removing by atomic collisions in volume (mixing) and through the surface (sputtering), of structure - phase state and property changes is suggested. The complex volume is less than 10 KBytes and it may be realized by computer of any type. Satisfactional agreement with more wide range of experimental data in comparison with tradition models is obtained. 27 refs.; 2 figs

General correlation and partial correlation analysis in finding interactions: with Spearman rank correlation and proportion correlation as correlation measures

OpenAIRE

WenJun Zhang; Xin Li

2015-01-01

Between-taxon interactions can be detected by calculating the sampling data of taxon sample type. In present study, Spearman rank correlation and proportion correlation are chosen as the general correlation measures, and their partial correlations are calculated and compared. The results show that for Spearman rank correlation measure, in all predicted candidate direct interactions by partial correlation, about 16.77% (x, 0-45.4%) of them are not successfully detected by Spearman rank correla...

Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions

Directory of Open Access Journals (Sweden)

Wim Buijs

2012-01-01

Full Text Available Quantum chemical calculations showed to be an excellent method to predict the electrochemical window of ionic liquids with reduction-resistant anions. A good correlation between the LUMO energy and the electrochemical window is observed. Surprisingly simple but very fast semiempirical calculations are in full record with density functional theory calculations and are a very attractive tool in the design and optimization of ionic liquids for specific purposes.

Surface complexation modeling calculation of Pb(II) adsorption onto the calcined diatomite

Science.gov (United States)

Ma, Shu-Cui; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia

2015-12-01

Removal of noxious heavy metal ions (e.g. Pb(II)) by surface adsorption of minerals (e.g. diatomite) is an important means in the environmental aqueous pollution control. Thus, it is very essential to understand the surface adsorptive behavior and mechanism. In this work, the Pb(II) apparent surface complexation reaction equilibrium constants on the calcined diatomite and distributions of Pb(II) surface species were investigated through modeling calculations of Pb(II) based on diffuse double layer model (DLM) with three amphoteric sites. Batch experiments were used to study the adsorption of Pb(II) onto the calcined diatomite as a function of pH (3.0-7.0) and different ionic strengths (0.05 and 0.1 mol L-1 NaCl) under ambient atmosphere. Adsorption of Pb(II) can be well described by Freundlich isotherm models. The apparent surface complexation equilibrium constants (log K) were obtained by fitting the batch experimental data using the PEST 13.0 together with PHREEQC 3.1.2 codes and there is good agreement between measured and predicted data. Distribution of Pb(II) surface species on the diatomite calculated by PHREEQC 3.1.2 program indicates that the impurity cations (e.g. Al3+, Fe3+, etc.) in the diatomite play a leading role in the Pb(II) adsorption and dominant formation of complexes and additional electrostatic interaction are the main adsorption mechanism of Pb(II) on the diatomite under weak acidic conditions.

Calculation of coulomb correlation potential in a turbulent non-ideal plasma with reduced degrees of freedom

International Nuclear Information System (INIS)

Dwivedi, C.B.; Bhattacharjee, M.

1998-01-01

A simple but reasonable physical model has been developed to find out the correlation potential in a turbulent non-ideal plasma. It is assumed that the turbulent plasma state comprises of weakly interacting pseudo particles i.e. nonlinear coherent structures like solitons with random distribution in space and time. The calculation is based on the lowest order binary interacting model of the nonlinear normal modes (pseudo particles) of the weakly correlated plasmas. Its implication in the phase transition of the correlated Coulomb gas is discussed. (author)

Complex-scaling of screened Coulomb potentials for resonance calculations utilizing the modified Bessel functions

Science.gov (United States)

Jiao, Li-Guang; Ho, Yew Kam

2014-05-01

The screened Coulomb potential (SCP) has been extensively used in atomic physics, nuclear physics, quantum chemistry and plasma physics. However, an accurate calculation for atomic resonances under SCP is still a challenging task for various methods. Within the complex-scaling computational scheme, we have developed a method utilizing the modified Bessel functions to calculate doubly-excited resonances in two-electron atomic systems with configuration interaction-type basis. To test the validity of our method, we have calculated S- and P-wave resonance states of the helium atom with various screening strengths, and have found good agreement with earlier calculations using different methods. Our present method can be applied to calculate high-lying resonances associated with high excitation thresholds of the He+ ion, and with high-angular-momentum states. The derivation and calculation details of our present investigation together with new results of high-angular-momentum states will be presented at the meeting. Supported by NSC of Taiwan.

Generalized Bloch Theorem for Complex Periodic Potentials - A Powerful Application to Quantum Transport Calculations

International Nuclear Information System (INIS)

Zhang, Xiaoguang; Varga, Kalman; Pantelides, Sokrates T

2007-01-01

Band-theoretic methods with periodically repeated supercells have been a powerful approach for ground-state electronic structure calculations, but have not so far been adapted for quantum transport problems with open boundary conditions. Here we introduce a generalized Bloch theorem for complex periodic potentials and use a transfer-matrix formulation to cast the transmission probability in a scattering problem with open boundary conditions in terms of the complex wave vectors of a periodic system with absorbing layers, allowing a band technique for quantum transport calculations. The accuracy and utility of the method is demonstrated by the model problems of the transmission of an electron over a square barrier and the scattering of a phonon in an inhomogeneous nanowire. Application to the resistance of a twin boundary in nanocrystalline copper yields excellent agreement with recent experimental data

Fragment-based quantum mechanical calculation of protein-protein binding affinities.

Science.gov (United States)

Wang, Yaqian; Liu, Jinfeng; Li, Jinjin; He, Xiao

2018-04-29

The electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method has been successfully utilized for efficient linear-scaling quantum mechanical (QM) calculation of protein energies. In this work, we applied the EE-GMFCC method for calculation of binding affinity of Endonuclease colicin-immunity protein complex. The binding free energy changes between the wild-type and mutants of the complex calculated by EE-GMFCC are in good agreement with experimental results. The correlation coefficient (R) between the predicted binding energy changes and experimental values is 0.906 at the B3LYP/6-31G*-D level, based on the snapshot whose binding affinity is closest to the average result from the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) calculation. The inclusion of the QM effects is important for accurate prediction of protein-protein binding affinities. Moreover, the self-consistent calculation of PB solvation energy is required for accurate calculations of protein-protein binding free energies. This study demonstrates that the EE-GMFCC method is capable of providing reliable prediction of relative binding affinities for protein-protein complexes. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

A two-phase pressure drop calculation code based on a new method with a correlation factor obtained from an assessment of existing correlations

International Nuclear Information System (INIS)

Chun, Moon Hyun; Oh, Jae Guen

1989-01-01

Ten methods of the total two-phase pressure drop prediction based on five existing models and correlations have been examined for their accuracy and applicability to pressurized water reactor conditions. These methods were tested against 209 experimental data of local and bulk boiling conditions: Each correlations were evaluated for different ranges of pressure, mass velocity and quality, and best performing models were identified for each data subsets. A computer code entitled 'K-TWOPD' has been developed to calculate the total two phase pressure drop using the best performing existing correlations for a specific property range and a correction factor to compensate for the predicted error of the selected correlations. Assessment of this code shows that the present method fits all the available data within ±11% at a 95% confidence level compared with ± 25% for the existing correlations. (Author)

Universality of correlation functions in random matrix models of QCD

International Nuclear Information System (INIS)

Jackson, A.D.; Sener, M.K.; Verbaarschot, J.J.M.

1997-01-01

We demonstrate the universality of the spectral correlation functions of a QCD inspired random matrix model that consists of a random part having the chiral structure of the QCD Dirac operator and a deterministic part which describes a schematic temperature dependence. We calculate the correlation functions analytically using the technique of Itzykson-Zuber integrals for arbitrary complex supermatrices. An alternative exact calculation for arbitrary matrix size is given for the special case of zero temperature, and we reproduce the well-known Laguerre kernel. At finite temperature, the microscopic limit of the correlation functions are calculated in the saddle-point approximation. The main result of this paper is that the microscopic universality of correlation functions is maintained even though unitary invariance is broken by the addition of a deterministic matrix to the ensemble. (orig.)

Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

Science.gov (United States)

2016-06-03

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited -State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited -State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited -state

Colocalization analysis in fluorescence micrographs: verification of a more accurate calculation of pearson's correlation coefficient.

Science.gov (United States)

Barlow, Andrew L; Macleod, Alasdair; Noppen, Samuel; Sanderson, Jeremy; Guérin, Christopher J

2010-12-01

One of the most routine uses of fluorescence microscopy is colocalization, i.e., the demonstration of a relationship between pairs of biological molecules. Frequently this is presented simplistically by the use of overlays of red and green images, with areas of yellow indicating colocalization of the molecules. Colocalization data are rarely quantified and can be misleading. Our results from both synthetic and biological datasets demonstrate that the generation of Pearson's correlation coefficient between pairs of images can overestimate positive correlation and fail to demonstrate negative correlation. We have demonstrated that the calculation of a thresholded Pearson's correlation coefficient using only intensity values over a determined threshold in both channels produces numerical values that more accurately describe both synthetic datasets and biological examples. Its use will bring clarity and accuracy to colocalization studies using fluorescent microscopy.

Hydrogel-Embedded Model Photocatalytic System Investigated by Raman and IR Spectroscopy Assisted by Density Functional Theory Calculations and Two-Dimensional Correlation Analysis.

Science.gov (United States)

Geitner, Robert; Götz, Stefan; Stach, Robert; Siegmann, Michael; Krebs, Patrick; Zechel, Stefan; Schreyer, Kristin; Winter, Andreas; Hager, Martin D; Schubert, Ulrich S; Gräfe, Stefanie; Dietzek, Benjamin; Mizaikoff, Boris; Schmitt, Michael; Popp, Jürgen

2018-03-15

The presented study reports the synthesis and the vibrational spectroscopic characterization of different matrix-embedded model photocatalysts. The goal of the study is to investigate the interaction of a polymer matrix with photosensitizing dyes and metal complexes for potential future photocatalytic applications. The synthesis focuses on a new rhodamine B derivate and a Pt(II) terpyridine complex, which both contain a polymerizable methacrylate moiety and an acid labile acylhydrazone group. The methacrylate moieties are afterward utilized to synthesize functional model hydrogels mainly consisting of poly(ethylene glycol) methacrylate units. The pH-dependent and temperature-dependent behavior of the hydrogels is investigated by means of Raman and IR spectroscopy assisted by density functional theory calculations and two-dimensional correlation spectroscopy. The spectroscopic results reveal that the Pt(II) terpyridine complex can be released from the polymer matrix by cleaving the C═N bond in an acid environment. The same behavior could not be observed in the case of the rhodamine B dye although it features a comparable C═N bond. The temperature-dependent study shows that the water evaporation has a significant influence neither on the molecular structure of the hydrogel nor on the model photocatalytic moieties.

Effects of Protein-pheromone Complexation on Correlated Chemical Shift Modulations

International Nuclear Information System (INIS)

Perazzolo, Chiara; Wist, Julien; Loth, Karine; Poggi, Luisa; Homans, Steve; Bodenhausen, Geoffrey

2005-01-01

Major urinary protein (MUP) is a pheromone-carrying protein of the lipocalin family. Previous studies by isothermal titration calorimetry (ITC) show that the affinity of MUP for the pheromone 2-methoxy-3-isobutylpyrazine (IBMP) is mainly driven by enthalpy, with a small unfavourable entropic contribution. Entropic terms can be attributed in part to changes in internal motions of the protein upon binding. Slow internal motions can lead to correlated or anti-correlated modulations of the isotropic chemical shifts of carbonyl C' and amide N nuclei. Correlated chemical shift modulations (CSM/CSM) in MUP have been determined by measuring differences of the transverse relaxation rates of zero- and double-quantum coherences ZQC{C'N} and DQC{C'N}, and by accounting for the effects of correlated fluctuations of dipole-dipole couplings (DD/DD) and chemical shift anisotropies (CSA/CSA). The latter can be predicted from tensor parameters of C' and N nuclei that have been determined in earlier work. The effects of complexation on slow time-scale protein dynamics can be determined by comparing the temperature dependence of the relaxation rates of APO-MUP (i.e., without ligand) and HOLO-MUP (i.e., with IBMP as a ligand)

Correlations between the signal complexity of cerebral and cardiac electrical activity: a multiscale entropy analysis.

Directory of Open Access Journals (Sweden)

Pei-Feng Lin

Full Text Available The heart begins to beat before the brain is formed. Whether conventional hierarchical central commands sent by the brain to the heart alone explain all the interplay between these two organs should be reconsidered. Here, we demonstrate correlations between the signal complexity of brain and cardiac activity. Eighty-seven geriatric outpatients with healthy hearts and varied cognitive abilities each provided a 24-hour electrocardiography (ECG and a 19-channel eye-closed routine electroencephalography (EEG. Multiscale entropy (MSE analysis was applied to three epochs (resting-awake state, photic stimulation of fast frequencies (fast-PS, and photic stimulation of slow frequencies (slow-PS of EEG in the 1-58 Hz frequency range, and three RR interval (RRI time series (awake-state, sleep and that concomitant with the EEG for each subject. The low-to-high frequency power (LF/HF ratio of RRI was calculated to represent sympatho-vagal balance. With statistics after Bonferroni corrections, we found that: (a the summed MSE value on coarse scales of the awake RRI (scales 11-20, RRI-MSE-coarse were inversely correlated with the summed MSE value on coarse scales of the resting-awake EEG (scales 6-20, EEG-MSE-coarse at Fp2, C4, T6 and T4; (b the awake RRI-MSE-coarse was inversely correlated with the fast-PS EEG-MSE-coarse at O1, O2 and C4; (c the sleep RRI-MSE-coarse was inversely correlated with the slow-PS EEG-MSE-coarse at Fp2; (d the RRI-MSE-coarse and LF/HF ratio of the awake RRI were correlated positively to each other; (e the EEG-MSE-coarse at F8 was proportional to the cognitive test score; (f the results conform to the cholinergic hypothesis which states that cognitive impairment causes reduction in vagal cardiac modulation; (g fast-PS significantly lowered the EEG-MSE-coarse globally. Whether these heart-brain correlations could be fully explained by the central autonomic network is unknown and needs further exploration.

Adaptation of GRS calculation codes for Soviet reactors

International Nuclear Information System (INIS)

Langenbuch, S.; Petri, A.; Steinborn, J.; Stenbok, I.A.; Suslow, A.I.

1994-01-01

The use of ATHLET for incident calculation of WWER has been tested and verified in numerous calculations. Further adaptation may be needed for the WWER 1000 plants. Coupling ATHLET with the 3D nuclear model BIPR-8 for WWER cores clearly improves studies of the influence of neutron kinetics. In the case of FBMK reactors ATHLET calculations show that typical incidents in the complex RMBK reactors can be calculated even though verification still has to be worked on. Results of the 3D-core model QUABOX/CUBBOX-HYCA show good correlation of calculated and measured values in reactor plants. Calculations carried out to date were used to check essential parameters influencing RBMK core behaviour especially dependence of effective voidre activity on the number of control rods. (orig./HP) [de

Simple nonempirical calculations of the zero-field splitting in transition metal systems: I. The Ni(II)-water complexes

International Nuclear Information System (INIS)

Ribbing, C.; Odelius, M.; Laaksonen, A.; Kowalewski, J.; Roos, B.

1990-01-01

A simple nonempirical scheme is presented for calculating the splittings of ground state multiplets (the zero-field splitting) is transition metal complexes. The method employs single reference, single excitation CI calculations based on open-shell RHF. The spin-orbit coupling is described using an effective one-electron, one-center operators. The method is applied to the triplet state Ni(II) complexes with one to six water molecules. the validity of the second-order perturbation theory approach and of the spin-Hamiltonian formalism is found to be limited to slightly distorted octahedral systems. Generally, small changes in the geometries of the complexes are found to cause substantial variations of the splitting pattern

Auto-correlation based intelligent technique for complex waveform presentation and measurement

International Nuclear Information System (INIS)

Rana, K P S; Singh, R; Sayann, K S

2009-01-01

Waveform acquisition and presentation forms the heart of many measurement systems. Particularly, data acquisition and presentation of repeating complex signals like sine sweep and frequency-modulated signals introduces the challenge of waveform time period estimation and live waveform presentation. This paper presents an intelligent technique, for waveform period estimation of both the complex and simple waveforms, based on the normalized auto-correlation method. The proposed technique is demonstrated using LabVIEW based intensive simulations on several simple and complex waveforms. Implementation of the technique is successfully demonstrated using LabVIEW based virtual instrumentation. Sine sweep vibration waveforms are successfully presented and measured for electrodynamic shaker system generated vibrations. The proposed method is also suitable for digital storage oscilloscope (DSO) triggering, for complex signals acquisition and presentation. This intelligence can be embodied into the DSO, making it an intelligent measurement system, catering wide varieties of the waveforms. The proposed technique, simulation results, robustness study and implementation results are presented in this paper.

Symmetry and structure of carbon-nitrogen complexes in gallium arsenide from infrared spectroscopy and first-principles calculations

Science.gov (United States)

Künneth, Christopher; Kölbl, Simon; Wagner, Hans Edwin; Häublein, Volker; Kersch, Alfred; Alt, Hans Christian

2018-04-01

Molecular-like carbon-nitrogen complexes in GaAs are investigated both experimentally and theoretically. Two characteristic high-frequency stretching modes at 1973 and 2060 cm-1, detected by Fourier transform infrared absorption (FTIR) spectroscopy, appear in carbon- and nitrogen-implanted and annealed layers. From isotopic substitution, it is deduced that the chemical composition of the underlying complexes is CN2 and C2N, respectively. Piezospectroscopic FTIR measurements reveal that both centers have tetragonal symmetry. For density functional theory (DFT) calculations, linear entities are substituted for the As anion, with the axis oriented along the 〈1 0 0 〉 direction, in accordance with the experimentally ascertained symmetry. The DFT calculations support the stability of linear N-C-N and C-C-N complexes in the GaAs host crystal in the charge states ranging from + 3 to -3. The valence bonds of the complexes are analyzed using molecular-like orbitals from DFT. It turns out that internal bonds and bonds to the lattice are essentially independent of the charge state. The calculated vibrational mode frequencies are close to the experimental values and reproduce precisely the isotopic mass splitting from FTIR experiments. Finally, the formation energies show that under thermodynamic equilibrium CN2 is more stable than C2N.

Peak power factor determination of the RA-6 Argentinean Research Reactor using measurement-calculations correlations

International Nuclear Information System (INIS)

Sanchez, F. A.; Blaumann, H.; Lopasso, E.; Longhino, J

2009-01-01

The maximum power of a reactor is limited by the power peaking factor. During the design stage it is calculated with neutronic calculation codes. This is not enough for ensuring its value due to modelling approximations. For the RA-6s low enrichment new core a calculus-measurement correlation method have been applied. Position and magnitude of the maximum power density estimated by calculus are used by this method. For this work 249 cooper-gold alloy (1.55% Au) wires have been distributed along the core using 19 aluminium blades. Their positions have been selected using information given by a 5 groups PUMA reactor model. Wire s activity have been measured with a HPGe detector. Gold activity have been used only for verifying the calculated core spectrum. The measured power peaking factor was 2.48±0.3 (3σ), 15% above the calculated value. About 97% of measured points had less than 20% calculation-measurement difference and about 80% had less than 10%. The power peaking factor determined by this method consolidates also the calculations models. [es

Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L =1

Science.gov (United States)

Bubin, Sergiy; Adamowicz, Ludwik

2008-03-01

In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L =1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy.

Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1.

Science.gov (United States)

Bubin, Sergiy; Adamowicz, Ludwik

2008-03-21

In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L=1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy.

Molecular orbital calculations of the unpaired electron distribution and electric field gradients in divalent paramagnetic Ir complexes

International Nuclear Information System (INIS)

Nogueira, S.R.; Vugman, N.V.; Guenzburger, D.

1988-01-01

Semi-empirical Molecular Orbital calculations were performed for the paramagnetic complex ions [Ir(CN) 5 ] 3- , [Ir(CN) 5 Cl] 4- and [Ir(CN) 4 Cl 2 ] 4- . Energy levels schemes and Mulliken-type populations were obtained. The distribution of the unpaired spin over the atoms in the complexes was derived, and compared to data obtained from Electron Paramagnetic Resonance spectra with the aid of a Ligand Field model. The electric field gradients at the Ir nucleus were calculated and compared to experiment. The results are discussed in terms of the chemical bonds formed by Ir and the ligands. (author) [pt

The correlation of initial radiographic characteristics of distal radius fractures and injuries of the triangular fibrocartilage complex.

Science.gov (United States)

Kasapinova, K; Kamiloski, V

2016-06-01

Our purpose was to determine the correlation of initial radiographic parameters of a distal radius fracture with an injury of the triangular fibrocartilage complex. In a prospective study, 85 patients with surgically treated distal radius fractures were included. Wrist arthroscopy was used to identify and classify triangular fibrocartilage complex lesions. The initial radial length and angulation, dorsal angulation, ulnar variance and distal radioulnar distance were measured. Wrist arthroscopy identified a triangular fibrocartilage complex lesion in 45 patients. Statistical analysis did not identify a correlation with any single radiographic parameter of the distal radius fractures with the associated triangular fibrocartilage complex injuries. The initial radiograph of a distal radius fracture does not predict a triangular fibrocartilage complex injury. III. © The Author(s) 2016.

Neural Correlates of Temporal Complexity and Synchrony during Audiovisual Correspondence Detection.

Science.gov (United States)

Baumann, Oliver; Vromen, Joyce M G; Cheung, Allen; McFadyen, Jessica; Ren, Yudan; Guo, Christine C

2018-01-01

We often perceive real-life objects as multisensory cues through space and time. A key challenge for audiovisual integration is to match neural signals that not only originate from different sensory modalities but also that typically reach the observer at slightly different times. In humans, complex, unpredictable audiovisual streams lead to higher levels of perceptual coherence than predictable, rhythmic streams. In addition, perceptual coherence for complex signals seems less affected by increased asynchrony between visual and auditory modalities than for simple signals. Here, we used functional magnetic resonance imaging to determine the human neural correlates of audiovisual signals with different levels of temporal complexity and synchrony. Our study demonstrated that greater perceptual asynchrony and lower signal complexity impaired performance in an audiovisual coherence-matching task. Differences in asynchrony and complexity were also underpinned by a partially different set of brain regions. In particular, our results suggest that, while regions in the dorsolateral prefrontal cortex (DLPFC) were modulated by differences in memory load due to stimulus asynchrony, areas traditionally thought to be involved in speech production and recognition, such as the inferior frontal and superior temporal cortex, were modulated by the temporal complexity of the audiovisual signals. Our results, therefore, indicate specific processing roles for different subregions of the fronto-temporal cortex during audiovisual coherence detection.

Calculation of seismic response of a flexible rotor by complex modal method, 1

International Nuclear Information System (INIS)

Azuma, Takao; Saito, Shinobu

1984-01-01

In rotary machines, at the time of earthquakes, whether the rotating part and stationary part touch or whether the bearings and seals are damaged or not are problems. In order to examine these problems, it is necessary to analyze the seismic response of a rotary shaft or sometimes a casing system. But the conventional analysis methods are unsatisfactory. Accordingly, in the case of a general shaft system supported with slide bearings and on which gyro effect acts, complex modal method must be used. This calculation method is explained in detail in the book of Lancaster, however, when this method is applied to the seismic response of rotary shafts, the calculation time is considerably different according to the method of final integration. In this study, good results were obtained when the method which did not depend on numerical integration was attempted. The equation of motion and its solution, the displacement vector of a foundation, the verification of the calculation program and the example of calculating the seismic response of two coupled rotor shafts are reported. (Kako, I.)

Effects of Protein-pheromone Complexation on Correlated Chemical Shift Modulations

Energy Technology Data Exchange (ETDEWEB)

Perazzolo, Chiara; Wist, Julien [Ecole Polytechnique Federale de Lausanne, Institut des Sciences et Ingenierie Chimiques (Switzerland); Loth, Karine; Poggi, Luisa [Ecole Normale Superieure, Departement de chimie, associe au CNRS (France); Homans, Steve [University of Leeds, School of Biochemistry and Microbiology (United Kingdom); Bodenhausen, Geoffrey [Ecole Polytechnique Federale de Lausanne, Institut des Sciences et Ingenierie Chimiques (Switzerland)], E-mail: Geoffrey.Bodenhausen@ens.fr

2005-12-15

Major urinary protein (MUP) is a pheromone-carrying protein of the lipocalin family. Previous studies by isothermal titration calorimetry (ITC) show that the affinity of MUP for the pheromone 2-methoxy-3-isobutylpyrazine (IBMP) is mainly driven by enthalpy, with a small unfavourable entropic contribution. Entropic terms can be attributed in part to changes in internal motions of the protein upon binding. Slow internal motions can lead to correlated or anti-correlated modulations of the isotropic chemical shifts of carbonyl C' and amide N nuclei. Correlated chemical shift modulations (CSM/CSM) in MUP have been determined by measuring differences of the transverse relaxation rates of zero- and double-quantum coherences ZQC{l_brace}C'N{r_brace} and DQC{l_brace}C'N{r_brace}, and by accounting for the effects of correlated fluctuations of dipole-dipole couplings (DD/DD) and chemical shift anisotropies (CSA/CSA). The latter can be predicted from tensor parameters of C' and N nuclei that have been determined in earlier work. The effects of complexation on slow time-scale protein dynamics can be determined by comparing the temperature dependence of the relaxation rates of APO-MUP (i.e., without ligand) and HOLO-MUP (i.e., with IBMP as a ligand)

An Adaptive Model for Calculating the Correlation Degree of Multiple Adjacent Signalized Intersections

Directory of Open Access Journals (Sweden)

Linhong Wang

2013-01-01

Full Text Available As an important component of the urban adaptive traffic control system, subarea partition algorithm divides the road network into some small subareas and then determines the optimal signal control mode for each signalized intersection. Correlation model is the core of subarea partition algorithm because it can quantify the correlation degree of adjacent signalized intersections and decides whether these intersections can be grouped into one subarea. In most cases, there are more than two intersections in one subarea. However, current researches only focus on the correlation model for two adjacent intersections. The objective of this study is to develop a model which can calculate the correlation degree of multiple intersections adaptively. The cycle lengths, link lengths, number of intersections, and path flow between upstream and downstream coordinated phases were selected as the contributing factors of the correlation model. Their jointly impacts on the performance of the coordinated control mode relative to the isolated control mode were further studied using numerical experiments. The paper then proposed a correlation index (CI as an alternative to relative performance. The relationship between CI and the four contributing factors was established in order to predict the correlation, which determined whether adjacent intersections could be partitioned into one subarea. A value of 0 was set as the threshold of CI. If CI was larger than 0, multiple intersections could be partitioned into one subarea; otherwise, they should be separated. Finally, case studies were conducted in a real-life signalized network to evaluate the performance of the model. The results show that the CI simulates the relative performance well and could be a reliable index for subarea partition.

Three-dimensional coupled Monte Carlo-discrete ordinates computational scheme for shielding calculations of large and complex nuclear facilities

International Nuclear Information System (INIS)

Chen, Y.; Fischer, U.

2005-01-01

Shielding calculations of advanced nuclear facilities such as accelerator based neutron sources or fusion devices of the tokamak type are complicated due to their complex geometries and their large dimensions, including bulk shields of several meters thickness. While the complexity of the geometry in the shielding calculation can be hardly handled by the discrete ordinates method, the deep penetration of radiation through bulk shields is a severe challenge for the Monte Carlo particle transport technique. This work proposes a dedicated computational scheme for coupled Monte Carlo-Discrete Ordinates transport calculations to handle this kind of shielding problems. The Monte Carlo technique is used to simulate the particle generation and transport in the target region with both complex geometry and reaction physics, and the discrete ordinates method is used to treat the deep penetration problem in the bulk shield. The coupling scheme has been implemented in a program system by loosely integrating the Monte Carlo transport code MCNP, the three-dimensional discrete ordinates code TORT and a newly developed coupling interface program for mapping process. Test calculations were performed with comparison to MCNP solutions. Satisfactory agreements were obtained between these two approaches. The program system has been chosen to treat the complicated shielding problem of the accelerator-based IFMIF neutron source. The successful application demonstrates that coupling scheme with the program system is a useful computational tool for the shielding analysis of complex and large nuclear facilities. (authors)

Quantum-chemical analysis of formation reactions of Со2+ complexes

Directory of Open Access Journals (Sweden)

Viktor F. Vargalyuk

2017-11-01

Full Text Available Based on the analysis of quantum chemical calculations results (GAMESS, density functional theory, B3LYP method as to coordination compounds of Co2+ions with H2O, NH3, OH–, F–, Cl–, Br–, I–, CN–, Ac–, Ak– generally given by [Co(H2O6–nLn]2+nx, it has been demonstrated that within the selected series of ligands, there is no correlation between the amount of energy of monosubstituted cobalt aqua complexes formation(∆Е and pK1,just like between the effective nuclear charge of the central atom (z*Со and pK1. According to the behavior of ∆Е and z*Со,we identified two groups of ligands. The first group (OH–, F–, Ac–, Ak–, CN–, NH3 demonstrates logical ∆Е decrease caused by the growth of z*Со. On the contrary, the second group (Cl–, Br–, I– demonstrates ∆Е increase caused by the growth of z*Со. This phenomenon is explained by the change in electronegativity and polarizability of donor atoms in groups and periods of the periodic table. It is established that linear correlations given by lgK = A + B·z*Со can be actualized only for complexes having ligands with similar donor atoms. Referring to the literature on stepwise complex formation of hydroxide, amine and chloride cobalt complexes in combination with z*Со calculations results, we determined A and B constants of lgK, z*Со-correlations for the atoms of oxygen (30.2, –17.7; nitrogen (125.4, –69.9 and chlorine (–6.3, 5.8. The existence of the detected correlation series enables us to lean on lgK,z*М–dependence parameters for the fixed donor atom and to determine Kn values for various complexes with complex-based ligands using calculations and z*М data. This applies to complexes having central atoms of the same nature as well as simple monodentate ligands. The mentioned approach was used to calculate the stability constants for acrylate cobalt complexes (lgK1 = 1.2 и lgК2 = 4.3, which are not covered in literature.

Local Genetic Correlation Gives Insights into the Shared Genetic Architecture of Complex Traits.

Science.gov (United States)

Shi, Huwenbo; Mancuso, Nicholas; Spendlove, Sarah; Pasaniuc, Bogdan

2017-11-02

Although genetic correlations between complex traits provide valuable insights into epidemiological and etiological studies, a precise quantification of which genomic regions disproportionately contribute to the genome-wide correlation is currently lacking. Here, we introduce ρ-HESS, a technique to quantify the correlation between pairs of traits due to genetic variation at a small region in the genome. Our approach requires GWAS summary data only and makes no distributional assumption on the causal variant effect sizes while accounting for linkage disequilibrium (LD) and overlapping GWAS samples. We analyzed large-scale GWAS summary data across 36 quantitative traits, and identified 25 genomic regions that contribute significantly to the genetic correlation among these traits. Notably, we find 6 genomic regions that contribute to the genetic correlation of 10 pairs of traits that show negligible genome-wide correlation, further showcasing the power of local genetic correlation analyses. Finally, we report the distribution of local genetic correlations across the genome for 55 pairs of traits that show putative causal relationships. Copyright © 2017 American Society of Human Genetics. Published by Elsevier Inc. All rights reserved.

Visualizing complex (hydrological) systems with correlation matrices

Science.gov (United States)

Haas, J. C.

2016-12-01

When trying to understand or visualize the connections of different aspects of a complex system, this often requires deeper understanding to start with, or - in the case of geo data - complicated GIS software. To our knowledge, correlation matrices have rarely been used in hydrology (e.g. Stoll et al., 2011; van Loon and Laaha, 2015), yet they do provide an interesting option for data visualization and analysis. We present a simple, python based way - using a river catchment as an example - to visualize correlations and similarities in an easy and colorful way. We apply existing and easy to use python packages from various disciplines not necessarily linked to the Earth sciences and can thus quickly show how different aquifers work or react, and identify outliers, enabling this system to also be used for quality control of large datasets. Going beyond earlier work, we add a temporal and spatial element, enabling us to visualize how a system reacts to local phenomena such as for example a river, or changes over time, by visualizing the passing of time in an animated movie. References: van Loon, A.F., Laaha, G.: Hydrological drought severity explained by climate and catchment characteristics, Journal of Hydrology 526, 3-14, 2015, Drought processes, modeling, and mitigation Stoll, S., Hendricks Franssen, H. J., Barthel, R., Kinzelbach, W.: What can we learn from long-term groundwater data to improve climate change impact studies?, Hydrology and Earth System Sciences 15(12), 3861-3875, 2011

Medication competency of nurses according to theoretical and drug calculation online exams: A descriptive correlational study.

Science.gov (United States)

Sneck, Sami; Saarnio, Reetta; Isola, Arja; Boigu, Risto

2016-01-01

Medication administration is an important task of registered nurses. According to previous studies, nurses lack theoretical knowledge and drug calculation skills and knowledge-based mistakes do occur in clinical practice. Finnish health care organizations started to develop a systematic verification processes for medication competence at the end of the last decade. No studies have yet been made of nurses' theoretical knowledge and drug calculation skills according to these online exams. The aim of this study was to describe the medication competence of Finnish nurses according to theoretical and drug calculation exams. A descriptive correlation design was adopted. Participants and settings All nurses who participated in the online exam in three Finnish hospitals between 1.1.2009 and 31.05.2014 were selected to the study (n=2479). Quantitative methods like Pearson's chi-squared tests, analysis of variance (ANOVA) with post hoc Tukey tests and Pearson's correlation coefficient were used to test the existence of relationships between dependent and independent variables. The majority of nurses mastered the theoretical knowledge needed in medication administration, but 5% of the nurses struggled with passing the drug calculation exam. Theoretical knowledge and drug calculation skills were better in acute care units than in the other units and younger nurses achieved better results in both exams than their older colleagues. The differences found in this study were statistically significant, but not high. Nevertheless, even the tiniest deficiency in theoretical knowledge and drug calculation skills should be focused on. It is important to identify the nurses who struggle in the exams and to plan targeted educational interventions for supporting them. The next step is to study if verification of medication competence has an effect on patient safety. Copyright © 2015 Elsevier Ltd. All rights reserved.

ACORNS, Covariance and Correlation Matrix Diagonalization

International Nuclear Information System (INIS)

Szondi, E.J.

1990-01-01

1 - Description of program or function: The program allows the user to verify the different types of covariance/correlation matrices used in the activation neutron spectrometry. 2 - Method of solution: The program performs the diagonalization of the input covariance/relative covariance/correlation matrices. The Eigen values are then analyzed to determine the rank of the matrices. If the Eigen vectors of the pertinent correlation matrix have also been calculated, the program can perform a complete factor analysis (generation of the factor matrix and its rotation in Kaiser's 'varimax' sense to select the origin of the correlations). 3 - Restrictions on the complexity of the problem: Matrix size is limited to 60 on PDP and to 100 on IBM PC/AT

Antenna Correlation From Input Parameters for Arbitrary Topologies and Terminations

DEFF Research Database (Denmark)

Alrabadi, Osama; Andersen, Jørgen Bach; Pedersen, Gert Frølund

2012-01-01

The spatial correlation between pairs of antennas in a system comprised of N RF ports is found by extending the N × N scattering matrix to (N + 1)×(N + 1) spatial scattering matrix, where the extra space dimension accounts for the reference port patterns. The lossless property of the spatial...... scattering matrix in a 3D uniform field is employed for expressing the spatial correlation between the port patterns at arbitrary complex terminations merely from the reference scattering parameters and the complex terminations without any far-field calculation....

Quantum chemical calculations and spectroscopic measurements of spectroscopic and thermodynamic properties of given uranyl complexes in aqueous solutions with possible environmental and industrial applications

Directory of Open Access Journals (Sweden)

Višňak Jakub

2016-01-01

Full Text Available A brief introduction into computational methodology and preliminary results for spectroscopic (excitation energies, vibrational frequencies in ground and excited electronic states and thermodynamic (stability constants, standard enthalpies and entropies of complexation reactions properties of some 1:1, 1:2 and 1:3 uranyl sulphato- and selenato- complexes in aqueos solutions will be given. The relativistic effects are included via Effective Core Potential (ECP, electron correlation via (TDDFT/B3LYP (dispersion interaction corrected and solvation is described via explicit inclusion of one hydration sphere beyond the coordinated water molecules. We acknowledge limits of this approximate description – more accurate calculations (ranging from semi-phenomenological two-component spin-orbit coupling up to four-component Dirac-Coulomb-Breit hamiltonian and Molecular Dynamics simulations are in preparation. The computational results are compared with the experimental results from Time-resolved Laser-induced Fluorescence Spectroscopy (TRLFS and UV-VIS spectroscopic studies (including our original experimental research on this topic. In case of the TRLFS and UV-VIS speciation studies, the problem of complex solution spectra decomposition into individual components is ill-conditioned and hints from theoretical chemistry could be very important. Qualitative agreement between our quantum chemical calculations of the spectroscopic properties and experimental data was achieved. Possible applications for geochemical modelling (e.g. safety studies of nuclear waste repositories, modelling of a future mining site and analytical chemical studies (including natural samples are discussed.

Econophysics — complex correlations and trend switchings in financial time series

Science.gov (United States)

Preis, T.

2011-03-01

This article focuses on the analysis of financial time series and their correlations. A method is used for quantifying pattern based correlations of a time series. With this methodology, evidence is found that typical behavioral patterns of financial market participants manifest over short time scales, i.e., that reactions to given price patterns are not entirely random, but that similar price patterns also cause similar reactions. Based on the investigation of the complex correlations in financial time series, the question arises, which properties change when switching from a positive trend to a negative trend. An empirical quantification by rescaling provides the result that new price extrema coincide with a significant increase in transaction volume and a significant decrease in the length of corresponding time intervals between transactions. These findings are independent of the time scale over 9 orders of magnitude, and they exhibit characteristics which one can also find in other complex systems in nature (and in physical systems in particular). These properties are independent of the markets analyzed. Trends that exist only for a few seconds show the same characteristics as trends on time scales of several months. Thus, it is possible to study financial bubbles and their collapses in more detail, because trend switching processes occur with higher frequency on small time scales. In addition, a Monte Carlo based simulation of financial markets is analyzed and extended in order to reproduce empirical features and to gain insight into their causes. These causes include both financial market microstructure and the risk aversion of market participants.

Correlation between detrended fluctuation analysis and the Lempel-Ziv complexity in nonlinear time series analysis

International Nuclear Information System (INIS)

Tang You-Fu; Liu Shu-Lin; Jiang Rui-Hong; Liu Ying-Hui

2013-01-01

We study the correlation between detrended fluctuation analysis (DFA) and the Lempel-Ziv complexity (LZC) in nonlinear time series analysis in this paper. Typical dynamic systems including a logistic map and a Duffing model are investigated. Moreover, the influence of Gaussian random noise on both the DFA and LZC are analyzed. The results show a high correlation between the DFA and LZC, which can quantify the non-stationarity and the nonlinearity of the time series, respectively. With the enhancement of the random component, the exponent a and the normalized complexity index C show increasing trends. In addition, C is found to be more sensitive to the fluctuation in the nonlinear time series than α. Finally, the correlation between the DFA and LZC is applied to the extraction of vibration signals for a reciprocating compressor gas valve, and an effective fault diagnosis result is obtained

Correlation analysis of motor current and chatter vibration in grinding using complex continuous wavelet coherence

International Nuclear Information System (INIS)

Liu, Yao; Wang, Xiufeng; Lin, Jing; Zhao, Wei

2016-01-01

Motor current is an emerging and popular signal which can be used to detect machining chatter with its multiple advantages. To achieve accurate and reliable chatter detection using motor current, it is important to make clear the quantitative relationship between motor current and chatter vibration, which has not yet been studied clearly. In this study, complex continuous wavelet coherence, including cross wavelet transform and wavelet coherence, is applied to the correlation analysis of motor current and chatter vibration in grinding. Experimental results show that complex continuous wavelet coherence performs very well in demonstrating and quantifying the intense correlation between these two signals in frequency, amplitude and phase. When chatter occurs, clear correlations in frequency and amplitude in the chatter frequency band appear and the phase difference of current signal to vibration signal turns from random to stable. The phase lead of the most correlated chatter frequency is the largest. With the further development of chatter, the correlation grows up in intensity and expands to higher order chatter frequency band. The analyzing results confirm that there is a consistent correlation between motor current and vibration signals in the grinding chatter process. However, to achieve accurate and reliable chatter detection using motor current, the frequency response bandwidth of current loop of the feed drive system must be wide enough to response chatter effectively. (paper)

On the computation of molecular surface correlations for protein docking using fourier techniques.

Science.gov (United States)

Sakk, Eric

2007-08-01

The computation of surface correlations using a variety of molecular models has been applied to the unbound protein docking problem. Because of the computational complexity involved in examining all possible molecular orientations, the fast Fourier transform (FFT) (a fast numerical implementation of the discrete Fourier transform (DFT)) is generally applied to minimize the number of calculations. This approach is rooted in the convolution theorem which allows one to inverse transform the product of two DFTs in order to perform the correlation calculation. However, such a DFT calculation results in a cyclic or "circular" correlation which, in general, does not lead to the same result as the linear correlation desired for the docking problem. In this work, we provide computational bounds for constructing molecular models used in the molecular surface correlation problem. The derived bounds are then shown to be consistent with various intuitive guidelines previously reported in the protein docking literature. Finally, these bounds are applied to different molecular models in order to investigate their effect on the correlation calculation.

Copper Complexes of Nicotinic-Aromatic Carboxylic Acids as Superoxide Dismutase Mimetics

Directory of Open Access Journals (Sweden)

Virapong Prachayasittikul

2008-12-01

Full Text Available Nicotinic acid (also known as vitamin B3 is a dietary element essential for physiological and antihyperlipidemic functions. This study reports the synthesis of novel mixed ligand complexes of copper with nicotinic and other select carboxylic acids (phthalic, salicylic and anthranilic acids. The tested copper complexes exhibited superoxide dismutase (SOD mimetic activity and antimicrobial activity against Bacillus subtilis ATCC 6633, with a minimum inhibition concentration of 256 μg/mL. Copper complex of nicotinic-phthalic acids (CuNA/Ph was the most potent with a SOD mimetic activity of IC50 34.42 μM. The SOD activities were observed to correlate well with the theoretical parameters as calculated using density functional theory (DFT at the B3LYP/LANL2DZ level of theory. Interestingly, the SOD activity of the copper complex CuNA/Ph was positively correlated with the electron affinity (EA value. The two quantum chemical parameters, highest occupied molecular orbital (HOMO and lowest unoccupied molecular orbital (LUMO, were shown to be appropriate for understanding the mechanism of the metal complexes as their calculated energies show good correlation with the SOD activity. Moreover, copper complex with the highest SOD activity were shown to possess the lowest HOMO energy. These findings demonstrate a great potential for the development of value-added metallovitamin-based therapeutics.

Graphic system for the analysis of representation of a complex three-dimensional configuration for radiation shield calculation

International Nuclear Information System (INIS)

Berezhkov, A.B.; Gordeeva, E.K.; Mazanov, V.L.; Solov'ev, V.Yu.; Ryabov, A.V.; Khokhlov, V.F.; Shejno, I.N.

1987-01-01

Programs for obtaining phantom images when calculating the radiation shield structure for nuclear-engineering plants, using computer graphics, are developed. Programs are designed to accompany calculational investigations using the SUPER2/RRI3-PICSCH program and ZAMOK-TOMOGRAF program comutering complexes. Design geometry techniques, allowing to present three-dimensional object in the form of two-dimensional perspective projection to the screen plane, are realized in the programs

The Raman and SERS spectra of indigo and indigo-Ag2 complex: DFT calculation and comparison with experiment.

Science.gov (United States)

Ricci, Marilena; Lofrumento, Cristiana; Becucci, Maurizio; Castellucci, Emilio M

2018-01-05

Using time-dependent density functional theory in conjunction with B3LYP functional and LANL2DZ/6-31+g(d,p) basis sets, static and pre-resonance Raman spectra of the indigo-Ag 2 complex have been calculated. Structure optimization, excitation energies and pre-resonance Raman spectra of the indigo molecule have been obtained at the same level of theory. The available experimental Raman spectra at 1064, 785 and 514nm and the SERS spectra at 785 and 514nm have been well reproduced by the calculation. Experimental SERS spectra are confronted with the calculated pre-resonance Raman spectra obtained for the indigo-Ag 2 complex. The Raman activities calculated under the infinite lifetime approximation show a strong dependence upon the proximity to the energy and the oscillator strength of the excitation electronic transition. The comparison of the integrated EFs for indigo and indigo-Ag 2 calculated Raman spectra, gave some hints as to the enhancement mechanisms acting for the different excitation wavelengths. Whereas for excitation at a wavelength corresponding to 785nm, the enhancement mechanism for the Raman spectrum of the metal complex seems the chemical one, the strong increment (ten times) of the integrated EF of the Raman spectra of the complex in the case of 514nm excitation, suggests the onset of other enhancement mechanisms. Assuming that intra-cluster transitions with high oscillator strength can be thought of as to mimic surface plasmons excitations, we suggest the onset of the electromagnetic mechanisms (EM) as the origin of the Raman spectrum enhancement. Nevertheless, other enhancement effects cannot be ruled out, as a new molecular transition gains strength in the proximity of the excitation wavelength, as a consequence of the symmetry lowering of the molecule in the complex. A large variation across vibrational modes, by a factor of at least 10 4 , was found for the EFs. This large variation in the EFs can indicate that B-term Herzberg-Teller scattering

Orbital energies and structural non-rigidity of complex hydrides according to data on ab initio calculations

Energy Technology Data Exchange (ETDEWEB)

Boldyrev, A I; Sukhanov, L P; Charkin, O P [AN SSSR, Moscow. Inst. Novykh Khimicheskikh Problem

1982-01-01

In approximation by the Hartree-Fock-Routine method using several Gauss type bases ionization potentials of complex hydrides LiBeH/sub 3/, NaBeH/sub 3/, LiMgH/sub 3/, LiBH/sub 4/, NaBH/sub 4/ and LiAlH/sub 4/ have been calculated. A problem of the show of structural non-rigidity of complex molecules L(MX/sub 4/) with tetrahedral anions (MX/sub 4/)/sup -/ in photoelectron spectra is considered.

Classification of criticality calculations with correlation coefficient method and its application to OECD/NEA burnup credit benchmarks phase III-A and II-A

International Nuclear Information System (INIS)

Okuno, Hiroshi

2003-01-01

A method for classifying benchmark results of criticality calculations according to similarity was proposed in this paper. After formulation of the method utilizing correlation coefficients, it was applied to burnup credit criticality benchmarks Phase III-A and II-A, which were conducted by the Expert Group on Burnup Credit Criticality Safety under auspices of the Nuclear Energy Agency of the Organisation for Economic Cooperation and Development (OECD/NEA). Phase III-A benchmark was a series of criticality calculations for irradiated Boiling Water Reactor (BWR) fuel assemblies, whereas Phase II-A benchmark was a suite of criticality calculations for irradiated Pressurized Water Reactor (PWR) fuel pins. These benchmark problems and their results were summarized. The correlation coefficients were calculated and sets of benchmark calculation results were classified according to the criterion that the values of the correlation coefficients were no less than 0.15 for Phase III-A and 0.10 for Phase II-A benchmarks. When a couple of benchmark calculation results belonged to the same group, one calculation result was found predictable from the other. An example was shown for each of the Benchmarks. While the evaluated nuclear data seemed the main factor for the classification, further investigations were required for finding other factors. (author)

Time dependence, complex scaling, and the calculation of resonances in many-electron systems

International Nuclear Information System (INIS)

Nicolaides, C.A.; Beck, D.R.

1978-01-01

The theory deals with certain aspects of the formal properties of atomic and molecular highly excited nonstationary states and the problem of calculating their wave functions, energies, and widths. The conceptual framework is a decay theory based on the consistent definition and calculation of the t = 0 localized state, vertical bar psi 0 >. Given this framework, the following topics are treated: The variational calculation of psi 0 and E 0 using a previously published theory that generalized the projection operator approach to many-electron systems. The exact definition of the resonance energy. The possibility of bound states in the continuum. The relation of psi 0 to the resonance (Gamow) function psi and of the Hamiltonian to the rotated Hamiltonian H(theta) based on the notion of perturbation of boundary conditions in the asymptotic region. The variational calculation of real and complex energies employing matrix elements of H and H 2 with square-integrable and resonance functions. The mathematical structure of the time evolution of vertical bar psi 0 > and the possibility of observing nonexponential decays in certain autoionizing states that are very close to the ionization threshold. A many-body theory of atomic and molecular resonances that employs the coordinate rotation method. 107 references

The bridge crane mechanism shaft reliability calculating in case of the fatigue fracture parameters correlation

Directory of Open Access Journals (Sweden)

Krutitskiy M.N.

2016-03-01

Full Text Available The method of statistical tests examines the impact of the correlation of the parameters of fatigue-such as the durability of the shaft mechanism of an overhead traveling crane for General use is under consideration in this article. It is be-lieved that the normal and shear stresses together affect the overall durability of the shaft. There may be a correlation between endurance limits and coefficients of block similarity of loading. To calculate resource used corrected linear theory of fatigue damage accumulation. Parameters on the reliability are computed after building the function, the reli-ability function directly or through private functions the reliability function for each type of stress.

X/Qs and unit dose calculations for Central Waste Complex interim safety basis effort

International Nuclear Information System (INIS)

Huang, C.H.

1996-01-01

The objective for this problem is to calculate the ground-level release dispersion factors (X/Q) and unit doses for onsite facility and offsite receptors at the site boundary and at Highway 240 for plume meander, building wake effect, plume rise, and the combined effect. The release location is at Central Waste Complex Building P4 in the 200 West Area. The onsite facility is located at Building P7. Acute ground level release 99.5 percentile dispersion factors (X/Q) were generated using the GXQ. The unit doses were calculated using the GENII code. The dimensions of Building P4 are 15 m in W x 24 m in L x 6 m in H

Velocity-pressure correlation measurements in complex free shear flows

International Nuclear Information System (INIS)

Naka, Yoshitsugu; Obi, Shinnosuke

2009-01-01

Simultaneous measurements of fluctuating velocity and pressure were performed in various turbulent free shear flows including a turbulent mixing layer and the wing-tip vortex trailing from a NACA0012 half-wing. Two different methods for fluctuating static pressure measurement were considered: a direct method using a miniature Pitot tube and an indirect method where static pressure was calculated from total pressure. The pressure obtained by either of these methods was correlated with the velocity measured by an X-type hot-wire probe. The results from these two techniques agreed with each other in the turbulent mixing layer. In the wing-tip vortex case, however, some discrepancies were found, although overall characteristics of the pressure-related statistics were adequately captured by both methods.

BMN correlators by loop equations

International Nuclear Information System (INIS)

Eynard, Bertrand; Kristjansen, Charlotte

2002-01-01

In the BMN approach to N=4 SYM a large class of correlators of interest are expressible in terms of expectation values of traces of words in a zero-dimensional gaussian complex matrix model. We develop a loop-equation based, analytic strategy for evaluating such expectation values to any order in the genus expansion. We reproduce the expectation values which were needed for the calculation of the one-loop, genus one correction to the anomalous dimension of BMN-operators and which were earlier obtained by combinatorial means. Furthermore, we present the expectation values needed for the calculation of the one-loop, genus two correction. (author)

Correlation of retention of lanthanide and actinide complexes with stability constants and their speciation

Energy Technology Data Exchange (ETDEWEB)

Datta, A.; Sivaraman, N.; Viswanathan, K.S.; Ghosh, Suddhasattwa; Srinivasan, T.G.; Vasudeva Rao, P.R. [Indira Gandhi Centre for Atomic Research, Kalpakkam (India). Chemistry Group

2013-03-01

The present study describes a correlation that is developed from retention of lanthanide and actinide complexes with the stability constant. In these studies, an ion-pairing reagent, camphor-10-sulphonic acid (CSA) was used as the modifier and organic acids such as {alpha}-hydroxy isobutyric acid ({alpha}-HIBA), mandelic acid, lactic acid and tartaric acid were used as complexing reagent for elution. From these studies, a correlation has been established between capacity factor of a metal ion, concentration of ion-pairing reagent and complexing agent with the stability constant of metal complex. Based on these studies, it has been shown that the stability constant of lanthanide and actinide complexes can be estimated using a single lanthanide calibrant. Validation of the method was carried out with the complexing agents such as {alpha}-HIBA and lactic acid. It was also demonstrated that data from a single chromatogram can be used for estimation of stability constant at various ionic strengths. These studies also demonstrated that the method can be applied for estimation of stability constant of actinides with a ligand whose value is not reported yet, e.g., ligands of importance in the lanthanide-actinide separations, chelation therapy etc. The chromatographic separation method is fast and the estimation of stability constant can be done in a very short time, which is a significant advantage especially in dealing with radioactive elements. The stability constant data was used to derive speciation data of plutonium in different oxidation states as well as that of americium with {alpha}-HIBA. The elution behavior of actinides such as Pu and Am from reversed phase chromatographic technique could be explained based on these studies. (orig.)

Time cycle calculation procedure for the special crew during the mining mobile machine complex operation

International Nuclear Information System (INIS)

Shmurygin, V; Lukyanov, V; Maslovsky, A

2015-01-01

The relevance of the research is specified by the necessity to optimize the delft mobile tunneling equipment operation. Target of the research is tunneling time cycle justification for the special crew during the mining mobile machine complex operation. Methods of the research included the consideration of operation organization schemes in the drifting face and effective use of the mobile equipment during mine exploratory working operations. Time cycle calculation procedures for major processes have been considered. This has been done for the special crew during the mobile machine complex operations for several working faces and various organization schemes

DFT calculations of the structures and vibrational spectra of the [Fe(bpy)3]2+ and [Ru(bpy)3]2+ complexes

International Nuclear Information System (INIS)

Alexander, Bruce D.; Dines, Trevor J.; Longhurst, Rayne W.

2008-01-01

Structures of the [M(bpy) 3 ] 2+ complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy) 3 ] 2+ which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the 1 E MLCT excited state

DFT calculations of the structures and vibrational spectra of the [Fe(bpy) 3] 2+ and [Ru(bpy) 3] 2+ complexes

Science.gov (United States)

Alexander, Bruce D.; Dines, Trevor J.; Longhurst, Rayne W.

2008-09-01

Structures of the [M(bpy) 3] 2+ complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy) 3] 2+ which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the 1E MLCT excited state.

Correlation between carboxylesterase alleles and insecticide resistance in Culex pipiens complex from China

Directory of Open Access Journals (Sweden)

Liu Yangyang

2011-12-01

Full Text Available Abstract Background In China, large amounts of chemical insecticides are applied in fields or indoors every year, directly or indirectly bringing selection pressure on vector mosquitoes. Culex pipiens complex has evolved to be resistant to all types of chemical insecticides, especially organophosphates, through carboxylesterases. Six resistant carboxylesterase alleles (Ester were recorded previously and sometimes co-existed in one field population, representing a complex situation for the evolution of Ester genes. Results In order to explore the evolutionary scenario, we analyzed the data from an historical record in 2003 and a recent investigation on five Culex pipiens pallens populations sampled from north China in 2010. Insecticide bioassays showed that these five populations had high resistance to pyrethroids, medium resistance to organophosphates, and low resistance to carbamates. Six types of Ester alleles, EsterB1, Ester2, Ester8, Ester9, EsterB10, and Ester11 were identified, and the overall pattern of their frequencies in geographic distribution was consistent with the report seven years prior to this study. Statistical correlation analysis indicated that Ester8 and Ester9 positively correlated with resistance to four insecticides, and EsterB10 to one insecticide. The occurrences of these three alleles were positively correlated, while the occurrence of EsterB1 was negatively correlated with Ester8, indicating an allelic competition. Conclusion Our analysis suggests that one insecticide can select multiple Ester alleles and one Ester allele can work on multiple insecticides. The evolutionary scenario of carboxylesterases under insecticide selection is possibly "one to many".

Noise-immune complex correlation for optical coherence angiography based on standard and Jones matrix optical coherence tomography.

Science.gov (United States)

Makita, Shuichi; Kurokawa, Kazuhiro; Hong, Young-Joo; Miura, Masahiro; Yasuno, Yoshiaki

2016-04-01

This paper describes a complex correlation mapping algorithm for optical coherence angiography (cmOCA). The proposed algorithm avoids the signal-to-noise ratio dependence and exhibits low noise in vasculature imaging. The complex correlation coefficient of the signals, rather than that of the measured data are estimated, and two-step averaging is introduced. Algorithms of motion artifact removal based on non perfusing tissue detection using correlation are developed. The algorithms are implemented with Jones-matrix OCT. Simultaneous imaging of pigmented tissue and vasculature is also achieved using degree of polarization uniformity imaging with cmOCA. An application of cmOCA to in vivo posterior human eyes is presented to demonstrate that high-contrast images of patients' eyes can be obtained.

Noise-immune complex correlation for optical coherence angiography based on standard and Jones matrix optical coherence tomography

Science.gov (United States)

Makita, Shuichi; Kurokawa, Kazuhiro; Hong, Young-Joo; Miura, Masahiro; Yasuno, Yoshiaki

2016-01-01

This paper describes a complex correlation mapping algorithm for optical coherence angiography (cmOCA). The proposed algorithm avoids the signal-to-noise ratio dependence and exhibits low noise in vasculature imaging. The complex correlation coefficient of the signals, rather than that of the measured data are estimated, and two-step averaging is introduced. Algorithms of motion artifact removal based on non perfusing tissue detection using correlation are developed. The algorithms are implemented with Jones-matrix OCT. Simultaneous imaging of pigmented tissue and vasculature is also achieved using degree of polarization uniformity imaging with cmOCA. An application of cmOCA to in vivo posterior human eyes is presented to demonstrate that high-contrast images of patients’ eyes can be obtained. PMID:27446673

Quadrature Errors and DC Offsets Calibration of Analog Complex Cross-Correlator for Interferometric Passive Millimeter-Wave Imaging Applications

Directory of Open Access Journals (Sweden)

Chao Wang

2018-02-01

Full Text Available The design and calibration of the cross-correlator are crucial issues for interferometric imaging systems. In this paper, an analog complex cross-correlator with output DC offsets and amplitudes calibration capability is proposed for interferometric passive millimeter-wave security sensing applications. By employing digital potentiometers in the low frequency amplification circuits of the correlator, the outputs characteristics of the correlator could be digitally controlled. A measurement system and a corresponding calibration scheme were developed in order to eliminate the output DC offsets and the quadrature amplitude error between the in-phase and the quadrature correlating subunits of the complex correlator. By using vector modulators to provide phase controllable correlated noise signals, the measurement system was capable of obtaining the output correlation circle of the correlator. When injected with −18 dBm correlated noise signals, the calibrated quadrature amplitude error was 0.041 dB and the calibrated DC offsets were under 26 mV, which was only 7.1% of the uncalibrated value. Furthermore, we also described a quadrature errors calibration algorithm in order to estimate the quadrature phase error and in order to improve the output phase accuracy of the correlator. After applying this calibration, we were able to reduce the output phase error of the correlator to 0.3°.

Improved motion contrast and processing efficiency in OCT angiography using complex-correlation algorithm

International Nuclear Information System (INIS)

Guo, Li; Li, Pei; Pan, Cong; Cheng, Yuxuan; Ding, Zhihua; Li, Peng; Liao, Rujia; Hu, Weiwei; Chen, Zhong

2016-01-01

The complex-based OCT angiography (Angio-OCT) offers high motion contrast by combining both the intensity and phase information. However, due to involuntary bulk tissue motions, complex-valued OCT raw data are processed sequentially with different algorithms for correcting bulk image shifts (BISs), compensating global phase fluctuations (GPFs) and extracting flow signals. Such a complicated procedure results in massive computational load. To mitigate such a problem, in this work, we present an inter-frame complex-correlation (CC) algorithm. The CC algorithm is suitable for parallel processing of both flow signal extraction and BIS correction, and it does not need GPF compensation. This method provides high processing efficiency and shows superiority in motion contrast. The feasibility and performance of the proposed CC algorithm is demonstrated using both flow phantom and live animal experiments. (paper)

Approximate self-consistent potentials for density-functional-theory exchange-correlation functionals

International Nuclear Information System (INIS)

Cafiero, Mauricio; Gonzalez, Carlos

2005-01-01

We show that potentials for exchange-correlation functionals within the Kohn-Sham density-functional-theory framework may be written as potentials for simpler functionals multiplied by a factor close to unity, and in a self-consistent field calculation, these effective potentials find the correct self-consistent solutions. This simple theory is demonstrated with self-consistent exchange-only calculations of the atomization energies of some small molecules using the Perdew-Kurth-Zupan-Blaha (PKZB) meta-generalized-gradient-approximation (meta-GGA) exchange functional. The atomization energies obtained with our method agree with or surpass previous meta-GGA calculations performed in a non-self-consistent manner. The results of this work suggest the utility of this simple theory to approximate exchange-correlation potentials corresponding to energy functionals too complicated to generate closed forms for their potentials. We hope that this method will encourage the development of complex functionals which have correct boundary conditions and are free of self-interaction errors without the worry that the functionals are too complex to differentiate to obtain potentials

Computer program for calculation of complex chemical equilibrium compositions and applications. Part 1: Analysis

Science.gov (United States)

Gordon, Sanford; Mcbride, Bonnie J.

1994-01-01

This report presents the latest in a number of versions of chemical equilibrium and applications programs developed at the NASA Lewis Research Center over more than 40 years. These programs have changed over the years to include additional features and improved calculation techniques and to take advantage of constantly improving computer capabilities. The minimization-of-free-energy approach to chemical equilibrium calculations has been used in all versions of the program since 1967. The two principal purposes of this report are presented in two parts. The first purpose, which is accomplished here in part 1, is to present in detail a number of topics of general interest in complex equilibrium calculations. These topics include mathematical analyses and techniques for obtaining chemical equilibrium; formulas for obtaining thermodynamic and transport mixture properties and thermodynamic derivatives; criteria for inclusion of condensed phases; calculations at a triple point; inclusion of ionized species; and various applications, such as constant-pressure or constant-volume combustion, rocket performance based on either a finite- or infinite-chamber-area model, shock wave calculations, and Chapman-Jouguet detonations. The second purpose of this report, to facilitate the use of the computer code, is accomplished in part 2, entitled 'Users Manual and Program Description'. Various aspects of the computer code are discussed, and a number of examples are given to illustrate its versatility.

The solution of a chiral random matrix model with complex eigenvalues

International Nuclear Information System (INIS)

Akemann, G

2003-01-01

We describe in detail the solution of the extension of the chiral Gaussian unitary ensemble (chGUE) into the complex plane. The correlation functions of the model are first calculated for a finite number of N complex eigenvalues, where we exploit the existence of orthogonal Laguerre polynomials in the complex plane. When taking the large-N limit we derive new correlation functions in the case of weak and strong non-Hermiticity, thus describing the transition from the chGUE to a generalized Ginibre ensemble. We briefly discuss applications to the Dirac operator eigenvalue spectrum in quantum chromodynamics with non-vanishing chemical potential. This is an extended version of hep-th/0204068

A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes

International Nuclear Information System (INIS)

Honzicek, Jan; Vinklarek, Jaromir; Nachtigall, Petr

2004-01-01

Suitability of various exchange-correlation functionals for calculations of HFC tensors was investigated. It was found that A iso calculated with B3PW91 functional correlates fairly well with experimental A iso for broad range of vanadocene compounds. Simple scaling of calculated A iso was proposed. A good correspondence between experimental HFC tensors and those calculated at DFT optimised geometries was found. It is shown that structure of vanadocene complex can be assigned based on the comparison of experimental and theoretical HFC tensors and several examples are presented. The exchange functionals with large mixing of exact exchange (BHPB86) give A iso with an error that depends on the extent of spin-contamination of the wavefunction

Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2- Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations.

Science.gov (United States)

Suturina, Elizaveta A; Nehrkorn, Joscha; Zadrozny, Joseph M; Liu, Junjie; Atanasov, Mihail; Weyhermüller, Thomas; Maganas, Dimitrios; Hill, Stephen; Schnegg, Alexander; Bill, Eckhard; Long, Jeffrey R; Neese, Frank

2017-03-06

The magnetic properties of pseudotetrahedral Co(II) complexes spawned intense interest after (PPh 4 ) 2 [Co(SPh) 4 ] was shown to be the first mononuclear transition-metal complex displaying slow relaxation of the magnetization in the absence of a direct current magnetic field. However, there are differing reports on its fundamental magnetic spin Hamiltonian (SH) parameters, which arise from inherent experimental challenges in detecting large zero-field splittings. There are also remarkable changes in the SH parameters of [Co(SPh) 4 ] 2- upon structural variations, depending on the counterion and crystallization conditions. In this work, four complementary experimental techniques are utilized to unambiguously determine the SH parameters for two different salts of [Co(SPh) 4 ] 2- : (PPh 4 ) 2 [Co(SPh) 4 ] (1) and (NEt 4 ) 2 [Co(SPh) 4 ] (2). The characterization methods employed include multifield SQUID magnetometry, high-field/high-frequency electron paramagnetic resonance (HF-EPR), variable-field variable-temperature magnetic circular dichroism (VTVH-MCD), and frequency domain Fourier transform THz-EPR (FD-FT THz-EPR). Notably, the paramagnetic Co(II) complex [Co(SPh) 4 ] 2- shows strong axial magnetic anisotropy in 1, with D = -55(1) cm -1 and E/D = 0.00(3), but rhombic anisotropy is seen for 2, with D = +11(1) cm -1 and E/D = 0.18(3). Multireference ab initio CASSCF/NEVPT2 calculations enable interpretation of the remarkable variation of D and its dependence on the electronic structure and geometry.

Study of chemical bonding in the interhalogen complexes based on density functional theory

Energy Technology Data Exchange (ETDEWEB)

Poleshchuk, O. Kh., E-mail: poleshch@tspu.edu.ru [National Research Tomsk Polytechnic University (Russian Federation); Fateev, A. V.; Yarkova, A. G. [Tomsk State Pedagogical University (Russian Federation); Ermakhanov, M. N.; Saidakhmetov, P. A. [M. Auezov South Kazakhstan State University (Kazakhstan)

2016-12-15

The density functional theory analysis was used for a number XYL complexes (XY is a dihalogen molecule and L is a Lewis base), formed between molecules I{sub 2}, ICl, IBr and pyridine. The calculated geometrical parameters, IR spectra and nuclear quadrupole interaction constants of iodine are consistent with the data of microwave spectroscopy and nuclear quadrupole resonance. The good correlation between the experimental and calculated binding energies of the inner electrons of iodine, chlorine and nitrogen atoms were found with the calculation using both Gaussian and Slater functions. The comparison of experimental and calculated changes in the electron density on the atoms upon complex formation suggested the choice of scheme for calculating the effective charge on the atoms, which allow us to interpret the experimental spectra. It is shown that the use of both calculated schemes allows us to predict the enthalpy of complex formation in close agreement with the experimental values. The energy analysis shows that in the complexes the electrostatic binding energy dominates that of covalent binding.

[Mo2(CN)11]:5- A detailed description of ligand-field spectra and magnetic properties by first-principles calculations.

Science.gov (United States)

Hendrickx, Marc F A; Clima, S; Chibotaru, L F; Ceulemans, A

2005-10-06

An ab initio multiconfigurational approach has been used to calculate the ligand-field spectrum and magnetic properties of the title cyano-bridged dinuclear molybdenum complex. The rather large magnetic coupling parameter J for a single cyano bridge, as derived experimentally for this complex by susceptibility measurements, is confirmed to a high degree of accuracy by our CASPT2 calculations. Its electronic structure is rationalized in terms of spin-spin coupling between the two constituent hexacyano-monomolybdate complexes. An in-depth analysis on the basis of Anderson's kinetic exchange theory provides a qualitative picture of the calculated CASSCF antiferromagnetic ground-state eigenvector in the Mo dimer. Dynamic electron correlations as incorporated into our first-principles calculations by means of the CASPT2 method are essential to obtain quantitative agreement between theory and experiment.

Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

NARCIS (Netherlands)

Filatov, M; Cremer, D

2005-01-01

It is demonstrated that the LYP correlation functional is not suited to be used for the calculation of electron spin resonance hyperfine structure (HFS) constants, nuclear magnetic resonance spin-spin coupling constants, magnetic, shieldings and other properties that require a balanced account of

Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

Energy Technology Data Exchange (ETDEWEB)

Sorella, S., E-mail: sorella@sissa.it [International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste (Italy); Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr [Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Mazzola, G., E-mail: gmazzola@phys.ethz.ch [Theoretische Physik, ETH Zurich, 8093 Zurich (Switzerland); Casula, M., E-mail: michele.casula@impmc.upmc.fr [CNRS and Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

2015-12-28

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.

Structural and Thermodynamic Analysis of the First Mononuclear Aqueous Aluminum Citrate Complex Using DFT Calculations.

Science.gov (United States)

de Noronha, Antonio Luiz Oliveira; Guimarães, Luciana; Duarte, Hélio Anderson

2007-05-01

Structural and thermodynamic properties of the mononuclear Al/citrate complexes have been theoretically investigated aiming to understand the coordination mechanism at an atomic level. GGA-DFT/PCM calculations have been performed for the different conformations and tautomers arising from the Al(3+) and citric acid (H3L) interaction in aqueous solution. The Gibbs reaction energies were estimated based on the reaction of the trigonal planar Al(OH)3 and H3L to form different Al-citrate complexes. The estimated Gibbs free reaction energies for the [AlL], [AlHL](+), and [Al(OH)L](-) species are in good agreement with the experimental values. In these species, the Al(3+) center is coordinated by two carboxylic and the tertiary hydroxyl groups of the citrate. Conversely to what has been proposed based on the experiments, the present theoretical calculations indicate that the citric acid hydroxyl group remains protonated upon the coordination of Al(3+). In fact, our model turns out to be more consistent with the relative pKa values of citrate protonation groups and with the hydrolysis constant of the H2O bound to Al(3+) leading to better agreement with the available experimental data.

Ornament Complexity Is Correlated with Sexual Selection: (A Comment on Raia et al., "Cope's Rule and the Universal Scaling Law of Ornament Complexity").

Science.gov (United States)

Holman, Luke; Bro-Jørgensen, Jakob

2016-08-01

Raia et al. propose that the evolution of the shape and complexity of animal ornaments (e.g., deer antlers) can be explained by interspecific variation in body size and is not influenced by sexual selection. They claim to show that ornament complexity is related to body size by an 0.25-power law and argue that this finding precludes a role for sexual selection in the evolution of ornament complexity. However, their study does not test alternative hypotheses and mismeasures antler shape allometry by omitting much of the published data. We show that an index of sexual selection (sexual size dimorphism) is positively correlated with size-corrected antler complexity and that the allometric slope of complexity is substantially greater than 0.25, contra Raia et al. We conclude that sexual selection and physical constraints both affect the evolution of antler shape.

Complex of programs for calculating radiation fields outside plane protecting shields, bombarded by high-energy nucleons

International Nuclear Information System (INIS)

Gel'fand, E.K.; Man'ko, B.V.; Serov, A.Ya.; Sychev, B.S.

1979-01-01

A complex of programs for modelling various radiation situations at high energy proton accelerators is considered. The programs are divided into there main groups according to their purposes. The first group includes programs for preparing constants describing the processes of different particle interaction with a substanc The second group of programs calculates the complete function of particle distribution arising in shields under irradiation by high energy nucleons. Concrete radiation situations arising at high energy proton accelerators are calculated by means of the programs of the third group. A list of programs as well as their short characteristic are given

Calculation procedure of temperature carditions of building-up and high frequency current brazing of articles of complex shape

International Nuclear Information System (INIS)

Ivnitskij, B.Ya.

1984-01-01

A technique of calculating the temperature regime of building-up and high frequency current brazing of articles of complex shape is suggested. The technique consists in division of complex detail into several simple components. Heat balances equation is compiled for each of them taking into account the heat exchange with other elements. It is possible to determine optimum regimes for heating and cooling rather efficiently using a computer

SNPexp - A web tool for calculating and visualizing correlation between HapMap genotypes and gene expression levels

Directory of Open Access Journals (Sweden)

Franke Andre

2010-12-01

Full Text Available Abstract Background Expression levels for 47294 transcripts in lymphoblastoid cell lines from all 270 HapMap phase II individuals, and genotypes (both HapMap phase II and III of 3.96 million single nucleotide polymorphisms (SNPs in the same individuals are publicly available. We aimed to generate a user-friendly web based tool for visualization of the correlation between SNP genotypes within a specified genomic region and a gene of interest, which is also well-known as an expression quantitative trait locus (eQTL analysis. Results SNPexp is implemented as a server-side script, and publicly available on this website: http://tinyurl.com/snpexp. Correlation between genotype and transcript expression levels are calculated by performing linear regression and the Wald test as implemented in PLINK and visualized using the UCSC Genome Browser. Validation of SNPexp using previously published eQTLs yielded comparable results. Conclusions SNPexp provides a convenient and platform-independent way to calculate and visualize the correlation between HapMap genotypes within a specified genetic region anywhere in the genome and gene expression levels. This allows for investigation of both cis and trans effects. The web interface and utilization of publicly available and widely used software resources makes it an attractive supplement to more advanced bioinformatic tools. For the advanced user the program can be used on a local computer on custom datasets.

Correlation in chicken between the marker LEI0258 alleles and Major Histocompatibility Complex sequences

DEFF Research Database (Denmark)

Chazara, Olympe; Juul-Madsen, Helle Risdahl; Chang, Chi-Seng

Background The LEI0258 marker is located within the B region of the chicken Major Histocompatibility Complex (MHC), and is surprisingly well associated with serology. Therefore, the correlation between the LEI0258 alleles and the MHC class I and the class II alleles at the level of sequences is w...

Accurate orbital-dependent correlation and exchange-correlation potentials from non-iterative ab initio dft calculations

Science.gov (United States)

Grabowski, Ireneusz; Lotrich, Victor

2005-08-01

A new approximate non-iterative procedure to obtain accurate correlation and exchange-correlation potentials of Kohn-Sham (KS) density functional theory (DFT) is presented. By carrying out only one step of the correlated optimized effective potential (OEP) iterations following the standard iterative exchange-only OEP, one can recover accurate correlation potentials corresponding to the orbital-dependent second-order many-body perturbation theory [MBPT(2)] energy functional that are hardly discernible from those obtained by the more expensive, fully iterative procedure. This new 'one-step' OEP-MBPT(2) algorithm reflects the non-iterative, perturbative algorithm of standard, canonical MBPT(2) of ab initio wave function theory, while it allows the correlation potentials to readjust and include the majority of the MBPT(2) correlation effect. It is also flexible in the treatment of exchange and the Hartree-Fock orbitals may be used in lieu of the exchange-only OEP orbitals, when the correlation or exchange-correlation potential is of interest.

The neural correlates of emotional prosody comprehension: disentangling simple from complex emotion.

Directory of Open Access Journals (Sweden)

Lucy Alba-Ferrara

Full Text Available BACKGROUND: Emotional prosody comprehension (EPC, the ability to interpret another person's feelings by listening to their tone of voice, is crucial for effective social communication. Previous studies assessing the neural correlates of EPC have found inconsistent results, particularly regarding the involvement of the medial prefrontal cortex (mPFC. It remained unclear whether the involvement of the mPFC is linked to an increased demand in socio-cognitive components of EPC such as mental state attribution and if basic perceptual processing of EPC can be performed without the contribution of this region. METHODS: fMRI was used to delineate neural activity during the perception of prosodic stimuli conveying simple and complex emotion. Emotional trials in general, as compared to neutral ones, activated a network comprising temporal and lateral frontal brain regions, while complex emotion trials specifically showed an additional involvement of the mPFC, premotor cortex, frontal operculum and left insula. CONCLUSION: These results indicate that the mPFC and premotor areas might be associated, but are not crucial to EPC. However, the mPFC supports socio-cognitive skills necessary to interpret complex emotion such as inferring mental states. Additionally, the premotor cortex involvement may reflect the participation of the mirror neuron system for prosody processing particularly of complex emotion.

Dielectric Response at THz Frequencies of Mg Water Complexes Interacting with O3 Calculated by Density Functional Theory

Science.gov (United States)

2012-10-24

of the atoms in a chemical system , at the maximal peak of the energy surface separating reactants from products . In the transition state every normal...Hada, M. Ehara, K. Toyota , R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda , O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E...calculations of ground state resonance structure associated with water complexes of Mg and the interaction of these complexes with Ozone using DFT. The

Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculations.

Science.gov (United States)

López-Tarifa, P; Liguori, Nicoletta; van den Heuvel, Naudin; Croce, Roberta; Visscher, Lucas

2017-07-19

The light harvesting complex II (LHCII), is a pigment-protein complex responsible for most of the light harvesting in plants. LHCII harvests sunlight and transfers excitation energy to the reaction centre of the photo-system, where the water oxidation process takes place. The energetics of LHCII can be modulated by means of conformational changes allowing a switch from a harvesting to a quenched state. In this state, the excitation energy is no longer transferred but converted into thermal energy to prevent photooxidation. Based on molecular dynamics simulations at the microsecond time scale, we have recently proposed that the switch between different fluorescent states can be probed by correlating shifts in the chromophore-chromophore Coulomb interactions to particular protein movements. However, these findings are based upon calculations in the ideal point dipole approximation (IDA) where the Coulomb couplings are simplified as first order dipole-dipole interactions, also assuming that the chromophore transition dipole moments lay in particular directions of space with constant moduli (FIX-IDA). In this work, we challenge this approximation using the time-dependent density functional theory (TDDFT) combined with the frozen density embedding (FDE) approach. Our aim is to establish up to which limit FIX-IDA can be applied and which chromophore types are better described under this approximation. For that purpose, we use the classical trajectories of solubilised light harvesting complex II (LHCII) we have recently reported [Liguori et al., Sci. Rep., 2015, 5, 15661] and selected three pairs of chromophores containing chlorophyll and carotenoids (Chl and Car): Chla611-Chla612, Chlb606-Chlb607 and Chla612-Lut620. Using the FDE in the Tamm-Dancoff approximation (FDEc-TDA), we show that IDA is accurate enough for predicting Chl-Chl Coulomb couplings. However, the FIX-IDA largely overestimates Chl-Car interactions mainly because the transition dipole for the Cars is not

CNDO/2-SCF and PCILO (MO) calculations on the 1-butene/NA/and (charge-transfer) complex

Energy Technology Data Exchange (ETDEWEB)

Lochmann, R; Meiler, W

1977-01-01

CNDO/2-SCF and PCILO (MO) calculations on the 1-Butene/Na/sup +/ (charge-transfer) complex involving the olefinic m electrons were made in connection with butene adsorption in zeolites, including the effect of the cation on the conformation of the butene in the zeolite cavity. Calculations were made of rotational energy barriers, preferred cation arrangements with respect to the butene molecule, and charge distributions by both methods. Taking into account systematic errors with the two methods, it is concluded that the PCILO method, which predicts a stabilization of the skew over the cis conformation by the cation, gives closer agreement with experiment. Graph, tables, diagrams, and 19 references.

Stability constants of the fluoride complexes of actinides in aqueous solution and their correlation with fundamental properties

International Nuclear Information System (INIS)

Chaudhuri, N.K.; Sawant, R.M.

1997-09-01

Stability constants of the fluoride complexes of the actinides in different oxidation states measured by potentiometric method using fluoride ion selective electrode have been presented. Procedure and precautions required to overcome certain difficulties particular to actinide ions have been discussed. Literature data from various sources have been compiled. In order to have a reasonable comparison the stability constant (β 1 ) values obtained in diverse ionic strength media are converted to thermodynamic stability constant, β 1 0 , using Davies equation (a modification of Debye-Huckel equation). A correlation of the β 1 0 values with the fundamental properties of the actinide ions using various models available in the literature has been attempted. A semiempirical relation recently developed by Brown, Sylva and Ellis (BSE equation) appears to be most suitable. Using the values of ionic radii and best available values of the stability constants of a large number of metal ions from recent compilations a comparative study of the various models or relations available in the literature has been tried. For metal ions in general, the best correlation is obtained with the BSE equation. In an attempt to accommodate the unusual trend in the stability constants of the tetravalent actinides a modification in a parameter of the BSE equation has been proposed. Good agreement between the theoretically calculated and experimentally determined values for actinides in different oxidation states is then obtained in most of the cases. (author)

SU-F-P-64: The Impact of Plan Complexity Parameters On the Plan Quality and Deliverability of Volumetric Modulated Arc Therapy with Canonical Correlation Analysis

Energy Technology Data Exchange (ETDEWEB)

Jin, X; Yi, J; Xie, C [The 1st Affiliated Hospital of Wenzhou Medical University, Wenzhou, Zhejiang (China)

2016-06-15

Purpose: To evaluate the impact of complexity indices on the plan quality and deliverability of volumetric modulated arc therapy (VMAT), and to determine the most significant parameters in the generation of an ideal VMAT plan. Methods: A multi-dimensional exploratory statistical method, canonical correlation analysis (CCA) was adopted to study the correlations between VMAT parameters of complexity, quality and deliverability, as well as their contribution weights with 32 two-arc VMAT nasopharyngeal cancer (NPC) patients and 31 one-arc VMAT prostate cancer patients. Results: The MU per arc (MU/Arc) and MU per control point (MU/CP) of NPC were 337.8±25.2 and 3.7±0.3, respectively, which were significantly lower than those of prostate cancer patients (MU/Arc : 506.9±95.4, MU/CP : 5.6±1.1). The plan complexity indices indicated that two-arc VMAT plans were more complex than one-arc VMAT plans. Plan quality comparison confirmed that one-arc VMAT plans had a high quality than two-arc VMAT plans. CCA results implied that plan complexity parameters were highly correlated with plan quality with the first two canonical correlations of 0.96, 0.88 (both p<0.001) and significantly correlated with deliverability with the first canonical correlation of 0.79 (p<0.001), plan quality and deliverability was also correlated with the first canonical correlation of 0.71 (p=0.02). Complexity parameters of MU/CP, segment area (SA) per CP, percent of MU/CP less 3 and planning target volume (PTV) were weighted heavily in correlation with plan quality and deliveability . Similar results obtained from individual NPC and prostate CCA analysis. Conclusion: Relationship between complexity, quality, and deliverability parameters were investigated with CCA. MU, SA related parameters and PTV volume were found to have strong effect on the plan quality and deliverability. The presented correlation among different quantified parameters could be used to improve the plan quality and the efficiency

Efficacy of the semiempirical sparkle model as compared to ECP ab-initio calculations for the prediction of ligand field parameters of europium (III) complexes

International Nuclear Information System (INIS)

Freire, Ricardo O.; Rocha, Gerd B.; Albuquerque, Rodrigo Q.; Simas, Alfredo M.

2005-01-01

The second version of the sparkle model for the calculation of lanthanide complexes (SMLC II) as well as ab-initio calculations (HF/STO-3G and HF/3-21G) have been used to calculate the geometries of a series of europium (III) complexes with different coordination numbers (CN=7, 8 and 9), ligating atoms (O and N) and ligands (mono, bi and polydentate). The so-called ligand field parameters, Bqk's, have been calculated from both SMLC II and ab-initio optimized structures and compared to the ones calculated from crystallographic data. The results show that the SMLC II model represents a significant improvement over the previous version (SMLC) and has given good results when compared to ab-initio methods, which demand a much higher computational effort. Indeed, ab-initio methods take around a hundred times more computing time than SMLC. As such, our results indicate that our sparkle model can be a very useful and a fast tool when applied to the prediction of both ground state geometries and ligand field parameters of europium (III) complexes

Implementation of a complex multi-phase equation of state for cerium and its correlation with experiment

Energy Technology Data Exchange (ETDEWEB)

Cherne, Frank J [Los Alamos National Laboratory; Jensen, Brian J [Los Alamos National Laboratory; Elkin, Vyacheslav M [VNIITF

2009-01-01

The complexity of cerium combined with its interesting material properties makes it a desirable material to examine dynamically. Characteristics such as the softening of the material before the phase change, low pressure solid-solid phase change, predicted low pressure melt boundary, and the solid-solid critical point add complexity to the construction of its equation of state. Currently, we are incorporating a feedback loop between a theoretical understanding of the material and an experimental understanding. Using a model equation of state for cerium we compare calculated wave profiles with experimental wave profiles for a number of front surface impact (cerium impacting a plated window) experiments. Using the calculated release isentrope we predict the temperature of the observed rarefaction shock. These experiments showed that the release state occurs at different magnitudes, thus allowing us to infer where dynamic {gamma} - {alpha} phase boundary is.

Comparison of two methods for calculating the mean vascularization index of ovarian stroma on the basis of spatio-temporal image correlation high-definition flow technology.

Science.gov (United States)

Kudla, Marek J; Kandzia, Tomasz; Alcázar, Juan Luis

2013-11-01

The aim of our study was to determine the agreement between two different methods for calculating the mean vascularization index (VI) of ovarian stroma using spatio-temporal image correlation-high definition flow (STIC-HDF) technology. Stored 4-D STIC-HDF volume data for ovaries of 34 premenopausal women were assessed retrospectively. We calculated the mean VI from the VI values derived for each 3-D volume within the STIC sequence. Then, the examiner subjectively selected the two volumes with the highest and lowest color signals, respectively. We averaged these two values. Agreement between VI measurements was estimated by calculating intra-class correlation coefficients. The intra-class correlation coefficient for the VI was 0.999 (95% confidence interval: 0.999-1.000). The mean time needed to calculate the mean VI using the entire 4-D STIC sequence was significantly longer than the mean time needed to calculate the average value from the volumes with the highest and lowest color signals determined by the operator (p < 0001). We conclude that there is significant agreement between the two methods. Calculating the average VI from the highest and lowest values is less time consuming than calculating the mean VI from the complete STIC sequence. Copyright © 2013 World Federation for Ultrasound in Medicine & Biology. Published by Elsevier Inc. All rights reserved.

Gibbs energies of protonation and complexation of platinum and vanadate metal ions with naringenin and phenolic acids: Theoretical calculations associated with experimental values

International Nuclear Information System (INIS)

Fazary, Ahmed E.; Alshihri, Ayed S.; Alfaifi, Mohammad Y.; Saleh, Kamel A.; Elbehairi, Serag Eldin I.; Fawy, Khaled F.; Abd-Rabboh, Hisham S.M.

2016-01-01

Highlights: • The experimental thermodynamic equilibrium and stability constants of vanadium and platinum complexes involving naringin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid were determined. • The theoretical calculations of the free energy changes associated with the ligand protonation, and metal ion–ligand complex formation equilibria using density function theory calculations, providing a complete picture of the microscopic equilibria of the studied complex systems. - Abstract: The Experimental thermodynamic equilibrium (pK_a values) and stability (log β) constants of vanadium and platinum binary and mixed ligand complexes involving naringenin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid were determined at 310.15 K in 0.16 mol·dm"−"3 KCl aqueous solutions using pH-potentiometric technique and by means of two estimation models (HYPERQUAD 2008 and Bjerrum–Calvin). The theoretical calculations of overall protonation and stability constants of the metal complex species in solution were predicted as the free energy change associated with the ligand protonation, and metal ion–ligand complex formation equilibria (species solvation/de-solvation) using ab initio and density function theory (DFT) calculations. The usage of the experimental potentiometry technique and theoretical predictions provides a complete picture of the microscopic equilibria of the studied systems (vanadium/platinum–naringenin–phenolic acid). Specifically, this theoretically DFT predications would be useful to determine the most real protonation constants of the studied bioligands in which the binding sites changes due to the ligand protonation/deprotonation equilibria. Also, the complexing capacities of vanadium and platinum towards naringenin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid in solutions were evaluated and discussed. From the

Benchmark calculations with correlated molecular wave functions. VI. Second row A2 and first row/second row AB diatomic molecules

International Nuclear Information System (INIS)

Woon, D.E.; Dunning, T.H. Jr.

1994-01-01

Benchmark calculations employing the correlation consistent basis sets of Dunning and co-workers are reported for the following diatomic species: Al 2 , Si 2 , P 2 , S 2 , Cl 2 , SiS, PS, PN, PO, and SO. Internally contracted multireference configuration interaction (CMRCI) calculations (correlating valence electrons only) have been performed for each species. For Cl 2 , P 2 , and PN, calculations have also been carried out using Moller--Plesset perturbation theory (MP2, MP3, MP4) and the singles and doubles coupled-cluster method with and without perturbative triples [CCSD, CCSD(T)]. Spectroscopic constants and dissociation energies are reported for the ground state of each species. In addition, the low-lying excited states of Al 2 and Si 2 have been investigated. Estimated complete basis set (CBS) limits for the dissociation energies, D e , and other spectroscopic constants are obtained from simple exponential extrapolations of the computed quantities. At the CBS limit the root-mean-square (rms) error in D e for the CMRCI calculations, the intrinsic error, on the ten species considered here is 3.9 kcal/mol; for r e the rms intrinsic error is 0.009 A, and for ω e it is 5.1 cm -1

Electronic structure and related properties of ferrocyanide ion calculated by the SCF Xα-scattered wave method

International Nuclear Information System (INIS)

Guenzburger, D.; Maffeo, B.; Siqueira, M.L. de

1975-08-01

The SCF-XαSW method is used to calculate the electronic structure of the ferrocyanide ion. Optical transitions and X-Ray photoelectron emission are obtained from the energy level scheme and compared with experimental results. The charge density in the Fe nucleus is also computed and the result is correlated with isomer shift measurements made on this and other Fe complexes for which theoretical calculations have been performed

Computing Coherence Vectors and Correlation Matrices with Application to Quantum Discord Quantification

Directory of Open Access Journals (Sweden)

Jonas Maziero

2016-01-01

Full Text Available Coherence vectors and correlation matrices are important functions frequently used in physics. The numerical calculation of these functions directly from their definitions, which involves Kronecker products and matrix multiplications, may seem to be a reasonable option. Notwithstanding, as we demonstrate in this paper, some algebraic manipulations before programming can reduce considerably their computational complexity. Besides, we provide Fortran code to generate generalized Gell-Mann matrices and to compute the optimized and unoptimized versions of associated Bloch’s vectors and correlation matrix in the case of bipartite quantum systems. As a code test and application example, we consider the calculation of Hilbert-Schmidt quantum discords.

Study of Complexities in Bouncing Ball Dynamical System

Directory of Open Access Journals (Sweden)

Lal Mohan SAHA

2016-04-01

Full Text Available Evolutionary motions in a bouncing ball system consisting of a ball having a free fall in the Earth’s gravitational field have been studied systematically. Because of nonlinear form of the equations of motion, evolutions show chaos for certain set of parameters for certain initial conditions. Bifurcation diagram has been drawn to study regular and chaotic behavior. Numerical calculations have been performed to calculate Lyapunov exponents, topological entropies and correlation dimension as measures of complexity. Numerical results are shown through interesting graphics.

Microscopic calculations of nuclear structure and nuclear correlations

International Nuclear Information System (INIS)

Wiringa, R.B.

1992-01-01

A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting particles. Using realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, variational Monte Carlo methods are used to calculate nuclear ground-state properties, such as the binding energy, electromagnetic form factors, and momentum distributions. Other properties such as excited states and low-energy reactions are also calculable with these methods

Calculating emittance for Gaussian and Non-Gaussian distributions by the method of correlations for slits

International Nuclear Information System (INIS)

Tan, Cheng-Yang; Fermilab

2006-01-01

One common way for measuring the emittance of an electron beam is with the slits method. The usual approach for analyzing the data is to calculate an emittance that is a subset of the parent emittance. This paper shows an alternative way by using the method of correlations which ties the parameters derived from the beamlets to the actual parameters of the parent emittance. For parent distributions that are Gaussian, this method yields exact results. For non-Gaussian beam distributions, this method yields an effective emittance that can serve as a yardstick for emittance comparisons

Bentonite swelling pressure in strong NaCl solutions. Correlation of model calculations to experimentally determined data

International Nuclear Information System (INIS)

Karnland, O.

1998-01-01

A number of quite different quantitative models concerning swelling pressure in bentonite clay have been proposed. This report discusses a number of models which possibly can be used also for saline conditions. A discrepancy between calculated and measured values was noticed for all models at brine conditions. In general the models predicted a too low swelling pressure compared to what was experimentally found. An osmotic component in the clay/water system is proposed in order to improve the previous conservative use of the thermodynamic model. Calculations of this osmotic component is proposed to be made by use of the clay cation exchange capacity and Donnan equilibrium. Calculations made by this approach showed considerably better correlation to literature laboratory data, compared to calculations made by the previous conservative use of the thermodynamic model. A few verifying laboratory tests were made and are briefly described in the report. The improved model predicts a substantial bentonite swelling pressure also in a saturated sodium chloride solution if the density of the system is sufficiently high. This means in practice that the buffer in a KBS-3 repository will give rise to an acceptable swelling pressure, but that the positive effects of mixing bentonite into a backfill material will be lost if the system is exposed to brines. (orig.)

Monte Carlo method for array criticality calculations

International Nuclear Information System (INIS)

Dickinson, D.; Whitesides, G.E.

1976-01-01

The Monte Carlo method for solving neutron transport problems consists of mathematically tracing paths of individual neutrons collision by collision until they are lost by absorption or leakage. The fate of the neutron after each collision is determined by the probability distribution functions that are formed from the neutron cross-section data. These distributions are sampled statistically to establish the successive steps in the neutron's path. The resulting data, accumulated from following a large number of batches, are analyzed to give estimates of k/sub eff/ and other collision-related quantities. The use of electronic computers to produce the simulated neutron histories, initiated at Los Alamos Scientific Laboratory, made the use of the Monte Carlo method practical for many applications. In analog Monte Carlo simulation, the calculation follows the physical events of neutron scattering, absorption, and leakage. To increase calculational efficiency, modifications such as the use of statistical weights are introduced. The Monte Carlo method permits the use of a three-dimensional geometry description and a detailed cross-section representation. Some of the problems in using the method are the selection of the spatial distribution for the initial batch, the preparation of the geometry description for complex units, and the calculation of error estimates for region-dependent quantities such as fluxes. The Monte Carlo method is especially appropriate for criticality safety calculations since it permits an accurate representation of interacting units of fissile material. Dissimilar units, units of complex shape, moderators between units, and reflected arrays may be calculated. Monte Carlo results must be correlated with relevant experimental data, and caution must be used to ensure that a representative set of neutron histories is produced

NULLIJN, a program to calculate zero curves of a function of two variables of which one may be complex

International Nuclear Information System (INIS)

Jagher, P.C. de

1978-01-01

When an algorithm for a function f of two variables, for instance a dispersion function f(ω, k) or a potential V(r, z), is known, the program calculates and plots the zero curves, thus giving a graphical representation of an implicitly defined function. One of the variables may be complex. A quadratic extrapolation, followed by a regula falsi algorithm to find a zero is used to calculate a succession of zero-points along a curve. The starting point of a curve is found by detecting a change of sign of the function on the edge of the area G that is examined. Curves that lie entirely inside G are not found. Starting points of curves where the imaginary part of the complex variable is large might be missed. (Auth.)

Influence of geometric and hydro-dynamic parameters of injector on calculation of spray characteristics of diesel engines

Directory of Open Access Journals (Sweden)

Filipović Ivan

2011-01-01

Full Text Available The main role in air/fuel mixture formation at the IC diesel engines has the energy introduced by fuel into the IC engine that is the characteristics of spraying fuel into the combustion chamber. The characteristic can be defined by the spray length, the spray cone angle, the physical and the chemical structure of fuel spray by different sections. Having in mind very complex experimental setups for researching in this field, the mentioned characteristics are mostly analyzed by calculations. There are two methods in the literature, the first based on use of the semi-empirical expressions (correlations and the second, the calculations of spray characteristics by use of very complex mathematical methods. The second method is dominant in the modern literature. The main disadvantage of the calculation methods is a correct definition of real state at the end of the nozzle orifice (real boundary conditions. The majority of the researchers in this field use most frequently the coefficient of total losses inside the injector. This coefficient depends on injector design, as well as depends on the level of fuel energy and fuel energy transformation along the injector. Having in mind the importance of the real boundary conditions, the complex methods for calculation of the fuel spray characteristics should have the calculation of fuel flows inside the injector and the calculation of spray characteristics together. This approach is a very complex numerical problem and there are no existing computer programs with satisfactory calculation results. Analysis of spray characteristics by use of the semi-empirical expressions (correlations is presented in this paper. The special attention is dedicated to the analysis of the constant in the semi-empirical expressions and influence parameters on this constant. Also, the method for definition of realistic boundary condition at the end of the nozzle orifice is presented in the paper. By use of this method completely

Metalloantibiotic Mn(II)-bacitracin complex mimicking manganese superoxide dismutase

International Nuclear Information System (INIS)

Piacham, Theeraphon; Isarankura-Na-Ayudhya, Chartchalerm; Nantasenamat, Chanin; Yainoy, Sakda; Ye Lei; Buelow, Leif; Prachayasittikul, Virapong

2006-01-01

Superoxide dismutase (SOD) activities of various metallobacitracin complexes were evaluated using the riboflavin-methionine-nitro blue tetrazolium assay. The radical scavenging activity of various metallobacitracin complexes was shown to be higher than those of the negative controls, e.g., free transition metal ions and metal-free bacitracin. The SOD activity of the complex was found to be in the order of Mn(II) > Cu(II) > Co(II) > Ni(II). Furthermore, the effect of bacitracin and their complexation to metals on various microorganisms was assessed by antibiotic susceptibility testing. Moreover, molecular modeling and quantum chemical calculation of the metallobacitracin complex was performed to evaluate the correlation of electrostatic charge of transition metal ions on the SOD activity

Practice of calculation of neutron-physical characteristics of reactors and radiating shielding in structure SNPS with program complex MCNP

International Nuclear Information System (INIS)

Krotov, A.D.; Son'ko, A.V.

2009-01-01

Calculation of neutron-physical properties and radiation protection of space power reactor was made by means of the MCNP code allowing simulation of neutron, γ- and electron transport by the Monte Carlo method in the systems with combined geometry. Universality of the MCNP code has been demonstrated both for the calculation of reactor-converter so for the optimization of radiation protection that allows to reserve a new level of complex simulation of SNPS [ru

Paths correlation matrix.

Science.gov (United States)

Qian, Weixian; Zhou, Xiaojun; Lu, Yingcheng; Xu, Jiang

2015-09-15

Both the Jones and Mueller matrices encounter difficulties when physically modeling mixed materials or rough surfaces due to the complexity of light-matter interactions. To address these issues, we derived a matrix called the paths correlation matrix (PCM), which is a probabilistic mixture of Jones matrices of every light propagation path. Because PCM is related to actual light propagation paths, it is well suited for physical modeling. Experiments were performed, and the reflection PCM of a mixture of polypropylene and graphite was measured. The PCM of the mixed sample was accurately decomposed into pure polypropylene's single reflection, pure graphite's single reflection, and depolarization caused by multiple reflections, which is consistent with the theoretical derivation. Reflection parameters of rough surface can be calculated from PCM decomposition, and the results fit well with the theoretical calculations provided by the Fresnel equations. These theoretical and experimental analyses verify that PCM is an efficient way to physically model light-matter interactions.

A method for calculating Bayesian uncertainties on internal doses resulting from complex occupational exposures

International Nuclear Information System (INIS)

Puncher, M.; Birchall, A.; Bull, R. K.

2012-01-01

Estimating uncertainties on doses from bioassay data is of interest in epidemiology studies that estimate cancer risk from occupational exposures to radionuclides. Bayesian methods provide a logical framework to calculate these uncertainties. However, occupational exposures often consist of many intakes, and this can make the Bayesian calculation computationally intractable. This paper describes a novel strategy for increasing the computational speed of the calculation by simplifying the intake pattern to a single composite intake, termed as complex intake regime (CIR). In order to assess whether this approximation is accurate and fast enough for practical purposes, the method is implemented by the Weighted Likelihood Monte Carlo Sampling (WeLMoS) method and evaluated by comparing its performance with a Markov Chain Monte Carlo (MCMC) method. The MCMC method gives the full solution (all intakes are independent), but is very computationally intensive to apply routinely. Posterior distributions of model parameter values, intakes and doses are calculated for a representative sample of plutonium workers from the United Kingdom Atomic Energy cohort using the WeLMoS method with the CIR and the MCMC method. The distributions are in good agreement: posterior means and Q 0.025 and Q 0.975 quantiles are typically within 20 %. Furthermore, the WeLMoS method using the CIR converges quickly: a typical case history takes around 10-20 min on a fast workstation, whereas the MCMC method took around 12-hr. The advantages and disadvantages of the method are discussed. (authors)

Complex image method for calculating electric and magnetic fields produced by an auroral electrojet of finite length

Directory of Open Access Journals (Sweden)

R. Pirjola

1998-11-01

Full Text Available The electromagnetic field due to ionospheric currents has to be known when evaluating space weather effects at the earth's surface. Forecasting methods of these effects, which include geomagnetically induced currents in technological systems, are being developed. Such applications are time-critical, so the calculation techniques of the electromagnetic field have to be fast but still accurate. The contribution of secondary sources induced within the earth leads to complicated integral formulas for the field at the earth's surface with a time-consuming computation. An approximate method of calculation based on replacing the earth contribution by an image source having mathematically a complex location results in closed-form expressions and in a much faster computation. In this paper we extend the complex image method (CIM to the case of a more realistic electrojet system consisting of a horizontal line current filament with vertical currents at its ends above a layered earth. To be able to utilize previous CIM results, we prove that the current system can be replaced by a purely horizontal current distribution which is equivalent regarding the total (=primary + induced magnetic field and the total horizontal electric field at the earth's surface. The latter result is new. Numerical calculations demonstrate that CIM is very accurate and several magnitudes faster than the exact conventional approach.Key words. Electromagnetic theory · Geomagnetic induction · Auroral ionosphere

Synthesis, spectroscopic studies, DFT calculations, electrochemical evaluation, BSA binding and molecular docking of an aroylhydrazone -based cis-dioxido Mo(VI) complex

Science.gov (United States)

Mohamadi, Maryam; Faghih-Mirzaei, Ehsan; Ebrahimipour, S. Yousef; Sheikhshoaie, Iran; Haase, Wolfgang; Foro, Sabine

2017-07-01

A cis-dioxido Mo(VI) complex, [MoO2(L)(MeOH)], [L2-: (3-methoxy-2-oxidobenzylidene) benzohydrazonate], has been synthesized and characterized using physicochemical and spectroscopic techniques including elemental analysis, FT-IR, 1HNMR, UV-Vis spectroscopy, molar conductivity and single crystal X-ray diffraction. DFT calculations in the ground state of the complex were carried out using hybrid functional B3LYP with DGDZVP as basis set. Non-linear optical properties including electric dipole moment (μ), polarizability (α) and molecular first hyperpolarizability (β) of the compound were also computed. The values of linear polarizability and first hyperpolarizability obtained for the studied molecule indicated that the compound could be a good candidate of nonlinear optical materials. TD-DFT calculation and molecular electrostatic potential (MEP) were also performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the complex at different temperatures have been calculated. The interaction of a synthesized complex, with bovine serum albumin was also thoroughly investigated using experimental and theoretical studies. UV-Vis absorption and fluorescence quenching techniques were used to determine the binding parameters as well as the mechanism of the interaction. The values of binding constants were in the range of 104-105 M-1 demonstrating a moderate interaction between the synthesized complex and BSA making the protein suitable for transportation and delivery of the compound. Thermodynamic parameters were also indicating a binding through van der Waals force or hydrogen bond of [MoO2(L)(MeOH)] to BSA. The results obtained from docking studies were consistent to those obtained from experimental studies.

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

International Nuclear Information System (INIS)

Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas; Nørskov, Jens K.

2017-01-01

Surface reaction networks involving hydrocarbons exhibit enormous complexity with thousands of species and reactions for all but the very simplest of chemistries. We present a framework for optimization under uncertainty for heterogeneous catalysis reaction networks using surrogate models that are trained on the fly. The surrogate model is constructed by teaching a Gaussian process adsorption energies based on group additivity fingerprints, combined with transition-state scaling relations and a simple classifier for determining the rate-limiting step. The surrogate model is iteratively used to predict the most important reaction step to be calculated explicitly with computationally demanding electronic structure theory. Applying these methods to the reaction of syngas on rhodium(111), we identify the most likely reaction mechanism. Lastly, propagating uncertainty throughout this process yields the likelihood that the final mechanism is complete given measurements on only a subset of the entire network and uncertainty in the underlying density functional theory calculations.

Affinity and specificity of serine endopeptidase-protein inhibitor interactions. Empirical free energy calculations based on X-ray crystallographic structures.

Science.gov (United States)

Krystek, S; Stouch, T; Novotny, J

1993-12-05

An empirical function was used to calculate free energy change (delta G) of complex formation between the following inhibitors and enzymes: Kunitz inhibitor (BPTI) with trypsin, trypsinogen and kallikrein; turkey ovomucoid 3rd domain (OMTKY3) with alpha-chymotrypsin and the Streptomyces griseus protease B; the potato chymotrypsin inhibitor with the protease B; and the barely chymotrypsin inhibitor and eglin-c with subtilisin and thermitase. Using X-ray coordinates of the nine complexes, we estimated the contributions that hydrophobic effect, electrostatic interactions and side-chain conformational entropy make towards the stability of the complexes. The calculated delta G values showed good agreement with the experimentally measured ones, the only exception being the kallikrein/BPTI complex whose X-ray structure was solved at an exceptionally low pH. In complexes with different enzymes, the same inhibitor residues contributed identically towards complex formation (delta G(residue) Spearman rank correlation coefficient 0.7 to 1.0). The most productive enzyme-contacting residues in OMTKY3, eglin-c, and the chymotrypsin inhibitors were found in analogous positions on their respective binding loops; thus, our calculations identified a functional (energetic) motif that parallels the well-known structural similarity of the binding loops. The delta G values calculated for BPTI complexed with trypsin (-21.7 kcal) and trypsinogen (-23.4 kcal) were similar and close to the experimental delta G value of the trypsin/BPTI complex (-18.1 kcal), lending support to the suggestion that the 10(7) difference in the observed stabilities (KA) of these two complexes reflects the energetic cost of conformational changes induced in trypsinogen during the pre-equilibrium stages of complex formation. In almost all of the complexes studied, the stabilization free energy contributed by the inhibitors was larger than that donated by the enzymes. In the trypsin-BPTI complex, the calculated

Comparison of a new calculation of energy-energy correlations with e+e-→ hadrons data at the Z0 resonance

International Nuclear Information System (INIS)

Abe, K.; Abt, I.; Ahn, C.J.; Akagi, T.; Allen, N.J.; Ash, W.W.; Aston, D.; Baird, K.G.; Baltay, C.; Band, H.R.; Barakat, M.B.; Baranko, G.; Bardon, O.; Barklow, T.; Bazarko, A.O.; Ben-David, R.; Benvenuti, A.C.; Bienz, T.; Bilei, G.M.; Bisello, D.; Blaylock, G.; Bogart, J.R.; Bolton, T.; Bower, G.R.; Brau, J.E.; Breidenbach, M.; Bugg, W.M.; Burke, D.; Burnett, T.H.; Burrows, P.N.; Busza, W.; Calcaterra, A.; Caldwell, D.O.; Calloway, D.; Camanzi, B.; Carpinelli, M.; Cassell, R.; Castaldi, R.; Castro, A.; Cavalli-Sforza, M.; Church, E.; Cohn, H.O.; Coller, J.A.; Cook, V.; Cotton, R.; Cowan, R.F.; Coyne, D.G.; D'Oliveira, A.; Damerell, C.J.S.; Daoudi, M.; De Sangro, R.; De Simone, P.; Dell'Orso, R.; Dima, M.; Du, P.Y.C.; Dubois, R.; Eisenstein, B.I.; Elia, R.; Falciai, D.; Fan, C.; Fero, M.J.; Frey, R.; Furuno, K.; Gillman, T.; Gladding, G.; Gonzalez, S.; Hallewell, G.D.; Hart, E.L.; Hasegawa, Y.; Hedges, S.; Hertzbach, S.S.; Hildreth, M.D.; Huber, J.; Huffer, M.E.; Hughes, E.W.; Hwang, H.; Iwasaki, Y.; Jackson, D.J.; Jacques, P.; Jaros, J.; Johnson, A.S.; Johnson, J.R.; Johnson, R.A.; Junk, T.; Kajikawa, R.; Kalelkar, M.; Karliner, I.; Kawahara, H.; Kendall, H.W.; Kim, Y.; King, M.E.; King, R.; Kofler, R.R.; Krishna, N.M.; Kroeger, R.S.; Labs, J.F.; Langston, M.; Lath, A.; Lauber, J.A.; Leith, D.W.G.; Liu, X.; Loreti, M.; Lu, A.; Lynch, H.L.; Ma, J.; Mancinelli, G.; Manly, S.; Mantovani, G.; Markiewicz, T.W.; Maruyama, T.; Massetti, R.; Masuda, H.; Mazzucato, E.; McKemey, A.K.; Meadows, B.T.; Messner, R.; Mockett, P.M.; Moffeit, K.C.; Mours, B.; Mueller, G.; Muller, D.; Nagamine, T.; Nauenberg, U.; Neal, H.; Nussbaum, M.; Ohnishi, Y.; Osborne, L.S.; Panvini, R.S.; Park, H.; Pavel, T.J.; Peruzzi, I.; Piccolo, M.; Piemontese, L.; Pieroni, E.; Pitts, K.T.; Plano, R.J.; Prepost, R.; Prescott, C.Y.; Punkar, G.D.; Quigley, J.; Ratcliff, B.N.; Reeves, T.W.; Rensing, P.E.; Rochester, L.S.; Rothberg, J.E.; Rowson, P.C.; Russell, J.J.; Saxton, O.H.; Schalk, T.

1995-01-01

We have compared a new QCD calculation by Clay and Ellis of energy-energy correlations (EEC's) and their asymmetry (AEEC's) in e + e - annihilation into hadrons with data collected by the SLD experiment at SLAC. From fits of the new calculation, complete at O(α s 2 ), we obtained α s (M Z 2 )=0.1184±0.0031(expt)±0.0129(theory) (EEC) and α s (M Z 2 )=0.1120±0.0034(expt)±0.0036(theory) (AEEC). The EEC result is significantly lower than that obtained from comparable fits using the O(α s 2 ) calculation of Kunszt and Nason

Electron correlation in molecules: concurrent computation Many-Body Perturbation Theory (ccMBPT) calculations using macrotasking on the NEC SX-3/44 computer

International Nuclear Information System (INIS)

Moncrieff, D.; Wilson, S.

1992-06-01

The ab initio determination of the electronic structure of molecules is a many-fermion problem involving the approximate description of the motion of the electrons in the field of fixed nuclei. It is an area of research which demands considerable computational resources but having enormous potential in fields as diverse as interstellar chemistry and drug design, catalysis and solid state chemistry, molecular biology and environmental chemistry. Electronic structure calculations almost invariably divide into two main stages: the approximate solution of an independent electron model, in which each electron moves in the average field created by the other electrons in the system, and then, the more computationally demanding determination of a series of corrections to this model, the electron correlation effects. The many-body perturbation theory expansion affords a systematic description of correlation effects, which leads directly to algorithms which are suitable for concurrent computation. We term this concurrent computation Many-Body Perturbation Theory (ccMBPT). The use of a dynamic load balancing technique on the NEC SX-3/44 computer in electron correlation calculations is investigated for the calculation of the most demanding energy component in the most accurate of contemporary ab initio studies. An application to the ground state of the nitrogen molecule is described. We also briefly discuss the extent to which the calculation of the dominant corrections to such studies can be rendered computationally tractable by exploiting both the vector processing and parallel processor capabilities of the NEC SX-3/44 computer. (author)

Generalized hydrodynamic correlations and fractional memory functions

Science.gov (United States)

Rodríguez, Rosalio F.; Fujioka, Jorge

2015-12-01

A fractional generalized hydrodynamic (GH) model of the longitudinal velocity fluctuations correlation, and its associated memory function, for a complex fluid is analyzed. The adiabatic elimination of fast variables introduces memory effects in the transport equations, and the dynamic of the fluctuations is described by a generalized Langevin equation with long-range noise correlations. These features motivate the introduction of Caputo time fractional derivatives and allows us to calculate analytic expressions for the fractional longitudinal velocity correlation function and its associated memory function. Our analysis eliminates a spurious constant term in the non-fractional memory function found in the non-fractional description. It also produces a significantly slower power-law decay of the memory function in the GH regime that reduces to the well-known exponential decay in the non-fractional Navier-Stokes limit.

Photon correlation: a micrometer of the nuclear reaction

International Nuclear Information System (INIS)

Marques, F.M.

1997-01-01

The technique of intensity interferometry was largely applied to pairs of bosons produced in heavy ion collisions to study the properties of their source. Recently this technique was applied also to photons which can be considered 'natural' probes in interferometry. The analysis of the results of two experiments, namely Kr + Mi at 60 MeV/N and Ta + Au at 40 MeV/N carried out with the multidetector TAPS at GANIL has shown the complexity of the space-time characteristic of the photon source. The standard hypothesis describing the production of high energy protons (E γ > 25 MeV) as starting from p-n Bremsstrahlung exclusively in the initial superposition of the two nuclei was rejected. Actually the typical form of the correlation function in which the correlation width corresponds to the inverse of the source size, is not satisfied by any of the two systems. Only, by the taking into account in the BUU calculations the photons produced later bring near the calculations and the data. This late production could originate in the recompression of the di-nuclei system. In analogy with previous application of this technique to stellar interferometry we have studied the structure of the photon source by Monte-Carlo calculations of the correlation function. For the simple case of a binary source the correlation function is dependent on the two source distributions, relative intensity and the space-time separation of the two sources. The results of this calculations evidence the sensitivity of the photon interferometry to different reaction mechanisms by the magnitude and also the shape of the correlation function. The best agreement with the data is obtained when the two nuclear fragments emit simultaneously the photons at a moment subsequent to the reaction moment

Synthesis, characterization and DFT studies of two new silver(I) complexes with 3,4-lutidine

Science.gov (United States)

Soliman, Saied M.; Assem, Rania; Abu-Youssef, Morsy A. M.; Kassem, Taher S.

2015-04-01

The synthesis, characterization and molecular structure of two new Ag(I) complexes with 3,4-lutidine (34lut) have been reported. The [Ag(34lut)3(OAC)]; 1 and [Ag(34lut)2(TFA)]; 2 complexes, where OAC and TFA are acetate and trifluoroacetate respectively, have been characterized using elemental analysis, FTIR, NMR and mass spectra. Their molecular structures were calculated using DFT quantum chemical calculations. Both 1 and 2 were found to have distorted tetrahedral geometry around the Ag(I). The spectroscopic properties of the studied complexes have been calculated using the same level of theory. The Infrared vibrational frequencies of the COO stretches confirmed that the OAC is monodentate in 1 while the TFA is bidentate in 2. The calculated polarizability (α0) and HOMO-LUMO energy gap (ΔE) values indicated that 1 has higher NLO activity than 2. The electronic spectra of these complexes are calculated using the TD-DFT calculations. The calculated 1H NMR chemical shift values using GIAO approach showed good correlations with the experimental data. The interaction energies using the second order perturbation theory have been used to study the different intramolecular charge transfer interactions in the studied complexes. The NBO calculations indicated that both the Agsbnd O bonds are almost identical in 2 but not in 1.

Structure and reactivity of oxalate surface complexes on lepidocrocite derived from infrared spectroscopy, DFT-calculations, adsorption, dissolution and photochemical experiments

Science.gov (United States)

Borowski, Susan C.; Biswakarma, Jagannath; Kang, Kyounglim; Schenkeveld, Walter D. C.; Hering, Janet G.; Kubicki, James D.; Kraemer, Stephan M.; Hug, Stephan J.

2018-04-01

Oxalate, together with other ligands, plays an important role in the dissolution of iron(hdyr)oxides and the bio-availability of iron. The formation and properties of oxalate surface complexes on lepidocrocite were studied with a combination of infrared spectroscopy (IR), density functional theory (DFT) calculations, dissolution, and photochemical experiments. IR spectra measured as a function of time, concentration, and pH (50-200 μM oxalate, pH 3-7) showed that several surface complexes are formed at different rates and in different proportions. Measured spectra could be separated into three contributions described by Gaussian line shapes, with frequencies that agreed well with the theoretical frequencies of three different surface complexes: an outer-sphere complex (OS), an inner-sphere monodentate mononuclear complex (MM), and a bidentate mononuclear complex (BM) involving one O atom from each carboxylate group. At pH 6, OS was formed at the highest rate. The contribution of BM increased with decreasing pH. In dissolution experiments, lepidocrocite was dissolved at rates proportional to the surface concentration of BM, rather than to the total adsorbed concentration. Under UV-light (365 nm), BM was photolyzed at a higher rate than MM and OS. Although the comparison of measured spectra with calculated frequencies cannot exclude additional possible structures, the combined results allowed the assignment of three main structures with different reactivities consistent with experiments. The results illustrate the importance of the surface speciation of adsorbed ligands in dissolution and photochemical reactions.

Modeling Correlation Effects in Nickelates with Slave Particles

Science.gov (United States)

Georgescu, Alexandru Bogdan; Ismail-Beigi, Sohrab

Nickelate interfaces display interesting electronic properties including orbital ordering similar to that of cuprate superconductors and thickness dependent metal-insulator transitions. One-particle band theory calculations do not include dynamic localized correlation effects on the nickel sites and thus often incorrectly predict metallic systems or incorrect ARPES spectra. Building on two previous successful slave-particle treatments of local correlations, we present a generalized slave-particle method that includes prior models and allows us to produce new intermediate models. The computational efficiency of these slave-boson methods means that one can readily study correlation effects in complex heterostructures. We show some predictions of these methods for the electronic structure of bulk and thin film nickelates. Work supported by NSF Grant MRSEC DMR-1119826.

Modulation of Correlated Segment Fluctuations in IDPs upon Complex Formation as an Allosteric Regulatory Mechanism.

Science.gov (United States)

Beier, Andreas; Schwarz, Thomas C; Kurzbach, Dennis; Platzer, Gerald; Tribuzio, Francesca; Konrat, Robert

2018-05-05

Molecular recognition of and by intrinsically disordered proteins (IDPs) is an intriguing and still largely elusive phenomenon. Typically, protein recognition involving IDPs requires either folding upon binding or, alternatively, the formation of "fuzzy complexes." Here we show via correlation analyses of paramagnetic relaxation enhancement data unprecedented and striking alterations of the concerted fluctuations within the conformational ensemble of IDPs upon ligand binding. We study the binding of α-synuclein to calmodulin, a ubiquitous calcium-binding protein, and the binding of the extracellular matrix IDP osteopontin to heparin, a mimic of the extracellular matrix ligand hyaluronic acid. In both cases, binding leads to reduction of correlated long-range motions in these two IDPs and thus indicates a loosening of structural compaction upon binding. Most importantly, however, the simultaneous presence of correlated and anti-correlated fluctuations in IDPs suggests the prevalence of "energetic frustration" and provides an explanation for the puzzling observation of disordered allostery in IDPs. Copyright © 2018. Published by Elsevier Ltd.

Synthesis, spectroscopic characterization, biological studies and DFT calculations on some transition metal complexes of NO donor ligand

Science.gov (United States)

Zordok, W. A.; Sadeek, S. A.

2018-04-01

Seven new complexes of2-oxo-4,6-diphenyl-1,2-dihyropyridine-3-carbonitrile (L) with Fe(III), Co(II), Cu(II), Zn(II), Y(III), Zr(IV) and La(III) were synthesized. The isolated solid compounds were elucidated from micro analytical, IR, electronic, mass, 1H NMR, magnetic susceptibility measurements and TG/DTG, DTA analyses. The intensity of ν(Ctbnd N) was changed to strong and shifted to around 2200 cm-1. Also, the ν(Cdbnd O) was shifted to higher frequency value (1644 cm-1). The spectra of the complexes indicate that the free ligand is coordinated to the metal ions via nitrogen of carbonitrile group and oxygen of keto group. From DFT calculations the Cu(II) and Fe(III) complexes behave as regular octahedral, while other complexes are distorted octahedral. The value of energy gap of the free ligand (ΔE = 0.3343 eV) is greater than all new complexes, so they are more reactive than free ligand, also the Fe(III) complex (ΔE = 0.0985 eV) is the most reactive complex, while Cu(II) complex (ΔE = 0.3219 eV) is the least reactive complex. The LMCT in case of Zr(IV) complex was resulted from transitions from HOMO-2 (62%), HOMO-1 (16%)and HOMO (25%), while the d-d transition in Fe(III) complex was resulted from HOMO-1(30%), HOMO-2(62%) and HOMO(30%). Also, the metal complexes exhibit antibacterial activity for Gram-positive and Gram-negative and antifungal activity. The Y(III) and Cu(II) complexes are highly significant for Escherichia coli and salmonella typhimurium.

A method for the calculation of collision strengths for complex atomic structures based on Slater parameter optimisation

International Nuclear Information System (INIS)

Fawcett, B.C.; Mason, H.E.

1989-02-01

This report presents details of a new method to enable the computation of collision strengths for complex ions which is adapted from long established optimisation techniques previously applied to the calculation of atomic structures and oscillator strengths. The procedure involves the adjustment of Slater parameters so that they determine improved energy levels and eigenvectors. They provide a basis for collision strength calculations in ions where ab initio computations break down or result in reducible errors. This application is demonstrated through modifications of the DISTORTED WAVE collision code and SUPERSTRUCTURE atomic-structure code which interface via a transformation code JAJOM which processes their output. (author)

Bentonite swelling pressure in strong NaCl solutions. Correlation between model calculations and experimentally determined data

International Nuclear Information System (INIS)

Karnland, O.

1997-12-01

A number of quite different quantitative models concerning swelling pressure in bentonite clay have been proposed by different researchers over the years. The present report examines some of the models which possibly may be used also for saline conditions. A discrepancy between calculated and measured values was noticed for all models at brine conditions. In general the models predicted a too low swelling pressure compared to what was experimentally found. An osmotic component in the clay/water system is proposed in order to improve the previous conservative use of the thermodynamic model. Calculations of this osmotic component is proposed to be made by use of the clay cation exchange capacity and Donnan equilibrium. Calculations made by this approach showed considerably better correlation to literature laboratory data, compared to calculations made by the previous conservative use of the thermodynamic model. A few verifying laboratory tests were made and are briefly described in the report. The improved thermodynamic model predicts substantial bentonite swelling pressures also in saturated sodium chloride solution if the density of the system is high enough. In practice, the model predicts a substantial swelling pressure for the buffer in a KBS-3 repository if the system is exposed to brines, but the positive effects of mixing bentonite into a backfill material will be lost, since the available compaction technique does not give a sufficiently high bentonite density

Bentonite swelling pressure in strong NaCl solutions. Correlation of model calculations to experimentally determined data

Energy Technology Data Exchange (ETDEWEB)

Karnland, O. [Clay Technology, Lund (Sweden)

1998-01-01

A number of quite different quantitative models concerning swelling pressure in bentonite clay have been proposed. This report discusses a number of models which possibly can be used also for saline conditions. A discrepancy between calculated and measured values was noticed for all models at brine conditions. In general the models predicted a too low swelling pressure compared to what was experimentally found. An osmotic component in the clay/water system is proposed in order to improve the previous conservative use of the thermodynamic model. Calculations of this osmotic component is proposed to be made by use of the clay cation exchange capacity and Donnan equilibrium. Calculations made by this approach showed considerably better correlation to literature laboratory data, compared to calculations made by the previous conservative use of the thermodynamic model. A few verifying laboratory tests were made and are briefly described in the report. The improved model predicts a substantial bentonite swelling pressure also in a saturated sodium chloride solution if the density of the system is sufficiently high. This means in practice that the buffer in a KBS-3 repository will give rise to an acceptable swelling pressure, but that the positive effects of mixing bentonite into a backfill material will be lost if the system is exposed to brines. (orig.). 14 refs.

Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes.

Science.gov (United States)

Goodpaster, Jason D; Barnes, Taylor A; Manby, Frederick R; Miller, Thomas F

2012-12-14

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the accuracy and stability of WFT-in-DFT embedding calculations. In particular, we develop spin-dependent embedding potentials in both restricted and unrestricted orbital formulations to enable WFT-in-DFT embedding for open-shell systems, and develop an orbital-occupation-freezing technique to improve the convergence of optimized effective potential calculations that arise in the evaluation of the embedding potential. The new techniques are demonstrated in applications to the van-der-Waals-bound ethylene-propylene dimer and to the hexa-aquairon(II) transition-metal cation. Calculation of the dissociation curve for the ethylene-propylene dimer reveals that WFT-in-DFT embedding reproduces full CCSD(T) energies to within 0.1 kcal/mol at all distances, eliminating errors in the dispersion interactions due to conventional exchange-correlation (XC) functionals while simultaneously avoiding errors due to subsystem partitioning across covalent bonds. Application of WFT-in-DFT embedding to the calculation of the low-spin/high-spin splitting energy in the hexaaquairon(II) cation reveals that the majority of the dependence on the DFT XC functional can be eliminated by treating only the single transition-metal atom at the WFT level; furthermore, these calculations demonstrate the substantial effects of open-shell contributions to the embedding potential, and they suggest that restricted open-shell WFT-in-DFT embedding provides better accuracy than unrestricted open-shell WFT-in-DFT embedding due to the removal of spin contamination.

Prediction of extraction ability during metal complexing with organic phosphorus extractants

International Nuclear Information System (INIS)

Rozen, A.M.; Krupnov, B.V.

1995-01-01

Quantum-chemical calculations of thermodynamic parameters of complexing of neutral organic phosphorus compounds (phosphates, phosphine oxides and diphosphine dioxides with different substituents) with seven acceptors of different strength have been made. It is shown that in a wide range of the complexes strength change the entropy contribution of the Gibbs energy of complexing depends but slightly both on the ligand basicity and on the acceptor nature. It is ascertained that this reaction series is isoentropic for any Lewis acid. Practicability of the previously used correlation between extractability and complexing enthalpy has been proved. 17 refs., 1 fig., 1 tab

Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

DEFF Research Database (Denmark)

Enevoldsen, Thomas; Oddershede, Jens; Sauer, Stephan P. A.

1998-01-01

We present correlated calculations of the indirect nuclear spin-spin coupling constants of HD, HF, H2O, CH4, C2H2, BH, AlH, CO and N2 at the level of the second-order polarization propagator approximation (SOPPA) and the second-order polarization propagator approximation with coupled-cluster sing...

Fluorescence correlation spectroscopy to study antibody binding and stoichiometry of complexes

Science.gov (United States)

Swift, Kerry M.; Matayoshi, Edmund D.

2008-02-01

FCS (fluorescence correlation spectroscopy) was used to study the association at the single molecule level of tumor necrosis factor alpha (TNF-α) and two of its protein antagonists Humira (TM) (adalimumab), a fully humanized monoclonal antibody, and Enbrel (TM) (etanercept), a soluble form of the TNF receptor. Single molecule approaches potentially have the advantage not only of enhanced sensitivity, but also of observing at equilibrium the details that would otherwise be lost in classical ensemble experiments where heterogeneity is averaged. We prepared fluorescent conjugates of the protein drugs and their biological target, the trimeric soluble form of TNF-α. The bivalency of adalimumab and the trimeric nature of TNF-α potentially allow several forms of associative complexes that may differ in stoichiometry. Detailed knowledge of this reaction may be relevant to understanding adalimumab's pharmacological properties. Our FCS data showed that a single trimeric TNF-α can bind up to three adalimumab molecules. Under some conditions even larger complexes are formed, apparently the result of cross-linking of TNF-α trimers by adalimumab. In addition, distinct differences between Humira and Enbrel were observed in their association with TNF-α.

Fluorescence Correlation Spectroscopy to find the critical balance between extracellular association and intracellular dissociation of mRNA-complexes.

Science.gov (United States)

Zhang, Heyang; De Smedt, Stefaan C; Remaut, Katrien

2018-05-10

Fluorescence Correlation Spectroscopy (FCS) is a promising tool to study interactions on a single molecule level. The diffusion of fluorescent molecules in and out of the excitation volume of a confocal microscope leads to the fluorescence fluctuations that give information on the average number of fluorescent molecules present in the excitation volume and their diffusion coefficients. In this context, we complexed mRNA into lipoplexes and polyplexes and explored the association/dissociation degree of complexes by using gel electrophoresis and FCS. FCS enabled us to measure the association and dissociation degree of mRNA-based complexes both in buffer and protein-rich biological fluids such as human serum and ascitic fluid, which is a clear advantage over gel electrophoresis that was only applicable in protein-free buffer solutions. Furthermore, following the complex stability in buffer and biological fluids by FCS assisted to understand how complex characteristics, such as charge ratio and strength of mRNA binding, correlated to the transfection efficiency. We found that linear polyethyleneimine prevented efficient translation of mRNA, most likely due to a too strong mRNA binding, whereas the lipid based carrier Lipofectamine ® messengerMAX did succeed in efficient release and subsequent translation of mRNA in the cytoplasm of the cells. Overall, FCS is a reliable tool for the in depth characterization of mRNA complexes and can help us to find the critical balance keeping mRNA bound in complexes in the extracellular environment and efficient intracellular mRNA release leading to protein production. The delivery of messenger RNA (mRNA) to cells is promising to treat a variety of diseases. Therefore, the mRNA is typically packed in small lipid particles or polymer particles that help the mRNA to reach the cytoplasm of the cells. These particles should bind and carry the mRNA in the extracellular environment (e.g. blood, peritoneal fluid, ...), but should release

Host–guest complexes of mixed glycol-bipyridine cryptands: prediction of ion selectivity by quantum chemical calculations, part V

Directory of Open Access Journals (Sweden)

Svetlana Begel

2013-06-01

Full Text Available The selectivity of the cryptands [2.2.bpy] and [2.bpy.bpy] for the endohedral complexation of alkali, alkaline-earth and earth metal ions was predicted on the basis of the DFT (B3LYP/LANL2DZp calculated structures and complex-formation energies. The cavity size in both cryptands lay between that for [2.2.2] and [bpy.bpy.bpy], such that the complexation of K+, Sr2+ and Tl3+ is most favorable. While the [2.2.bpy] is moderately larger, preferring Rb+ complexation and demonstrating equal priority for Sr2+ and Ba2+, the slightly smaller [2.bpy.bpy] yields more stable cryptates with Na+ and Ca2+. Although the CH2-units containing molecular bars fixed at the bridgehead nitrogen atoms determine the flexibility of the cryptands, the twist angles associated with the bipyridine and glycol building blocks also contribute considerably.

A program for the Calculation of the Correlated Colour Temperature. Application for Characterising Colour Changes in Glasses

International Nuclear Information System (INIS)

Garcia Rosillo, F.; Balenzategui, J. L.

2000-01-01

The purpose of this work is to present a program for the calculation of the Correlated Colour Temperature (CCT) of any source of radiation. The methodology of calculating the colour coordinates and the corresponding CCT value of any light source is briefly reviewed. Sample program codes, including one to obtain the colour candidatures of blackbody radiators at different temperatures, have been also Ust ed. This will allow to engineers and researchers to calculate and to obtain adequate solutions for their own illuminance problems. As an application example, the change in CCT values and colour coordinates of a reference spectrum when passing through semitransparent solar photovoltaic modules designed for building integration applications has been studied. This is used to evaluate the influence on the visual comfort of the building inner rooms. Several samples of different glass models used as covers in photovoltaic modules have been tested. Results show that all the samples tested do not modify substantially the initial characteristics of the sunlight, as otherwise expected. (Author) 5 refs

Bentonite swelling pressure in strong NaCl solutions. Correlation between model calculations and experimentally determined data

Energy Technology Data Exchange (ETDEWEB)

Karnland, O. [Clay Technology, Lund (Sweden)

1997-12-01

A number of quite different quantitative models concerning swelling pressure in bentonite clay have been proposed by different researchers over the years. The present report examines some of the models which possibly may be used also for saline conditions. A discrepancy between calculated and measured values was noticed for all models at brine conditions. In general the models predicted a too low swelling pressure compared to what was experimentally found. An osmotic component in the clay/water system is proposed in order to improve the previous conservative use of the thermodynamic model. Calculations of this osmotic component is proposed to be made by use of the clay cation exchange capacity and Donnan equilibrium. Calculations made by this approach showed considerably better correlation to literature laboratory data, compared to calculations made by the previous conservative use of the thermodynamic model. A few verifying laboratory tests were made and are briefly described in the report. The improved thermodynamic model predicts substantial bentonite swelling pressures also in saturated sodium chloride solution if the density of the system is high enough. In practice, the model predicts a substantial swelling pressure for the buffer in a KBS-3 repository if the system is exposed to brines, but the positive effects of mixing bentonite into a backfill material will be lost, since the available compaction technique does not give a sufficiently high bentonite density 37 refs, 15 figs

The correlation of metrics in complex networks with applications in functional brain networks

International Nuclear Information System (INIS)

Li, C; Wang, H; Van Mieghem, P; De Haan, W; Stam, C J

2011-01-01

An increasing number of network metrics have been applied in network analysis. If metric relations were known better, we could more effectively characterize networks by a small set of metrics to discover the association between network properties/metrics and network functioning. In this paper, we investigate the linear correlation coefficients between widely studied network metrics in three network models (Bárabasi–Albert graphs, Erdös–Rényi random graphs and Watts–Strogatz small-world graphs) as well as in functional brain networks of healthy subjects. The metric correlations, which we have observed and theoretically explained, motivate us to propose a small representative set of metrics by including only one metric from each subset of mutually strongly dependent metrics. The following contributions are considered important. (a) A network with a given degree distribution can indeed be characterized by a small representative set of metrics. (b) Unweighted networks, which are obtained from weighted functional brain networks with a fixed threshold, and Erdös–Rényi random graphs follow a similar degree distribution. Moreover, their metric correlations and the resultant representative metrics are similar as well. This verifies the influence of degree distribution on metric correlations. (c) Most metric correlations can be explained analytically. (d) Interestingly, the most studied metrics so far, the average shortest path length and the clustering coefficient, are strongly correlated and, thus, redundant. Whereas spectral metrics, though only studied recently in the context of complex networks, seem to be essential in network characterizations. This representative set of metrics tends to both sufficiently and effectively characterize networks with a given degree distribution. In the study of a specific network, however, we have to at least consider the representative set so that important network properties will not be neglected

Correlation of Space Shuttle Landing Performance with Post-Flight Cardiovascular Dysfunction

Science.gov (United States)

McCluskey, R.

2004-01-01

Introduction: Microgravity induces cardiovascular adaptations resulting in orthostatic intolerance on re-exposure to normal gravity. Orthostasis could interfere with performance of complex tasks during the re-entry phase of Shuttle landings. This study correlated measures of Shuttle landing performance with post-flight indicators of orthostatic intolerance. Methods: Relevant Shuttle landing performance parameters routinely recorded at touchdown by NASA included downrange and crossrange distances, airspeed, and vertical speed. Measures of cardiovascular changes were calculated from operational stand tests performed in the immediate post-flight period on mission commanders from STS-41 to STS-66. Stand test data analyzed included maximum standing heart rate, mean increase in maximum heart rate, minimum standing systolic blood pressure, and mean decrease in standing systolic blood pressure. Pearson correlation coefficients were calculated with the null hypothesis that there was no statistically significant linear correlation between stand test results and Shuttle landing performance. A correlation coefficient? 0.5 with a pcorrelations between landing performance and measures of post-flight cardiovascular dysfunction. Discussion: There was no evidence that post-flight cardiovascular stand test data correlated with Shuttle landing performance. This implies that variations in landing performance were not due to space flight-induced orthostatic intolerance.

Electronic structure calculations of atomic transport properties in uranium dioxide: influence of strong correlations

International Nuclear Information System (INIS)

Dorado, B.

2010-09-01

Uranium dioxide UO 2 is the standard nuclear fuel used in pressurized water reactors. During in-reactor operation, the fission of uranium atoms yields a wide variety of fission products (FP) which create numerous point defects while slowing down in the material. Point defects and FP govern in turn the evolution of the fuel physical properties under irradiation. In this study, we use electronic structure calculations in order to better understand the fuel behavior under irradiation. In particular, we investigate point defect behavior, as well as the stability of three volatile FP: iodine, krypton and xenon. In order to take into account the strong correlations of uranium 5f electrons in UO 2 , we use the DFT+U approximation, based on the density functional theory. This approximation, however, creates numerous metastable states which trap the system and induce discrepancies in the results reported in the literature. To solve this issue and to ensure the ground state is systematically approached as much as possible, we use a method based on electronic occupancy control of the correlated orbitals. We show that the DFT+U approximation, when used with electronic occupancy control, can describe accurately point defect and fission product behavior in UO 2 and provide quantitative information regarding point defect transport properties in the oxide fuel. (author)

On the origin of long-range correlations in texts.

Science.gov (United States)

Altmann, Eduardo G; Cristadoro, Giampaolo; Esposti, Mirko Degli

2012-07-17

The complexity of human interactions with social and natural phenomena is mirrored in the way we describe our experiences through natural language. In order to retain and convey such a high dimensional information, the statistical properties of our linguistic output has to be highly correlated in time. An example are the robust observations, still largely not understood, of correlations on arbitrary long scales in literary texts. In this paper we explain how long-range correlations flow from highly structured linguistic levels down to the building blocks of a text (words, letters, etc..). By combining calculations and data analysis we show that correlations take form of a bursty sequence of events once we approach the semantically relevant topics of the text. The mechanisms we identify are fairly general and can be equally applied to other hierarchical settings.

Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculations.

Science.gov (United States)

Wang, Bo; Li, Liwei; Hurley, Thomas D; Meroueh, Samy O

2013-10-28

End-point free energy calculations using MM-GBSA and MM-PBSA provide a detailed understanding of molecular recognition in protein-ligand interactions. The binding free energy can be used to rank-order protein-ligand structures in virtual screening for compound or target identification. Here, we carry out free energy calculations for a diverse set of 11 proteins bound to 14 small molecules using extensive explicit-solvent MD simulations. The structure of these complexes was previously solved by crystallography and their binding studied with isothermal titration calorimetry (ITC) data enabling direct comparison to the MM-GBSA and MM-PBSA calculations. Four MM-GBSA and three MM-PBSA calculations reproduced the ITC free energy within 1 kcal·mol(-1) highlighting the challenges in reproducing the absolute free energy from end-point free energy calculations. MM-GBSA exhibited better rank-ordering with a Spearman ρ of 0.68 compared to 0.40 for MM-PBSA with dielectric constant (ε = 1). An increase in ε resulted in significantly better rank-ordering for MM-PBSA (ρ = 0.91 for ε = 10), but larger ε significantly reduced the contributions of electrostatics, suggesting that the improvement is due to the nonpolar and entropy components, rather than a better representation of the electrostatics. The SVRKB scoring function applied to MD snapshots resulted in excellent rank-ordering (ρ = 0.81). Calculations of the configurational entropy using normal-mode analysis led to free energies that correlated significantly better to the ITC free energy than the MD-based quasi-harmonic approach, but the computed entropies showed no correlation with the ITC entropy. When the adaptation energy is taken into consideration by running separate simulations for complex, apo, and ligand (MM-PBSAADAPT), there is less agreement with the ITC data for the individual free energies, but remarkably good rank-ordering is observed (ρ = 0.89). Interestingly, filtering MD snapshots by prescoring

Calculated nuclide production yields in relativistic collisions of fissile nuclei

Energy Technology Data Exchange (ETDEWEB)

Benlliure, J.; Schmidt, K.H. [Gesellschaft fuer Schwerionenforschung mbH, Darmstadt (Germany); Grewe, A.; Jong, M. de [Technische Univ. Darmstadt (Germany). Inst. fuer Kernphysik; Zhdanov, S. [AN Kazakhskoj SSR, Alma-Ata (USSR). Inst. Yadernoj Fiziki

1997-11-01

A model calculation is presented which predicts the complex nuclide distribution resulting from peripheral relativistic heavy-ion collisions involving fissile nuclei. The model is based on a modern version of the abrasion-ablation model which describes the formation of excited prefragments due to the nuclear collisions and their consecutive decay. The competition between the evaporation of different light particles and fission is computed with an evaporation code which takes dissipative effects and the emission of intermediate-mass fragments into account. The nuclide distribution resulting from fission processes is treated by a semiempirical description which includes the excitation-energy dependent influence of nuclear shell effects and pairing correlations. The calculations of collisions between {sup 238}U and different reaction partners reveal that a huge number of isotopes of all elements up to uranium is produced. The complex nuclide distribution shows the characteristics of fragmentation, mass-asymmetric low-energy fission and mass-symmetric high-energy fission. The yields of the different components for different reaction partners are studied. Consequences for technical applications are discussed. (orig.)

DFT calculations of the structures and vibrational spectra of the [Fe(bpy){sub 3}]{sup 2+} and [Ru(bpy){sub 3}]{sup 2+} complexes

Energy Technology Data Exchange (ETDEWEB)

Alexander, Bruce D. [School of Science, University of Greenwich at Medway, Central Avenue, Chatham Maritime, Kent ME4 4TB (United Kingdom); Dines, Trevor J. [Division of Electronic Engineering and Physics, University of Dundee, Dundee DD1 4HN (United Kingdom)], E-mail: t.j.dines@dundee.ac.uk; Longhurst, Rayne W. [Division of Electronic Engineering and Physics, University of Dundee, Dundee DD1 4HN (United Kingdom)

2008-09-03

Structures of the [M(bpy){sub 3}]{sup 2+} complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy){sub 3}]{sup 2+} which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the {sup 1}E MLCT excited state.

Quantum mechanical calculations on weakly interacting complexes

NARCIS (Netherlands)

Heijmen, T.G.A.

1998-01-01

Symmetry-adapted perturbation theory (SAPT) has been applied to compute the intermolecular potential energy surfaces and the interaction-induced electrical properties of weakly interacting complexes. Asymptotic (large R) expressions have been derived for the contributions to the collision-induced

A study of van der Waals complexes of 1,2-dichloroethane in paraffin oil by FTIR spectroscopy and ab initio calculations.

Science.gov (United States)

Fishman, A I; Noskov, A I; Aminova, R M; Skochilov, R A

2015-02-05

Weak molecular interactions of 1,2-dichloroethane dissolved in paraffin oil were investigated by FTIR spectroscopy. Occurrence of isosbestic points in the spectra along with the factor analysis showed that DCE⋯DCE dimers are formed in solutions at DCE concentrations between 7 and 15 vol.%. It was found that both trans and gauche conformers are involved in the complexation, forming a tg-dimer. From the spectra collected at 200-222 K, the complexation enthalpy was determined: -4.2±0.4 kcal mol(-1). The equilibrium geometry of tg-dimer and the vibrational frequencies were determined from the density functional calculations performed at B3LYP/6-311++G(d,p) and 6-31G(d,p) levels. The C-C bonds of the two molecules involved in tg-dimers were found to be oriented nearly perpendicular to each other. The complexation energy calculated using 6-31G(d,p) and 6-311++G(d,p) basis sets was found to be -1.59 and -1.52 kcal mol(-1), respectively. Copyright © 2014 Elsevier B.V. All rights reserved.

Effects of long-term practice and task complexity on brain activities when performing abacus-based mental calculations: a PET study

International Nuclear Information System (INIS)

Wu, Tung-Hsin; Chen, Chia-Lin; Huang, Yung-Hui; Liu, Ren-Shyan; Hsieh, Jen-Chuen; Lee, Jason J.S.

2009-01-01

The aim of this study was to examine the neural bases for the exceptional mental calculation ability possessed by Chinese abacus experts through PET imaging. We compared the different regional cerebral blood flow (rCBF) patterns using 15 O-water PET in 10 abacus experts and 12 non-experts while they were performing each of the following three tasks: covert reading, simple addition, and complex contiguous addition. All data collected were analyzed using SPM2 and MNI templates. For non-experts during the tasks of simple addition, the observed activation of brain regions were associated with coordination of language (inferior frontal network) and visuospatial processing (left parietal/frontal network). Similar activation patterns but with a larger visuospatial processing involvement were observed during complex contiguous addition tasks, suggesting the recruitment of more visuospatial memory for solving the complex problems. For abacus experts, however, the brain activation patterns showed slight differences when they were performing simple and complex addition tasks, both of which involve visuospatial processing (bilateral parietal/frontal network). These findings supported the notion that the experts were completing all the calculation process on a virtual mental abacus and relying on this same computational strategy in both simple and complex tasks, which required almost no increasing brain workload for solving the latter. In conclusion, after intensive training and practice, the neural pathways in an abacus expert have been connected more effectively for performing the number encoding and retrieval that are required in abacus tasks, resulting in exceptional mental computational ability. (orig.)

Editorial: Challenges and solutions in GW calculations for complex systems

Science.gov (United States)

Giustino, F.; Umari, P.; Rubio, A.

2012-09-01

We report key advances in the area of GW calculations, review the available software implementations and define standardization criteria to render the comparison between GW calculations from different codes meaningful, and identify future major challenges in the area of quasiparticle calculations. This Topical Issue should be a reference point for further developments in the field.

Synthesis, crystal structure of and DFT calculations on bisglycinato-bis[p-(hydroxymethylpyridine]nickel(II

Directory of Open Access Journals (Sweden)

FANG FANG JIAN

2010-09-01

Full Text Available The main aim of this study was to investigate the relationship between mIn tA new Ni(II complex of bisglycinato-bis[p-(hydroxylmethylpy-ridine] was synthesized and characterized by elemental analysis, IR, UV–Vis spectroscopy and X-ray single crystal diffraction analysis. The thermal stability of the title complex was also determined. The complex adopts a distorted octahedral geometry and possesses inversion symmetry with the Ni(II ion as the center of inversion. Density function theory (DFT calculations of the structure, electronic absorption spectra, electron structure and natural population analysis (NPA at the B3LYP/LANL2DZ level of theory were performed. The predicted geometric parameters and electronic spectra were compared with the experimental values and they supported each other. The NPA results indicate that the electronic transitions were mainly derived from the contribution of an intra-ligand (IL transition, a ligand-to-metal charge transfer (LMCT transition and a d-d transition. The electron structure calculations suggest that the central Ni(II ion uses its 4s and 3d orbitals to form covalent bonds with coordinated N and O atoms. The calculated bond orders are also consistent with the thermal decomposition results. Based on vibrational analysis, the thermodynamic properties of the title complex were predicted and the correlative equations between these thermodynamic properties and temperature are also reported.

Simultaneous membrane interaction of amphipathic peptide monomers, self-aggregates and cargo complexes detected by fluorescence correlation spectroscopy.

Science.gov (United States)

Vasconcelos, Luís; Lehto, Tõnis; Madani, Fatemeh; Radoi, Vlad; Hällbrink, Mattias; Vukojević, Vladana; Langel, Ülo

2018-02-01

Peptides able to translocate cell membranes while carrying macromolecular cargo, as cell-penetrating peptides (CPPs), can contribute to the field of drug delivery by enabling the transport of otherwise membrane impermeable molecules. Formation of non-covalent complexes between amphipathic peptides and oligonucleotides is driven by electrostatic and hydrophobic interactions. Here we investigate and quantify the coexistence of distinct molecular species in multiple equilibria, namely peptide monomer, peptide self-aggregates and peptide/oligonucleotide complexes. As a model for the complexes, we used a stearylated peptide from the PepFect family, PF14 and siRNA. PF14 has a cationic part and a lipid part, resembling some characteristics of cationic lipids. Fluorescence correlation spectroscopy (FCS) and fluorescence cross-correlation spectroscopy (FCCS) were used to detect distinct molecular entities in solution and at the plasma membrane of live cells. For that, we labeled the peptide with carboxyrhodamine 6G and the siRNA with Cyanine 5. We were able to detect fluorescent entities with diffusional properties characteristic of the peptide monomer as well as of peptide aggregates and peptide/oligonucleotide complexes. Strategies to avoid peptide adsorption to solid surfaces and self-aggregation were developed and allowed successful FCS measurements in solution and at the plasma membrane. The ratio between the detected molecular species was found to vary with pH, peptide concentration and the proximity to the plasma membrane. The present results suggest that the diverse cellular uptake mechanisms, often reported for amphipathic CPPs, might result from the synergistic effect of peptide monomers, self-aggregates and cargo complexes, distributed unevenly at the plasma membrane. Copyright © 2017 Elsevier B.V. All rights reserved.

Signatures of correlated excitonic dynamics in two-dimensional spectroscopy of the Fenna-Matthew-Olson photosynthetic complex

International Nuclear Information System (INIS)

Caram, Justin R.; Lewis, Nicholas H. C.; Fidler, Andrew F.; Engel, Gregory S.

2012-01-01

Long-lived excitonic coherence in photosynthetic proteins has become an exciting area of research because it may provide design principles for enhancing the efficiency of energy transfer in a broad range of materials. In this publication, we provide new evidence that long-lived excitonic coherence in the Fenna-Mathew-Olson pigment-protein (FMO) complex is consistent with the assumption of cross correlation in the site basis, indicating that each site shares bath fluctuations. We analyze the structure and character of the beating crosspeak between the two lowest energy excitons in two-dimensional (2D) electronic spectra of the FMO Complex. To isolate this dynamic signature, we use the two-dimensional linear prediction Z-transform as a platform for filtering coherent beating signatures within 2D spectra. By separating signals into components in frequency and decay rate representations, we are able to improve resolution and isolate specific coherences. This strategy permits analysis of the shape, position, character, and phase of these features. Simulations of the crosspeak between excitons 1 and 2 in FMO under different regimes of cross correlation verify that statistically independent site fluctuations do not account for the elongation and persistence of the dynamic crosspeak. To reproduce the experimental results, we invoke near complete correlation in the fluctuations experienced by the sites associated with excitons 1 and 2. This model contradicts ab initio quantum mechanic/molecular mechanics simulations that observe no correlation between the energies of individual sites. This contradiction suggests that a new physical model for long-lived coherence may be necessary. The data presented here details experimental results that must be reproduced for a physical model of quantum coherence in photosynthetic energy transfer.

Large scale steam flow test: Pressure drop data and calculated pressure loss coefficients

International Nuclear Information System (INIS)

Meadows, J.B.; Spears, J.R.; Feder, A.R.; Moore, B.P.; Young, C.E.

1993-12-01

This report presents the result of large scale steam flow testing, 3 million to 7 million lbs/hr., conducted at approximate steam qualities of 25, 45, 70 and 100 percent (dry, saturated). It is concluded from the test data that reasonable estimates of piping component pressure loss coefficients for single phase flow in complex piping geometries can be calculated using available engineering literature. This includes the effects of nearby upstream and downstream components, compressibility, and internal obstructions, such as splitters, and ladder rungs on individual piping components. Despite expected uncertainties in the data resulting from the complexity of the piping geometry and two-phase flow, the test data support the conclusion that the predicted dry steam K-factors are accurate and provide useful insight into the effect of entrained liquid on the flow resistance. The K-factors calculated from the wet steam test data were compared to two-phase K-factors based on the Martinelli-Nelson pressure drop correlations. This comparison supports the concept of a two-phase multiplier for estimating the resistance of piping with liquid entrained into the flow. The test data in general appears to be reasonably consistent with the shape of a curve based on the Martinelli-Nelson correlation over the tested range of steam quality

Quantum-information processing in disordered and complex quantum systems

International Nuclear Information System (INIS)

Sen, Aditi; Sen, Ujjwal; Ahufinger, Veronica; Briegel, Hans J.; Sanpera, Anna; Lewenstein, Maciej

2006-01-01

We study quantum information processing in complex disordered many body systems that can be implemented by using lattices of ultracold atomic gases and trapped ions. We demonstrate, first in the short range case, the generation of entanglement and the local realization of quantum gates in a disordered magnetic model describing a quantum spin glass. We show that in this case it is possible to achieve fidelities of quantum gates higher than in the classical case. Complex systems with long range interactions, such as ions chains or dipolar atomic gases, can be used to model neural network Hamiltonians. For such systems, where both long range interactions and disorder appear, it is possible to generate long range bipartite entanglement. We provide an efficient analytical method to calculate the time evolution of a given initial state, which in turn allows us to calculate its quantum correlations

Matrix model calculations beyond the spherical limit

International Nuclear Information System (INIS)

Ambjoern, J.; Chekhov, L.; Kristjansen, C.F.; Makeenko, Yu.

1993-01-01

We propose an improved iterative scheme for calculating higher genus contributions to the multi-loop (or multi-point) correlators and the partition function of the hermitian one matrix model. We present explicit results up to genus two. We develop a version which gives directly the result in the double scaling limit and present explicit results up to genus four. Using the latter version we prove that the hermitian and the complex matrix model are equivalent in the double scaling limit and that in this limit they are both equivalent to the Kontsevich model. We discuss how our results away from the double scaling limit are related to the structure of moduli space. (orig.)

Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems.

Science.gov (United States)

Walsh, T R

2005-02-07

The Wilson-Levy (WL) correlation functional is used together with Hartree-Fock (HF) theory to evaluate interaction energies at intermediate separations (i.e. around equilibrium separation) for several weakly-bonded systems. The HF+WL approach reproduces binding trends for all complexes studied: selected rare-gas dimers, isomers of the methane dimer, benzene dimer and naphthalene dimer, and base-pair stacking structures for pyrimidine, cytosine, uracil and guanine dimers. These HF+WL data are contrasted against results obtained from some popular functionals (including B3LYP and PBE), as well as two newly-developed functionals, X3LYP and xPBE. The utility of HF+WL, with reference to exact-exchange (EXX) density-functional theory, is discussed in terms of a suggested EXXWL exchange-correlation functional.

Calculation of Configurational Entropy in Complex Landscapes

Directory of Open Access Journals (Sweden)

Samuel A Cushman

2018-04-01

Full Text Available Entropy and the second law of thermodynamics are fundamental concepts that underlie all natural processes and patterns. Recent research has shown how the entropy of a landscape mosaic can be calculated using the Boltzmann equation, with the entropy of a lattice mosaic equal to the logarithm of the number of ways a lattice with a given dimensionality and number of classes can be arranged to produce the same total amount of edge between cells of different classes. However, that work seemed to also suggest that the feasibility of applying this method to real landscapes was limited due to intractably large numbers of possible arrangements of raster cells in large landscapes. Here I extend that work by showing that: (1 the proportion of arrangements rather than the number with a given amount of edge length provides a means to calculate unbiased relative configurational entropy, obviating the need to compute all possible configurations of a landscape lattice; (2 the edge lengths of randomized landscape mosaics are normally distributed, following the central limit theorem; and (3 given this normal distribution it is possible to fit parametric probability density functions to estimate the expected proportion of randomized configurations that have any given edge length, enabling the calculation of configurational entropy on any landscape regardless of size or number of classes. I evaluate the boundary limits (4 for this normal approximation for small landscapes with a small proportion of a minority class and show it holds under all realistic landscape conditions. I further (5 demonstrate that this relationship holds for a sample of real landscapes that vary in size, patch richness, and evenness of area in each cover type, and (6 I show that the mean and standard deviation of the normally distributed edge lengths can be predicted nearly perfectly as a function of the size, patch richness and diversity of a landscape. Finally, (7 I show that the

Computer-aided design system for a complex of problems on calculation and analysis of engineering and economical indexes of NPP power units

International Nuclear Information System (INIS)

Stepanov, V.I.; Koryagin, A.V.; Ruzankov, V.N.

1988-01-01

Computer-aided design system for a complex of problems concerning calculation and analysis of engineering and economical indices of NPP power units is described. In the system there are means for automated preparation and debugging of data base software complex, which realizes th plotted algorithm in the power unit control system. Besides, in the system there are devices for automated preparation and registration of technical documentation

Correlation dimension based nonlinear analysis of network traffics with different application protocols

International Nuclear Information System (INIS)

Wang Jun-Song; Yuan Jing; Li Qiang; Yuan Rui-Xi

2011-01-01

This paper uses a correlation dimension based nonlinear analysis approach to analyse the dynamics of network traffics with three different application protocols—HTTP, FTP and SMTP. First, the phase space is reconstructed and the embedding parameters are obtained by the mutual information method. Secondly, the correlation dimensions of three different traffics are calculated and the results of analysis have demonstrated that the dynamics of the three different application protocol traffics is different from each other in nature, i.e. HTTP and FTP traffics are chaotic, furthermore, the former is more complex than the later; on the other hand, SMTP traffic is stochastic. It is shown that correlation dimension approach is an efficient method to understand and to characterize the nonlinear dynamics of HTTP, FTP and SMTP protocol network traffics. This analysis provided insight into and a more accurate understanding of nonlinear dynamics of internet traffics which have a complex mixture of chaotic and stochastic components. (general)

Assessing factors that influence deviations between measured and calculated reference evapotranspiration

Science.gov (United States)

Rodny, Marek; Nolz, Reinhard

2017-04-01

Evapotranspiration (ET) is a fundamental component of the hydrological cycle, but challenging to be quantified. Lysimeter facilities, for example, can be installed and operated to determine ET, but they are costly and represent only point measurements. Therefore, lysimeter data are traditionally used to develop, calibrate, and validate models that allow calculating reference evapotranspiration (ET0) based on meteorological data, which can be measured more easily. The standardized form of the well-known FAO Penman-Monteith equation (ASCE-EWRI) is recommended as a standard procedure for estimating ET0 and subsequently plant water requirements. Applied and validated under different climatic conditions, the Penman-Monteith equation is generally known to deliver proper results. On the other hand, several studies documented deviations between measured and calculated ET0 depending on environmental conditions. Potential reasons are, for example, differing or varying surface characteristics of the lysimeter and the location where the weather instruments are placed. Advection of sensible heat (transport of dry and hot air from surrounding areas) might be another reason for deviating ET-values. However, elaborating causal processes is complex and requires comprehensive data of high quality and specific analysis techniques. In order to assess influencing factors, we correlated differences between measured and calculated ET0 with pre-selected meteorological parameters and related system parameters. Basic data were hourly ET0-values from a weighing lysimeter (ET0_lys) with a surface area of 2.85 m2 (reference crop: frequently irrigated grass), weather data (air and soil temperature, relative humidity, air pressure, wind velocity, and solar radiation), and soil water content in different depths. ET0_ref was calculated in hourly time steps according to the standardized procedure after ASCE-EWRI (2005). Deviations between both datasets were calculated as ET0_lys-ET0_ref and

Correlation between experimental data of protonation of aromatic compounds at (+) atmospheric pressure photoionization and theoretically calculated enthalpies.

Science.gov (United States)

Ahmed, Arif; Lim, Dongwon; Choi, Cheol Ho; Kim, Sunghwan

2017-06-30

The theoretical enthalpy calculated from the overall protonation reaction (electron transfer plus hydrogen transfer) in positive-mode (+) atmospheric-pressure photoionization (APPI) was compared with experimental results for 49 aromatic compounds. A linear relationship was observed between the calculated ΔH and the relative abundance of the protonated peak. The parameter gives reasonable predictions for all the aromatic hydrocarbon compounds used in this study. A parameter is devised by combining experimental MS data and high-level theoretical calculations. A (+) APPI Q Exactive Orbitrap mass spectrometer was used to obtain MS data for each solution. B3LYP exchange-correlation functions with the standard 6-311+G(df,2p) basis set was used to perform density functional theory (DFT) calculations. All the molecules with ΔH toluene clusters produced protonated ions, regardless of the desolvation temperature. For molecules with ΔH >0, molecular ions were more abundant at typical APPI desolvation temperatures (300°C), while the protonated ions became comparable or dominant at higher temperatures (400°C). The toluene cluster size was an important factor when predicting the ionization behavior of aromatic hydrocarbon ions in (+) APPI. The data used in this study clearly show that the theoretically calculated reaction enthalpy (ΔH) of protonation with toluene dimers can be used to predict the protonation behavior of aromatic compounds. When compounds have a negative ΔH value, the types of ions generated for aromatic compounds could be very well predicted based on the ΔH value. The ΔH can explain overall protonation behavior of compounds with ΔH values >0. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Principal components analysis of protein structure ensembles calculated using NMR data

International Nuclear Information System (INIS)

Howe, Peter W.A.

2001-01-01

One important problem when calculating structures of biomolecules from NMR data is distinguishing converged structures from outlier structures. This paper describes how Principal Components Analysis (PCA) has the potential to classify calculated structures automatically, according to correlated structural variation across the population. PCA analysis has the additional advantage that it highlights regions of proteins which are varying across the population. To apply PCA, protein structures have to be reduced in complexity and this paper describes two different representations of protein structures which achieve this. The calculated structures of a 28 amino acid peptide are used to demonstrate the methods. The two different representations of protein structure are shown to give equivalent results, and correct results are obtained even though the ensemble of structures used as an example contains two different protein conformations. The PCA analysis also correctly identifies the structural differences between the two conformations

Identification of different coordination geometries by XAFS in copper(II) complexes with trimesic acid

Science.gov (United States)

Gaur, A.; Klysubun, W.; Soni, Balram; Shrivastava, B. D.; Prasad, J.; Srivastava, K.

2016-10-01

X-ray absorption spectroscopy (XAS) is very useful in revealing the information about geometric and electronic structure of a transition-metal absorber and thus commonly used for determination of metal-ligand coordination. But XAFS analysis becomes difficult if differently coordinated metal centers are present in a system. In the present investigation, existence of distinct coordination geometries around metal centres have been studied by XAFS in a series of trimesic acid Cu(II) complexes. The complexes studied are: Cu3(tma)2(im)6 8H2O (1), Cu3(tma)2(mim)6 17H2O (2), Cu3(tma)2(tmen)3 8.5H2O (3), Cu3(tma) (pmd)3 6H2O (ClO4)3 (4) and Cu3(tma)2 3H2O (5). These complexes have not only Cu metal centres with different coordination but in complexes 1-3, there are multiple coordination geometries present around Cu centres. Using XANES spectra, different coordination geometries present in these complexes have been identified. The variation observed in the pre-edge features and edge features have been correlated with the distortion of the specific coordination environment around Cu centres in the complexes. XANES spectra have been calculated for the distinct metal centres present in the complexes by employing ab-initio calculations. These individual spectra have been used to resolve the spectral contribution of the Cu centres to the particular XANES features exhibited by the experimental spectra of the multinuclear complexes. Also, the variation in the 4p density of states have been calculated for the different Cu centres and then correlated with the features originated from corresponding coordination of Cu. Thus, these spectral features have been successfully utilized to detect the presence of the discrete metal centres in a system. The inferences about the coordination geometry have been supported by EXAFS analysis which has been used to determine the structural parameters for these complexes.

The Positron-Electron Correlation Energy In ZnO Calculated With The Modified Single Wave Function Of Positron

International Nuclear Information System (INIS)

Chau Van Tao; Trinh Hoa Lang; Le Hoang Chien; Nguyen Huu Loc; Nguyen Anh Tuan

2011-01-01

Positron-electron correlation energy of the ZnO - positron system is studied on assumption that positron binds with the outer shell electrons of Zinc and Oxygen to form the pseudo ZnO - positron molecule before it annihilates with one of these electrons. In this work, the single wave function for positron is form by LCAO approximation and is modified according to the principle of linear superposition, and by using Variational Quantum Monte Carlo method (VQMC) [7] the correlation energy of this system is estimated with the value E c e-p = - 9.3 ± 1.1 eV. In the theoretical aspect it turns out that this result is more reasonable and closer to those of other methods [3] than the one which is done without modifying the wave function of positron [1]. To confirm this legitimate approach, however, the further calculations of positron annihilation rate in ZnO have to be carried out in our next work. (author)

Diversity of total and functional microbiome of anammox reactors fed with complex and synthetic nitrogen-rich wastewaters

DEFF Research Database (Denmark)

Gülay, Arda; Pellicer i Nàcher, Carles; Mutlu, Ayten Gizem

diversity than the bioreactors treating synthetic wastewaters inferred from observed OTUs0.03, Chao1, Shannon index and Phylogenetic distance calculations. Differences in total microbial diversity agreed with the ecological theory concerning the positive correlation between substrate complexity...

Electron correlation in highly-charged-ion collisions

International Nuclear Information System (INIS)

Hansen, J.P.; Taulbjerg, K.

1992-01-01

We have used the coupled-channel method to study the significance of electron correlation in the reaction mechanism for two-electron capture in C 5+ -He collisions. Two different sets of calculations were performed. While the static correlation energy was generally included in the calculations, further correlation effects were ignored in the first set of calculations. In the second set of calculations the so-called doubly excited symmetry basis (DESB) states were used to model the spatial electron correlation. The difference between the two sets of results is so profound that we can conclude that electron correlation plays an essential role in the reaction mechanism. The results of the DESB-based calculations are in good agreement with experimental data [Holt et al., Phys. Rev. A 43, 607 (1991)

Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

DEFF Research Database (Denmark)

Kupka, Teobald; Stachów, Michal; Kaminsky, Jakub

2013-01-01

, estimated from calculations with the family of polarizationconsistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and obtained with significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected......A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T) ), with affordable pcS-2 basis set and corresponding complete basis set results...... set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)/CBS and MP2/CBS levels from affordable CCSD(T)/pcS-2, MP2/pcS-2 and DFT/CBS calculations with pcS-n basis sets. The proposed method...

detectIR: a novel program for detecting perfect and imperfect inverted repeats using complex numbers and vector calculation.

Science.gov (United States)

Ye, Congting; Ji, Guoli; Li, Lei; Liang, Chun

2014-01-01

Inverted repeats are present in abundance in both prokaryotic and eukaryotic genomes and can form DNA secondary structures--hairpins and cruciforms that are involved in many important biological processes. Bioinformatics tools for efficient and accurate detection of inverted repeats are desirable, because existing tools are often less accurate and time consuming, sometimes incapable of dealing with genome-scale input data. Here, we present a MATLAB-based program called detectIR for the perfect and imperfect inverted repeat detection that utilizes complex numbers and vector calculation and allows genome-scale data inputs. A novel algorithm is adopted in detectIR to convert the conventional sequence string comparison in inverted repeat detection into vector calculation of complex numbers, allowing non-complementary pairs (mismatches) in the pairing stem and a non-palindromic spacer (loop or gaps) in the middle of inverted repeats. Compared with existing popular tools, our program performs with significantly higher accuracy and efficiency. Using genome sequence data from HIV-1, Arabidopsis thaliana, Homo sapiens and Zea mays for comparison, detectIR can find lots of inverted repeats missed by existing tools whose outputs often contain many invalid cases. detectIR is open source and its source code is freely available at: https://sourceforge.net/projects/detectir.

Synthesis of 2D polymeric dicyanamide bridged hexa-coordinated Cu(II) complex: Structural characterization, spectral studies and TDDFT calculation

Science.gov (United States)

Konar, Saugata; Saha, Urmila; Dolai, Malay; Chatterjee, Sudipta

2014-10-01

A rare 2D polymeric dicyanamide bridged hexa-coordinated copper(II) complex [Cu(L1‧)(μ1,5-dca)2]n (1) (L1‧ = 2-carboxypyrazine) has been synthesized from the reaction of Cu(NO3)2ṡ6H2O, 2-pyrazinecarbonitrile (L1) and sodium dicyanamide (Nadca) in methanolic medium. Single crystal X-ray analysis reveals that the complex has a 2D infinite zigzag chain structure in which copper(II) ions are bridged by single dicyanamide ligand in an end-to-end fashion. Such 2-carboxypyrazine can be obtained on the way of metal-assisted nitrile hydrolysis which well connected with Cu(NO3)2ṡ6H2O and dicyanamide (dca) to give rare 2D Cu(II) polymeric complex due to the flexibility in the coordination ability of the copper(II) ions within the polymeric chain. The geometry of the asymmetric unit of the complex was optimized in singlet state by DFT method with multilayer ONIOM model at doublet spin state accordance with repeating asymmetric unit only. The electronic spectrum of the complex is explained using TDDFT calculation.

Configuration and localization of the nipple-areola complex in men.

Science.gov (United States)

Beer, G M; Budi, S; Seifert, B; Morgenthaler, W; Infanger, M; Meyer, V E

2001-12-01

thorax: A = 2.4 cm + [0.09 x circumference of thorax (cm)], (r = 0.68). The best correlation to calculate the vertical distance B was found using the distance A and the length of the sternum: B = 1.2 cm + [0.28 x length of sternum (cm)] + [0.1 x circumference of thorax (cm)], (R = 0.50). In cases of bilateral absence, we recommend creating an oval nipple-areola complex in men. The appropriate localization can be calculated by means of two simple equations derived from the circumference of the thorax and the length of the sternum.

Complex reactor cell calculation by means of consecutive use of the one-dimensional algorithms based on the DSsub(n)-method

International Nuclear Information System (INIS)

Kalashnikov, A.G.; Elovskaya, L.F.; Glebov, A.P.; Kuznetsova, L.I.

1981-01-01

The technique for approximate calculation of the water cooled and moderated reactor cell based on using the DSn-method and the TESI-2S program for the BESM-6 computer in which the proposed technique is realized are described. The calculational technique is based on division of the reactor complex cell into simple one-dimensional cylindrical cells. Series of cells obtained that way is calculated beginning from the first one. After each cell calculation the macrocross sections are averaged over the cell vomome using the neutron spatial and energy distribution. The possibility of approximate account for neutron transport between the cells of the same rank by equating neutron fluxes on the cell boundary is supposed. The spatially and energy neutron flux distribution over cells is performed using the conditions of isotropic neutron reflection on the cell boundary. The results of the proposed technique approbation on the example of the ABV-1.5 reactor fuel assembly high accuracy and reliability of the employed algorithm [ru

cis-Acting Complex-Trait-Associated lincRNA Expression Correlates with Modulation of Chromosomal Architecture

Directory of Open Access Journals (Sweden)

Jennifer Yihong Tan

2017-02-01

Full Text Available Summary: Intergenic long noncoding RNAs (lincRNAs are the largest class of transcripts in the human genome. Although many have recently been linked to complex human traits, the underlying mechanisms for most of these transcripts remain undetermined. We investigated the regulatory roles of a high-confidence and reproducible set of 69 trait-relevant lincRNAs (TR-lincRNAs in human lymphoblastoid cells whose biological relevance is supported by their evolutionary conservation during recent human history and genetic interactions with other trait-associated loci. Their enrichment in enhancer-like chromatin signatures, interactions with nearby trait-relevant protein-coding loci, and preferential location at topologically associated domain (TAD boundaries provide evidence that TR-lincRNAs likely regulate proximal trait-relevant gene expression in cis by modulating local chromosomal architecture. This is consistent with the positive and significant correlation found between TR-lincRNA abundance and intra-TAD DNA-DNA contacts. Our results provide insights into the molecular mode of action by which TR-lincRNAs contribute to complex human traits. : Tan et al. identify and characterize 69 human complex trait/disease-associated lincRNAs in LCLs. They show that these loci are often associated with cis-regulation of gene expression and tend to be localized at TAD boundaries, suggesting that these lincRNAs may influence chromosomal architecture. Keywords: intergenic long noncoding RNA, lincRNA, GWAS, expression quantitative trait loci, eQTL, complex trait and disease, enhancer, cis-regulation, topologically associated domains, TAD

Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. II. A simplified implementation.

Science.gov (United States)

Tao, Guohua; Miller, William H

2012-09-28

An efficient time-dependent (TD) Monte Carlo (MC) importance sampling method has recently been developed [G. Tao and W. H. Miller, J. Chem. Phys. 135, 024104 (2011)] for the evaluation of time correlation functions using the semiclassical (SC) initial value representation (IVR) methodology. In this TD-SC-IVR method, the MC sampling uses information from both time-evolved phase points as well as their initial values, and only the "important" trajectories are sampled frequently. Even though the TD-SC-IVR was shown in some benchmark examples to be much more efficient than the traditional time-independent sampling method (which uses only initial conditions), the calculation of the SC prefactor-which is computationally expensive, especially for large systems-is still required for accepted trajectories. In the present work, we present an approximate implementation of the TD-SC-IVR method that is completely prefactor-free; it gives the time correlation function as a classical-like magnitude function multiplied by a phase function. Application of this approach to flux-flux correlation functions (which yield reaction rate constants) for the benchmark H + H(2) system shows very good agreement with exact quantum results. Limitations of the approximate approach are also discussed.

Linear analysis of degree correlations in complex networks

Indian Academy of Sciences (India)

Many real-world networks such as the protein–protein interaction networks and metabolic networks often display nontrivial correlations between degrees of vertices connected by edges. Here, we analyse the statistical methods used usually to describe the degree correlation in the networks, and analytically give linear ...

An efficient method to calculate excitation energy transfer in light-harvesting systems: application to the Fenna-Matthews-Olson complex

International Nuclear Information System (INIS)

Ritschel, Gerhard; Roden, Jan; Eisfeld, Alexander; Strunz, Walter T

2011-01-01

A master equation derived from non-Markovian quantum state diffusion is used to calculate the excitation energy transfer in the photosynthetic Fenna-Matthews-Olson pigment-protein complex at various temperatures. This approach allows us to treat spectral densities that explicitly contain the coupling to internal vibrational modes of the chromophores. Moreover, the method is very efficient and as a result the transfer dynamics can be calculated within about 1 min on a standard PC, making systematic investigations w.r.t. parameter variations tractable. After demonstrating that our approach is able to reproduce the results of the numerically exact hierarchical equations of motion approach, we show how the inclusion of vibrational modes influences the transfer. (paper)

A new method for calculating volumetric sweeps efficiency using streamline simulation concepts

International Nuclear Information System (INIS)

Hidrobo, E A

2000-01-01

One of the purposes of reservoir engineering is to quantify the volumetric sweep efficiency for optimizing reservoir management decisions. The estimation of this parameter has always been a difficult task. Until now, sweep efficiency correlations and calculations have been limited to mostly homogeneous 2-D cases. Calculating volumetric sweep efficiency in a 3-D heterogeneous reservoir becomes difficult due to inherent complexity of multiple layers and arbitrary well configurations. In this paper, a new method for computing volumetric sweep efficiency for any arbitrary heterogeneity and well configuration is presented. The proposed method is based on Datta-Gupta and King's formulation of streamline time-of-flight (1995). Given the fact that the time-of-flight reflects the fluid front propagation at various times, then the connectivity in the time-of-flight represents a direct measure of the volumetric sweep efficiency. The proposed approach has been applied to synthetic as well as field examples. Synthetic examples are used to validate the volumetric sweep efficiency calculations using the streamline time-of-flight connectivity criterion by comparison with analytic solutions and published correlations. The field example, which illustrates the feasibility of the approach for large-scale field applications, is from the north Robertson unit, a low permeability carbonate reservoir in west Texas

Complex-network description of thermal quantum states in the Ising spin chain

Science.gov (United States)

Sundar, Bhuvanesh; Valdez, Marc Andrew; Carr, Lincoln D.; Hazzard, Kaden R. A.

2018-05-01

We use network analysis to describe and characterize an archetypal quantum system—an Ising spin chain in a transverse magnetic field. We analyze weighted networks for this quantum system, with link weights given by various measures of spin-spin correlations such as the von Neumann and Rényi mutual information, concurrence, and negativity. We analytically calculate the spin-spin correlations in the system at an arbitrary temperature by mapping the Ising spin chain to fermions, as well as numerically calculate the correlations in the ground state using matrix product state methods, and then analyze the resulting networks using a variety of network measures. We demonstrate that the network measures show some traits of complex networks already in this spin chain, arguably the simplest quantum many-body system. The network measures give insight into the phase diagram not easily captured by more typical quantities, such as the order parameter or correlation length. For example, the network structure varies with transverse field and temperature, and the structure in the quantum critical fan is different from the ordered and disordered phases.

Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization.

Science.gov (United States)

Phillips, Jordan J; Peralta, Juan E

2012-09-11

Semilocal functionals generally yield poor magnetic exchange couplings for transition-metal complexes, typically overpredicting in magnitude the experimental values. Here we show that semilocal functionals evaluated nonself-consistently on densities from hybrid functionals can yield magnetic exchange couplings that are greatly improved with respect to their self-consistent semilocal values. Furthermore, when semilocal functionals are evaluated nonself-consistently on densities from a "half-and-half" hybrid, their errors with respect to experimental values can actually be lower than those from self-consistent calculations with standard hybrid functionals such as PBEh or TPSSh. This illustrates that despite their notoriously poor performance for exchange couplings, for many systems semilocal functionals are capable of delivering accurate relative energies for magnetic states provided that their electron delocalization error is corrected. However, while self-consistent calculations with hybrids uniformly improve results for all complexes, evaluating nonself-consistently with semilocal functionals does not give a balanced improvement for both ferro- and antiferromagnetically coupled complexes, indicating that there is more at play with the overestimation problem than simply the delocalization error. Additionally, we show that for some systems the conventional wisdom of choice of exchange functional mattering more than correlation does not hold. This combined with results from the nonself-consistent calculations provide insight on clarifying the relative roles of exchange, correlation, and delocalization in calculating magnetic exchange coupling parameters in Kohn-Sham Density Functional Theory.

Theoretical and technical fundamentals of pressing porous powder articles of the complex shape

International Nuclear Information System (INIS)

Reut, O.; Piatsiushyk, Y.; Makarchuk, D.; Yakubouski, A.

2001-01-01

Intensification of technological processes, limited by the square of the surface of an active element porous powder field, is possible at the expense of magnification of the square of the surface of the latter by its addition. Thus the overall dimensions of such skew field are preserved. The analytical dependence of the factor of magnification of the surface K on geometrical parameters of a powder article of the complex shape is obtained. The optimization of these parameters in view of technological limitations for the maximization of K is carried out. The technique of calculating of the intense - deformed state of the powder skew field of the complex geometrical shape in the isostatic pressing is developed. The basic correlation permitting to calculate strain and deformation fields when pressing are gained. The technique of dry isostatic pressing of the article of the complex shape and the corresponding deforming instrument are developed. (author)

Comparison of calculated and experimentally determined SID of CP and AA in complex diets differing in AA contents for grower finisher pigs.

Science.gov (United States)

Büsing, K; Berk, A; Müller, S; Kieckhäven, S; Krüger, K; Zeyner, A

2017-10-01

In practice, the content of standardized ileal digestible AA in complex feeds for pigs is calculated on the basis of tabulated values for individual feedstuffs. It comes into question, however, whether this truly reflects an accurate content based upon the estimate made for the individual feedstuffs. The objective of this study was to compare standardized ileal digestibility (SID) of crude protein (CP) and selected AA in complex feeds for grower and finisher pigs either calculated or experimentally determined. Six diets with increasing AA levels were prepared for grower (BW from 30 to 70 kg) and finisher (BW from 70 to 120 kg) feed. Crystalline L-lys, DL-met and L-thr were added to both diets, L-trp and L-val only to the grower feed. SID of both CP and AA was calculated from feed tables and experimentally determined in six adult minipigs (MINILEWE) with ileorectal anastomosis. With increasing AA levels, experimentally determined SID of supplemented AA increased (p AA via tabulated values for individual feedstuffs, however, seems to be acceptable for practical use. Journal of Animal Physiology and Animal Nutrition © 2017 Blackwell Verlag GmbH.

Orthogonalization of correlated states

International Nuclear Information System (INIS)

Fantoni, S.; Pandharipande, V.R.

1988-01-01

A scheme for orthogonalizing correlated states while preserving the diagonal matrix elements of the Hamiltonian is developed. Conventional perturbation theory can be used with the orthonormal correlated basis obtained from this scheme. Advantages of using orthonormal correlated states in calculations of the response function and correlation energy are discussed

RATIONAL AGGREGATION OF THE PRODUCTION LIST OF THE ECONOMIC MODEL WITH THE DETAILED TIMBER COMPLEX (ASSESSMENT ON THE BASE OF THE EXPERIMENTAL CALCULATIONS

Directory of Open Access Journals (Sweden)

Mkrtchyan G. M.

2015-09-01

Full Text Available The main principle of developing specialized model complexes is based on the approach when the detailed description of the object (the core, the main body is added by the description of the context. In addition to the above, the core of the system can be made up in turns by objects picked up from the context. Developing the models on separate subsystems of the economy, presented in details in the basic model, leads to creation of problems (equations with many variables and parameters where for the specific goals of analysis (and forecasting it is not at all obligatory to use the full-scale model. Such redundancy is unnecessary while using this model for scenario calculations in the context of “branch ” problems. The authors provide experimental calculations which allow evaluating the influence of aggregation on resulting information. Average year growth rates of production by branches of timber complex are considered as resulting information. Closeness of decisions on these indicators proves the hypothesis about possibility and rationality of such aggregation of the economic context for the timber complex.

The contribution of Diamond Light Source to the study of strongly correlated electron systems and complex magnetic structures.

Science.gov (United States)

Radaelli, P G; Dhesi, S S

2015-03-06

We review some of the significant contributions to the field of strongly correlated materials and complex magnets, arising from experiments performed at the Diamond Light Source (Harwell Science and Innovation Campus, Didcot, UK) during the first few years of operation (2007-2014). We provide a comprehensive overview of Diamond research on topological insulators, multiferroics, complex oxides and magnetic nanostructures. Several experiments on ultrafast dynamics, magnetic imaging, photoemission electron microscopy, soft X-ray holography and resonant magnetic hard and soft X-ray scattering are described. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

Does complexity matter? Meta-analysis of learner performance in artificial grammar tasks.

Science.gov (United States)

Schiff, Rachel; Katan, Pesia

2014-01-01

Complexity has been shown to affect performance on artificial grammar learning (AGL) tasks (categorization of test items as grammatical/ungrammatical according to the implicitly trained grammar rules). However, previously published AGL experiments did not utilize consistent measures to investigate the comprehensive effect of grammar complexity on task performance. The present study focused on computerizing Bollt and Jones's (2000) technique of calculating topological entropy (TE), a quantitative measure of AGL charts' complexity, with the aim of examining associations between grammar systems' TE and learners' AGL task performance. We surveyed the literature and identified 56 previous AGL experiments based on 10 different grammars that met the sampling criteria. Using the automated matrix-lift-action method, we assigned a TE value for each of these 10 previously used AGL systems and examined its correlation with learners' task performance. The meta-regression analysis showed a significant correlation, demonstrating that the complexity effect transcended the different settings and conditions in which the categorization task was performed. The results reinforced the importance of using this new automated tool to uniformly measure grammar systems' complexity when experimenting with and evaluating the findings of AGL studies.

Ruthenium(II) bipyridine complexes bearing new keto-enol azoimine ligands: synthesis, structure, electrochemistry and DFT calculations.

Science.gov (United States)

Al-Noaimi, Mousa; Awwadi, Firas F; Mansi, Ahmad; Abdel-Rahman, Obadah S; Hammoudeh, Ayman; Warad, Ismail

2015-01-25

The novel azoimine ligand, Ph-NH-N=C(COCH3)-NHPh(C≡CH) (H2L), was synthesized and its molecular structure was determined by X-ray crystallography. Catalytic hydration of the terminal acetylene of H2L in the presence of RuCl3·3H2O in ethanol at reflux temperature yielded a ketone (L1=Ph-N=N-C(COCH3)=N-Ph(COCH3) and an enol (L2=Ph-N=N-C(COCH3)=N-PhC(OH)=CH2) by Markovnikov addition of water. Two mixed-ligand ruthenium complexes having general formula, trans-[Ru(bpy)(Y)Cl2] (1-2) (where Y=L1 (1) and Y=L2 (2), bpy is 2.2'-bipyrdine) were achieved by the stepwise addition of equimolar amounts of (H2L) and bpy ligands to RuCl3·3H2O in absolute ethanol. Theses complexes were characterized by elemental analyses and spectroscopic (IR, UV-Vis, and NMR (1D (1)H NMR, (13)C NMR, (DEPT-135), (DEPT-90), 2D (1)H-(1)H and (13)C-(1)H correlation (HMQC) spectroscopy)). The two complexes exhibit a quasi-reversible one electron Ru(II)/Ru(III) oxidation couple at 604 mV vs. ferrocene/ferrocenium (Cp2Fe(0/+)) couple along with one electron ligand reduction at -1010 mV. The crystal structure of complex 1 showed that the bidentate ligand L1 coordinates to Ru(II) by the azo- and imine-nitrogen donor atoms. The complex adopts a distorted trans octahedral coordination geometry of chloride ligands. The electronic spectra of 1 and 1+ in dichloromethane have been modeled by time-dependent density functional theory (TD-DFT). Copyright © 2014 Elsevier B.V. All rights reserved.

Complex chemistry

International Nuclear Information System (INIS)

Kim, Bong Gon; Kim, Jae Sang; Kim, Jin Eun; Lee, Boo Yeon

2006-06-01

This book introduces complex chemistry with ten chapters, which include development of complex chemistry on history coordination theory and Warner's coordination theory and new development of complex chemistry, nomenclature on complex with conception and define, chemical formula on coordination compound, symbol of stereochemistry, stereo structure and isomerism, electron structure and bond theory on complex, structure of complex like NMR and XAFS, balance and reaction on solution, an organo-metallic chemistry, biology inorganic chemistry, material chemistry of complex, design of complex and calculation chemistry.

Application of the Bowring correlation for calculating the critical heat flux

International Nuclear Information System (INIS)

Borges, R.C.; Freitas, R.L.

1986-01-01

The evaluation of the critical heat flux is of great importance for the nuclear reactor project, because it permits the verification of the safety margin with respect to fuel rod damage. This work presents a comparison of the original critical heat flux correlation proposed by Bowring with an alternative form derived from it presented in several papers. Very different results have been encountered from the application of the two correlation forms. Therefore, a criterious choice of the correlation form must be done avoid the violation of the project's safety margin. (Author) [pt

Electron-electron correlation in two-photon double ionization of He-like ions

Science.gov (United States)

Hu, S. X.

2018-01-01

Electron correlation plays a crucial role in quantum many-body physics ranging from molecular bonding and strong-field-induced multielectron ionization, to superconducting in materials. Understanding the dynamic electron correlation in the photoionization of relatively simple quantum three-body systems, such as He and He-like ions, is an important step toward manipulating complex systems through photoinduced processes. Here we have performed ab initio investigations of two-photon double ionization (TPDI) of He and He-like ions (L i+,B e2 + , and C4 +) exposed to intense attosecond x-ray pulses. Results from such fully correlated quantum calculations show weaker and weaker electron correlation effects in TPDI spectra as the ionic charge increases, which is opposite to the intuition that the absolute increase of correlation in the ground state should lead to more equal energy sharing in photoionization. These findings indicate that the final-state electron-electron correlation ultimately determines the energy sharing of the two ionized electrons in TPDI.

Leading relativistic corrections for atomic P states calculated with a finite-nuclear-mass approach and all-electron explicitly correlated Gaussian functions

Science.gov (United States)

Stanke, Monika; Bralin, Amir; Bubin, Sergiy; Adamowicz, Ludwik

2018-01-01

In this work we report progress in the development and implementation of quantum-mechanical methods for calculating bound ground and excited states of small atomic systems. The work concerns singlet states with the L =1 total orbital angular momentum (P states). The method is based on the finite-nuclear-mass (non-Born-Oppenheimer; non-BO) approach and the use of all-particle explicitly correlated Gaussian functions for expanding the nonrelativistic wave function of the system. The development presented here includes derivation and implementation of algorithms for calculating the leading relativistic corrections for singlet states. The corrections are determined in the framework of the perturbation theory as expectation values of the corresponding effective operators using the non-BO wave functions. The method is tested in the calculations of the ten lowest 1P states of the helium atom and the four lowest 1P states of the beryllium atom.

Fluoridonitrosyl complexes of technetium(I) and technetium(II). Synthesis, characterization, reactions, and DFT calculations.

Science.gov (United States)

Balasekaran, Samundeeswari Mariappan; Spandl, Johann; Hagenbach, Adelheid; Köhler, Klaus; Drees, Markus; Abram, Ulrich

2014-05-19

A mixture of [Tc(NO)F5](2-) and [Tc(NO)(NH3)4F](+) is formed during the reaction of pertechnetate with acetohydroxamic acid (Haha) in aqueous HF. The blue pentafluoridonitrosyltechnetate(II) has been isolated in crystalline form as potassium and rubidium salts, while the orange-red ammine complex crystallizes as bifluoride or PF6(-) salts. Reactions of [Tc(NO)F5](2-) salts with HCl give the corresponding [Tc(NO)Cl4/5](-/2-) complexes, while reflux in neat pyridine (py) results in the formation of the technetium(I) cation [Tc(NO)(py)4F](+), which can be crystallized as hexafluoridophosphate. The same compound can be synthesized directly from pertechnetate, Haha, HF, and py or by a ligand-exchange procedure starting from [Tc(NO)(NH3)4F](HF2). The technetium(I) cation [Tc(NO)(NH3)4F](+) can be oxidized electrochemically or by the reaction with Ce(SO4)2 to give the corresponding Tc(II) compound [Tc(NO)(NH3)4F](2+). The fluorido ligand in [Tc(NO)(NH3)4F](+) can be replaced by CF3COO(-), leaving the "[Tc(NO)(NH3)4](2+) core" untouched. The experimental results are confirmed by density functional theory calculations on [Tc(NO)F5](2-), [Tc(NO)(py)4F](+), [Tc(NO)(NH3)4F](+), and [Tc(NO)(NH3)4F](2+).

Correlation between pre-treatment quasispecies complexity and treatment outcome in chronic HCV genotype 3a.

LENUS (Irish Health Repository)

Moreau, Isabelle

2012-02-03

Pre-treatment HCV quasispecies complexity and diversity may predict response to interferon based anti-viral therapy. The objective of this study was to retrospectively (1) examine temporal changes in quasispecies prior to the start of therapy and (2) investigate extensively quasispecies evolution in a group of 10 chronically infected patients with genotype 3a, treated with pegylated alpha2a-Interferon and ribavirin. The degree of sequence heterogeneity within the hypervariable region 1 was assessed by analyzing 20-30 individual clones in serial serum samples. Genetic parameters, including amino acid Shannon entropy, Hamming distance and genetic distance were calculated for each sample. Treatment outcome was divided into (1) sustained virological responders (SVR) and (2) treatment failure (TF). Our results indicate, (1) quasispecies complexity and diversity are lower in the SVR group, (2) quasispecies vary temporally and (3) genetic heterogeneity at baseline can be use to predict treatment outcome. We discuss the results from the perspective of replicative homeostasis.

Correlations in charged bosons systems

International Nuclear Information System (INIS)

Almeida Caparica, A. de.

1985-02-01

The two and three-dimensional charge Bose gas have been studied. In the bidimensional case two different types of interaction were considered: l/r and l n(r). The method of self-consistent-field was applied to these systems, which takes into account the short range correlations between the bosons through a local-field correction. By using self-consistent numerical calculations, the structure factor S(k → ) was determined. The pair-correlation function, the ground-state energy, the pressure of the gas and the spectrum of elementary excitations were obtained from S (k → ). The screening density induced by a fixed charged impurity was calculated. In the high-density limit our calculations reproduce the results given by Bogoliubov's perturbation theory. In the intermediate-density region, corresponding to the strongly coupled systems, the results are in very good agreement with calculations based on HNC approximation as well as Monte Carlo method. The results are compared in several situations with RPA results showing that the self-consistent method is much more accurate. The two-dimensional systems showed to be more correlated than the three-dimensional systems showed to be more correlated than the three-dimensional one; the gas with interaction l/r is also more correlated than the logarithmic one at high densities, but it begins to be less correlated than this one in the low-density region. The thermodynamic functions of the two and three-dimensional systems at finite temperatures near absolute zero are calculated based upon the gas excitation spectra at zero temperature. (author)

The physics of communicability in complex networks

International Nuclear Information System (INIS)

Estrada, Ernesto; Hatano, Naomichi; Benzi, Michele

2012-01-01

A fundamental problem in the study of complex networks is to provide quantitative measures of correlation and information flow between different parts of a system. To this end, several notions of communicability have been introduced and applied to a wide variety of real-world networks in recent years. Several such communicability functions are reviewed in this paper. It is emphasized that communication and correlation in networks can take place through many more routes than the shortest paths, a fact that may not have been sufficiently appreciated in previously proposed correlation measures. In contrast to these, the communicability measures reviewed in this paper are defined by taking into account all possible routes between two nodes, assigning smaller weights to longer ones. This point of view naturally leads to the definition of communicability in terms of matrix functions, such as the exponential, resolvent, and hyperbolic functions, in which the matrix argument is either the adjacency matrix or the graph Laplacian associated with the network. Considerable insight on communicability can be gained by modeling a network as a system of oscillators and deriving physical interpretations, both classical and quantum-mechanical, of various communicability functions. Applications of communicability measures to the analysis of complex systems are illustrated on a variety of biological, physical and social networks. The last part of the paper is devoted to a review of the notion of locality in complex networks and to computational aspects that by exploiting sparsity can greatly reduce the computational efforts for the calculation of communicability functions for large networks.

Synthesis, physicochemical characterization, DFT calculation and biological activities of Fe(III) and Co(II)-omeprazole complexes. Potential application in the Helicobacter pylori eradication

Science.gov (United States)

Russo, Marcos G.; Vega Hissi, Esteban G.; Rizzi, Alberto C.; Brondino, Carlos D.; Salinas Ibañez, Ángel G.; Vega, Alba E.; Silva, Humberto J.; Mercader, Roberto; Narda, Griselda E.

2014-03-01

The reaction between the antiulcer agent omeprazole (OMZ) with Fe(III) and Co(II) ions was studied, observing a high ability to form metal complexes. The isolated microcrystalline solid complexes were characterized by elemental analysis, X-ray powder diffraction (XRPD), Scanning Electron Microscopy (SEM), magnetic measurements, thermal study, FTIR, UV-Visible, Mössbauer, electronic paramagnetic resonance (EPR), and DFT calculations. The metal-ligand ratio for both complexes was 1:2 determined by elemental and thermal analysis. FTIR spectroscopy showed that OMZ acts as a neutral bidentate ligand through the pyridinic nitrogen of the benzimidazole ring and the oxygen atom of the sulfoxide group, forming a five-membered ring chelate. Electronic, Mössbauer, and EPR spectra together with magnetic measurements indicate a distorted octahedral geometry around the metal ions, where the coordination sphere is completed by two water molecules. SEM and XRPD were used to characterize the morphology and the crystal nature of the complexes. The most favorable conformation for the Fe(III)-OMZ and Co(II)-OMZ complexes was obtained by DFT calculations by using B3LYP/6-31G(d)&LanL2DZ//B3LYP/3-21G(d)&LanL2DZ basis set. Studies of solubility along with the antibacterial activity against Helicobacter pylori for OMZ and its Co(II) and Fe(III) complexes are also reported. Free OMZ and both metal complexes showed antibacterial activity against H. pylori. Co(II)-OMZ presented a minimal inhibitory concentration ˜32 times lower than that of OMZ and ˜65 lower than Fe(III)-OMZ, revealing its promising potential use for the treatment of gastric pathologies associated with the Gram negative bacteria. The morphological changes observed in the cell membrane of the bacteria after the incubation with the metal-complexes were also analyzed by SEM microscopy. The antimicrobial activity of the complexes was proved by the viability test.

X-ray diffraction, inelastic neutron scattering (INS) and infrared (IR) studies on 2:1 hexamethylbenzene (HMB)-tetracyanoethylene (TCNE) complex

Energy Technology Data Exchange (ETDEWEB)

Pawlukojc, A. [Joint Institute for Nuclear Research, 141980 Dubna (Russian Federation); Institute of Nuclear Chemistry and Technology, ul. Dorodna 16, 03-195 Warsaw (Poland); Sawka-Dobrowolska, W. [Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland); Bator, G. [Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland); Sobczyk, L. [Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland)], E-mail: sobczyk@chem.uni.wroc.pl; Grech, E. [Institute of Chemistry and Environmental Protection, Szczecin University of Technology, Piastow Al. 12, 71-065 Szczecin (Poland); Nowicka-Scheibe, J. [Institute of Chemistry and Environmental Protection, Szczecin University of Technology, Piastow Al. 12, 71-065 Szczecin (Poland)

2006-09-11

The structure of the 2:1 hexamethylbenzene (HMB)-tetracyanoethylene (TCNE) complex was determined at 100 K. In the crystalline lattice the molecules of HMB (D) and TCNE (A) are arranged in DDADDADD stacks along the b-axis. Based on the red shift of the {nu}(C{identical_to}N) IR frequencies the charge transfer (CT) degree (Z) was estimated to be equal to 0.14. It is markedly higher than that for the complex of HMB with tetracyanoquinodimethane (TCNQ) for which Z = 0.06. The analysis of vibrational modes connected with torsional motion in the low frequency region was performed based on the inelastic neutron scattering (INS) experiments and DFT theoretical calculations. The correlation between {nu} {sub exp}/{nu} {sub calc} and {nu} {sub calc} shows a deviation of experimental values from calculated ones. It is the higher the lower is the frequency of the analysed mode. The comparison of correlations for neat HMB and its complexes with TCNQ and TCNE suggests that some role in decreasing the barrier to rotation can be played by the charge transfer between D and A molecules.

X-ray diffraction, inelastic neutron scattering (INS) and infrared (IR) studies on 2:1 hexamethylbenzene (HMB)-tetracyanoethylene (TCNE) complex

International Nuclear Information System (INIS)

Pawlukojc, A.; Sawka-Dobrowolska, W.; Bator, G.; Sobczyk, L.; Grech, E.; Nowicka-Scheibe, J.

2006-01-01

The structure of the 2:1 hexamethylbenzene (HMB)-tetracyanoethylene (TCNE) complex was determined at 100 K. In the crystalline lattice the molecules of HMB (D) and TCNE (A) are arranged in DDADDADD stacks along the b-axis. Based on the red shift of the ν(C≡N) IR frequencies the charge transfer (CT) degree (Z) was estimated to be equal to 0.14. It is markedly higher than that for the complex of HMB with tetracyanoquinodimethane (TCNQ) for which Z = 0.06. The analysis of vibrational modes connected with torsional motion in the low frequency region was performed based on the inelastic neutron scattering (INS) experiments and DFT theoretical calculations. The correlation between ν exp /ν calc and ν calc shows a deviation of experimental values from calculated ones. It is the higher the lower is the frequency of the analysed mode. The comparison of correlations for neat HMB and its complexes with TCNQ and TCNE suggests that some role in decreasing the barrier to rotation can be played by the charge transfer between D and A molecules

X-ray diffraction, inelastic neutron scattering (INS) and infrared (IR) studies on 2:1 hexamethylbenzene (HMB) tetracyanoethylene (TCNE) complex

Science.gov (United States)

Pawlukojć, A.; Sawka-Dobrowolska, W.; Bator, G.; Sobczyk, L.; Grech, E.; Nowicka-Scheibe, J.

2006-09-01

The structure of the 2:1 hexamethylbenzene (HMB)-tetracyanoethylene (TCNE) complex was determined at 100 K. In the crystalline lattice the molecules of HMB (D) and TCNE (A) are arranged in DDADDADD stacks along the b-axis. Based on the red shift of the ν(C tbnd N) IR frequencies the charge transfer (CT) degree ( Z) was estimated to be equal to 0.14. It is markedly higher than that for the complex of HMB with tetracyanoquinodimethane (TCNQ) for which Z = 0.06. The analysis of vibrational modes connected with torsional motion in the low frequency region was performed based on the inelastic neutron scattering (INS) experiments and DFT theoretical calculations. The correlation between νexp/ νcalc and νcalc shows a deviation of experimental values from calculated ones. It is the higher the lower is the frequency of the analysed mode. The comparison of correlations for neat HMB and its complexes with TCNQ and TCNE suggests that some role in decreasing the barrier to rotation can be played by the charge transfer between D and A molecules.

Computational Study on Mössbauer Isomer Shifts of Some Organic-neptunium (IV Complexes

Directory of Open Access Journals (Sweden)

Masashi Kaneko

2015-12-01

Full Text Available Relativistic DFT calculations are applied to some organo-neptunium (IV complexes, Cp3NpIVX (Cp = η5-C5H5; X = BH4, Cl, OtBu, Ph, nBu, in order to understand their bonding properties between Np and the ligands. We employ scalar-relativistic ZORA Hamiltonian with all-electron basis set (SARC. The calculated electron densities at Np nucleus position in the complexes at B2PLYP / SARC theory strongly correlate to the experimental Mössbauer isomer shifts of 237Np system. The result of bond overlap population analysis indicates that the bonding strength decreases in order of X = BH4, Cl, OtBu, Ph and nBu. The tendency depends on the degree of the covalent interaction between Np 5f-electron and X ligand. It is suggested that it is important to estimate the bonding contribution of 5f-orbital to understand the electronic state for organo-actinide complexes.

Reliability of Structural Systems with Correlated Elements

DEFF Research Database (Denmark)

Thoft-Christensen, Palle; Sørensen, John Dalsgaard

1982-01-01

Calculation of the probability of failure of a system with correlation members is usually a difficult and time-consuming numerical problem. However, for some types of systems with equally correlated elements this calculation can be performed in a simple way. This has suggested two new methods bas...... on so-called average and equivalent correlation coefficients. By using these methods approximate values for the probability of failure can easily be calculated. The accuracy of these methods is illustrated with examples....

Bunched black (and grouped grey) swans: Dissipative and non-dissipative models of correlated extreme fluctuations in complex geosystems

Science.gov (United States)

Watkins, N. W.

2013-01-01

I review the hierarchy of approaches to complex systems, focusing particularly on stochastic equations. I discuss how the main models advocated by the late Benoit Mandelbrot fit into this classification, and how they continue to contribute to cross-disciplinary approaches to the increasingly important problems of correlated extreme events and unresolved scales. The ideas have broad importance, with applications ranging across science areas as diverse as the heavy tailed distributions of intense rainfall in hydrology, after which Mandelbrot named the "Noah effect"; the problem of correlated runs of dry summers in climate, after which the "Joseph effect" was named; and the intermittent, bursty, volatility seen in finance and fluid turbulence.

Possibilities of application of perfect solution model to calculation of equilibrium composition of complex carbonitrides and their solubility in steels

International Nuclear Information System (INIS)

Gol'dshtejn, M.I.; Popov, V.V.; Cheremnykh, V.G.

1980-01-01

Using the Fe-Nb-V-C-N and Fe-Ti-V-C-N systems' low carbon steels, the earlier suggested model of perfect solid solutions has been experimentally researched. Also studied has been the feasibility to calculate the composition of carbonitrides in steels by the derived equations, that comprise, as parameters, products of respective compounds' solubility and coefficients of components interaction in iron-based solid solutions. A conclusion is drawn that perfect solutions models may be used adequately for complex carbonitrides like Nbsub(p)Vsub(1-p)Csub(q)Nsub(1-q) and Tisub(p)Vsub(1-p)Csub(q)Nsub(1-q) during the calculations of their equilibrium composition and solubility in steels

Synthesis, spectroscopic, DFT calculations and biological activity studies of ruthenium carbonyl complexes with 2-picolinic acid and a secondary ligand

Science.gov (United States)

Shohayeb, Shahera M.; Mohamed, Rania G.; Moustafa, H.; El-Medani, Samir M.

2016-09-01

Thermal reaction of [Ru3(CO)12] with 2-picolinic acid (Hpic) in the absence and presence of a secondary ligand (pyridine, Py, bipyridine, Bipy, or thiourea, Tu) was investigated. Four complexes with molecular formulae: [Ru(CO)3(Hpic)], 1, [Ru2(CO)5(Hpic)(Py)], 2, [Ru2(CO)5(Hpic)(Tu)], 3 and [Ru2(CO)4(Hpic)(Bipy)], 4, were isolated. All complexes were characterized based on elemental analyses, IR, 1H NMR, magnetic studies, mass spectrometry and thermal analysis. The ligand and its complexes have been screened for antibacterial activities. Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p)_ level of theory have been carried out to investigate the equilibrium geometry of the ligands. The optimized geometry parameters of the complexes were evaluated using B3LYP method and LANL2DZ basis set. The extent of natural charge population (core, valence and rydberg), exact electronic configuration, total Lewis and total non-Lewis are estimated and discussed in terms of natural bond orbitals (NBO) analysis.

Short-range correlations with pseudopotentials

International Nuclear Information System (INIS)

Osman, A.

1976-01-01

Short-range correlations in nuclei are considered on an unitary-model operator approach. Short-range pseudopotentials have been added to achieve healing in the correlated wave functions. With the introduction of the pseudopotentials, correlated basis wave functions are constructed. The matrix element for effective interaction in nuclei is developed. The required pseudopotentials have been calculated for the Hamda-Johnston, Yale and Reid potentials and for the nuclear nucleon-nucleon potential A calculated by us according to meson exchange between nucleons. (Osman, A.)

Exchange coupling and magnetic anisotropy in a family of bipyrimidyl radical-bridged dilanthanide complexes: density functional theory and ab initio calculations.

Science.gov (United States)

Zhang, Yi-Quan; Luo, Cheng-Lin; Zhang, Qiang

2014-05-05

The origin of the magnetic anisotropy energy barriers in a series of bpym(-) (bpym = 2,2'-bipyrimidine) radical-bridged dilanthanide complexes [(Cp*2Ln)2(μ-bpym)](+) [Cp* = pentamethylcyclopentadienyl; Ln = Gd(III) (1), Tb(III) (2), Dy(III) (3), Ho(III) (4), Er(III) (5)] has been explored using density functional theory (DFT) and ab initio methods. DFT calculations show that the exchange coupling between the two lanthanide ions for each complex is very weak, but the antiferromagnetic Ln-bpym(-) couplings are strong. Ab initio calculations show that the effective energy barrier of 2 or 3 mainly comes from the contribution of a single Tb(III) or Dy(III) fragment, which is only about one third of a single Ln energy barrier. For 4 or 5, however, both of the two Ho(III) or Er(III) fragments contribute to the total energy barrier. Thus, it is insufficient to only increase the magnetic anisotropy energy barrier of a single Ln ion, while enhancing the Ln-bpym(-) couplings is also very important. Copyright © 2014 Wiley Periodicals, Inc.

Electron-impact excitation of complex atoms and ions

International Nuclear Information System (INIS)

Burke, P.G.; Burke, V.M.; Dunseath, K.M.

1994-01-01

A new R-matrix approach for calculating cross sections and rate coefficients for electron-impact excitation of complex atoms and ions is described. This approach, based on an expansion of the total wavefunction in target configurations rather than in individual target states and taking advantage of the special status of the scattered electron in the collisional wavefunction, enables the angular integrals to be performed very much more efficiently than hitherto. It also enables electron correlation effects in the target and in the electron-target collision complex to be treated consistently, eliminating pseudo-resonances which have caused serious difficulties in some earlier work. A major new program package RMATRIX II has been written that implements this approach and, as an example, electron-impact excitation of Fe 2+ is considered where the four target configurations 3d 6 , 3d 5 4s, 3d 5 4p and 3d 5 4d are retained in the expansion of the total wavefunction. RMATRIX II is compared with the standard R-matrix program package and is found to be much more efficient showing that accurate electron scattering calculations involving complex targets, such as the astrophysically important low ionization stages of iron-peak elements, are now possible. (author)

SCHEMA computational design of virus capsid chimeras: calibrating how genome packaging, protection, and transduction correlate with calculated structural disruption.

Science.gov (United States)

Ho, Michelle L; Adler, Benjamin A; Torre, Michael L; Silberg, Jonathan J; Suh, Junghae

2013-12-20

Adeno-associated virus (AAV) recombination can result in chimeric capsid protein subunits whose ability to assemble into an oligomeric capsid, package a genome, and transduce cells depends on the inheritance of sequence from different AAV parents. To develop quantitative design principles for guiding site-directed recombination of AAV capsids, we have examined how capsid structural perturbations predicted by the SCHEMA algorithm correlate with experimental measurements of disruption in seventeen chimeric capsid proteins. In our small chimera population, created by recombining AAV serotypes 2 and 4, we found that protection of viral genomes and cellular transduction were inversely related to calculated disruption of the capsid structure. Interestingly, however, we did not observe a correlation between genome packaging and calculated structural disruption; a majority of the chimeric capsid proteins formed at least partially assembled capsids and more than half packaged genomes, including those with the highest SCHEMA disruption. These results suggest that the sequence space accessed by recombination of divergent AAV serotypes is rich in capsid chimeras that assemble into 60-mer capsids and package viral genomes. Overall, the SCHEMA algorithm may be useful for delineating quantitative design principles to guide the creation of libraries enriched in genome-protecting virus nanoparticles that can effectively transduce cells. Such improvements to the virus design process may help advance not only gene therapy applications but also other bionanotechnologies dependent upon the development of viruses with new sequences and functions.

Analytic matrix elements with shifted correlated Gaussians

DEFF Research Database (Denmark)

Fedorov, D. V.

2017-01-01

Matrix elements between shifted correlated Gaussians of various potentials with several form-factors are calculated analytically. Analytic matrix elements are of importance for the correlated Gaussian method in quantum few-body physics.......Matrix elements between shifted correlated Gaussians of various potentials with several form-factors are calculated analytically. Analytic matrix elements are of importance for the correlated Gaussian method in quantum few-body physics....

Radar Signature Calculation Facility

Data.gov (United States)

Federal Laboratory Consortium — FUNCTION: The calculation, analysis, and visualization of the spatially extended radar signatures of complex objects such as ships in a sea multipath environment and...

Measuring and calculational complex on the base of multi-detector system and the kinetics parametrs by the method of neutron pulsed source

International Nuclear Information System (INIS)

Veselova, G.P.; Grachev, A.V.; Ivanova, N.K.

1985-01-01

Description of hardware of a measuring and calculation complex (MCC) designed for measuring neutron-physical characteristics of a reactor by the neutron pulsed method simultaneously from 8 detectors and the MERA-60 computer software used by MCC for measuring dependences of neutron generation and life time on the reactivity change is presented. The complex serviceability is tested at one of the PEI physical stands. MCC operation during a year has demonstrated its high reliability and a possibility of being used both for pulsed and other methods for investigating physical stands without introduction of supplementary equipment

Spectral correlation functions of the sum of two independent complex Wishart matrices with unequal covariances

International Nuclear Information System (INIS)

Akemann, Gernot; Checinski, Tomasz; Kieburg, Mario

2016-01-01

We compute the spectral statistics of the sum H of two independent complex Wishart matrices, each of which is correlated with a different covariance matrix. Random matrix theory enjoys many applications including sums and products of random matrices. Typically ensembles with correlations among the matrix elements are much more difficult to solve. Using a combination of supersymmetry, superbosonisation and bi-orthogonal functions we are able to determine all spectral k -point density correlation functions of H for arbitrary matrix size N . In the half-degenerate case, when one of the covariance matrices is proportional to the identity, the recent results by Kumar for the joint eigenvalue distribution of H serve as our starting point. In this case the ensemble has a bi-orthogonal structure and we explicitly determine its kernel, providing its exact solution for finite N . The kernel follows from computing the expectation value of a single characteristic polynomial. In the general non-degenerate case the generating function for the k -point resolvent is determined from a supersymmetric evaluation of the expectation value of k ratios of characteristic polynomials. Numerical simulations illustrate our findings for the spectral density at finite N and we also give indications how to do the asymptotic large- N analysis. (paper)

A unitary correlation operator method

International Nuclear Information System (INIS)

Feldmeier, H.; Neff, T.; Roth, R.; Schnack, J.

1997-09-01

The short range repulsion between nucleons is treated by a unitary correlation operator which shifts the nucleons away from each other whenever their uncorrelated positions are within the repulsive core. By formulating the correlation as a transformation of the relative distance between particle pairs, general analytic expressions for the correlated wave functions and correlated operators are given. The decomposition of correlated operators into irreducible n-body operators is discussed. The one- and two-body-irreducible parts are worked out explicitly and the contribution of three-body correlations is estimated to check convergence. Ground state energies of nuclei up to mass number A=48 are calculated with a spin-isospin-dependent potential and single Slater determinants as uncorrelated states. They show that the deduced energy-and mass-number-independent correlated two-body Hamiltonian reproduces all ''exact'' many-body calculations surprisingly well. (orig.)

Reliability calculations

International Nuclear Information System (INIS)

Petersen, K.E.

1986-03-01

Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very complex systems. In order to increase the applicability of the programs variance reduction techniques can be applied to speed up the calculation process. Variance reduction techniques have been studied and procedures for implementation of importance sampling are suggested. (author)

Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties

International Nuclear Information System (INIS)

Woon, D.E.; Dunning, T.H. Jr.

1994-01-01

An accurate description of the electrical properties of atoms and molecules is critical for quantitative predictions of the nonlinear properties of molecules and of long-range atomic and molecular interactions between both neutral and charged species. We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α 1 ), quadrupole (α 2 ), and octopole (α 3 ) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar. Several methods of correlation treatment were examined, including various orders of Moller--Plesset perturbation theory (MP2, MP3, MP4), coupled-cluster theory with and without perturbative treatment of triple excitations [CCSD, CCSD(T)], and singles and doubles configuration interaction (CISD). All of the basis sets considered here were constructed by adding even-tempered sets of diffuse functions to the correlation consistent basis sets of Dunning and co-workers. With multiply-augmented sets we find that the electrical properties of the rare gas atoms converge smoothly to values that are in excellent agreement with the available experimental data and/or previously computed results. As a further test of the basis sets presented here, the dipole polarizabilities of the F - and Cl - anions and of the HCl and N 2 molecules are also reported

Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer

International Nuclear Information System (INIS)

Peterson, K.A.; Dunning, T.H. Jr.

1995-01-01

The hydrogen bond energy and geometry of the HF dimer have been investigated using the series of correlation consistent basis sets from aug-cc-pVDZ to aug-cc-pVQZ and several theoretical methods including Moller--Plesset perturbation and coupled cluster theories. Estimates of the complete basis set (CBS) limit have been derived for the binding energy of (HF) 2 at each level of theory by utilizing the regular convergence characteristics of the correlation consistent basis sets. CBS limit hydrogen bond energies of 3.72, 4.53, 4.55, and 4.60 kcal/mol are estimated at the SCF, MP2, MP4, and CCSD(T) levels of theory, respectively. CBS limits for the intermolecular F--F distance are estimated to be 2.82, 2.74, 2.73, and 2.73 A, respectively, for the same correlation methods. The effects of basis set superposition error (BSSE) on both the binding energies and structures have also been investigated for each basis set using the standard function counterpoise (CP) method. While BSSE has a negligible effect on the intramolecular geometries, the CP-corrected F--F distance and binding energy differ significantly from the uncorrected values for the aug-cc-pVDZ basis set; these differences decrease regularly with increasing basis set size, yielding the same limits in the CBS limit. Best estimates for the equilibrium properties of the HF dimer from CCSD(T) calculations are D e =4.60 kcal/mol, R FF =2.73 A, r 1 =0.922 A, r 2 =0.920 A, Θ 1 =7 degree, and Θ 2 =111 degree

There Is Time for Calculation in Speed Chess, and Calculation Accuracy Increases With Expertise.

Science.gov (United States)

Chang, Yu-Hsuan A; Lane, David M

2016-01-01

The recognition-action theory of chess skill holds that expertise in chess is due primarily to the ability to recognize familiar patterns of pieces. Despite its widespread acclaim, empirical evidence for this theory is indirect. One source of indirect evidence is that there is a high correlation between speed chess and standard chess. Assuming that there is little or no time for calculation in speed chess, this high correlation implies that calculation is not the primary factor in standard chess. Two studies were conducted analyzing 100 games of speed chess. In Study 1, we examined the distributions of move times, and the key finding was that players often spent considerable time on a few moves. Moreover, stronger players were more likely than weaker players to do so. Study 2 examined skill differences in calculation by examining poor moves. The stronger players made proportionally fewer blunders (moves that a 2-ply search would have revealed to be errors). Overall, the poor moves made by the weaker players would have required a less extensive search to be revealed as poor moves than the poor moves made by the stronger players. Apparently, the stronger players are searching deeper and more accurately. These results are difficult to reconcile with the view that speed chess does not allow players time to calculate extensively and call into question the assertion that the high correlation between speed chess and standard chess supports recognition-action theory.

Increasing complexity with quantum physics.

Science.gov (United States)

Anders, Janet; Wiesner, Karoline

2011-09-01

We argue that complex systems science and the rules of quantum physics are intricately related. We discuss a range of quantum phenomena, such as cryptography, computation and quantum phases, and the rules responsible for their complexity. We identify correlations as a central concept connecting quantum information and complex systems science. We present two examples for the power of correlations: using quantum resources to simulate the correlations of a stochastic process and to implement a classically impossible computational task.

Adaption of the temporal correlation coefficient calculation for temporal networks (applied to a real-world pig trade network).

Science.gov (United States)

Büttner, Kathrin; Salau, Jennifer; Krieter, Joachim

2016-01-01

The average topological overlap of two graphs of two consecutive time steps measures the amount of changes in the edge configuration between the two snapshots. This value has to be zero if the edge configuration changes completely and one if the two consecutive graphs are identical. Current methods depend on the number of nodes in the network or on the maximal number of connected nodes in the consecutive time steps. In the first case, this methodology breaks down if there are nodes with no edges. In the second case, it fails if the maximal number of active nodes is larger than the maximal number of connected nodes. In the following, an adaption of the calculation of the temporal correlation coefficient and of the topological overlap of the graph between two consecutive time steps is presented, which shows the expected behaviour mentioned above. The newly proposed adaption uses the maximal number of active nodes, i.e. the number of nodes with at least one edge, for the calculation of the topological overlap. The three methods were compared with the help of vivid example networks to reveal the differences between the proposed notations. Furthermore, these three calculation methods were applied to a real-world network of animal movements in order to detect influences of the network structure on the outcome of the different methods.

DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells

Science.gov (United States)

El Mahdy, A. M.; Halim, Shimaa Abdel; Taha, H. O.

2018-05-01

Density functional theory (DFT) and time-dependent DFT calculations have been employed to model metallotetraphenylporphyrin dyes and metallotetraphenylporphyrin -fullerene complexes in order to investigate the geometries, electronic structures, the density of states, non-linear optical properties (NLO), IR-vis spectra, molecular electrostatic potential contours, and electrophilicity. To calculate the excited states of the tetraphenyl porphyrin analogs, time-dependent density functional theory (TD-DFT) are used. Their UV-vis spectra were also obtained and a comparison with available experimental and theoretical results is included. The results reveal that the metal and the tertiary butyl groups of the dyes are electron donors, and the tetraphenylporphyrin rings are electron acceptors. The HOMOs of the dyes fall within the (TiO2)60 and Ti38O76 band gaps and support the issue of typical interfacial electron transfer reaction. The resulting potential drop of Mn-TPP-C60 increased by ca. 3.50% under the effect of the tertiary butyl groups. The increase in the potential drop indicates that the tertiary butyl complexes could be a better choice for the strong operation of the molecular rectifiers. The introduction of metal atom and tertiary butyl groups to the tetraphenyl porphyrin moiety leads to a stronger response to the external electric field and induces higher photo-to-current conversion efficiency. This also shifts the absorption in the dyes and makes them potential candidates for harvesting light in the entire visible and near IR region for photovoltaic applications.

Correlation and agreement between eplet mismatches calculated using serological, low-intermediate and high resolution molecular human leukocyte antigen typing methods.

Science.gov (United States)

Fidler, Samantha; D'Orsogna, Lloyd; Irish, Ashley B; Lewis, Joshua R; Wong, Germaine; Lim, Wai H

2018-03-02

Structural human leukocyte antigen (HLA) matching at the eplet level can be identified by HLAMatchmaker, which requires the entry of four-digit alleles. The aim of this study was to evaluate the agreement between eplet mismatches calculated by serological and two-digit typing methods compared to high-resolution four-digit typing. In a cohort of 264 donor/recipient pairs, the evaluation of measurement error was assessed using intra-class correlation to confirm the absolute agreement between the number of eplet mismatches at class I (HLA-A, -B, C) and II loci (HLA-DQ and -DR) calculated using serological or two-digit molecular typing compared to four-digit molecular typing methods. The proportion of donor/recipient pairs with a difference of >5 eplet mismatches between the HLA typing methods was also determined. Intra-class correlation coefficients between serological and four-digit molecular typing methods were 0.969 (95% confidence intervals [95% CI] 0.960-0.975) and 0.926 (95% CI 0.899-0.944), respectively; and 0.995 (95% CI 0.994-0.996) and 0.993 (95% CI 0.991-0.995), respectively between two-digit and four-digit molecular typing methods. The proportion of donor/recipient pairs with a difference of >5 eplet mismatches at class I and II loci was 4% and 16% for serological versus four-digit molecular typing methods, and 0% and 2% for two-digit versus four-digit molecular typing methods, respectively. In this small predominantly Caucasian population, compared with serology, there is a high level of agreement in the number of eplet mismatches calculated using two-compared to four-digit molecular HLA-typing methods, suggesting that two-digit typing may be sufficient in determining eplet mismatch load in kidney transplantation.

Complex test of the C-PORCA 5.0 using HELIOS calculations

International Nuclear Information System (INIS)

Pos, I.; Nemes, I.; Patai-Szabo, S.

2001-01-01

Testing of C-PORCA 5.0 model using HELIOS calculation was performed. The basis of tests was a 30-degree core sector of WWER-440 containing differently burned fuel assemblies. Both with HELIOS and C-PORCA code one assembly burnup was calculated in infinite lattice assumption. Then differently burned fuel moved to a 30-degree core sector. Finally a 30-degree core was calculated and the HELIOS and C-PORCA results were compared. The comparison used in a validation procedure of C-PORCA model during introduction of higher enriched fuel to Paks units (Authors)

Complexity Characteristics of Currency Networks

Science.gov (United States)

Gorski, A. Z.; Drozdz, S.; Kwapien, J.; Oswiecimka, P.

2006-11-01

A large set of daily FOREX time series is analyzed. The corresponding correlation matrices (CM) are constructed for USD, EUR and PLN used as the base currencies. The triangle rule is interpreted as constraints reducing the number of independent returns. The CM spectrum is computed and compared with the cases of shuffled currencies and a fictitious random currency taken as a base currency. The Minimal Spanning Tree (MST) graphs are calculated and the clustering effects for strong currencies are found. It is shown that for MSTs the node rank has power like, scale free behavior. Finally, the scaling exponents are evaluated and found in the range analogous to those identified recently for various complex networks.

High accurate volume holographic correlator with 4000 parallel correlation channels

Science.gov (United States)

Ni, Kai; Qu, Zongyao; Cao, Liangcai; Su, Ping; He, Qingsheng; Jin, Guofan

2008-03-01

Volume holographic correlator allows simultaneously calculate the two-dimensional inner product between the input image and each stored image. We have recently experimentally implemented in VHC 4000 parallel correlation channels with better than 98% output accuracy in a single location in a crystal. The speckle modulation is used to suppress the sidelobes of the correlation patterns, allowing more correlation spots to be contained in the output plane. A modified exposure schedule is designed to ensure the hologram in each channel with unity diffraction efficiency. In this schedule, a restricted coefficient was introduced into the original exposure schedule to solve the problem that the sensitivity and time constant of the crystal will change as a time function when in high-capacity storage. An interleaving method is proposed to improve the output accuracy. By unifying the distribution of the input and stored image patterns without changing the inner products between them, this method could eliminate the impact of correlation pattern variety on calculated inner product values. Moreover, by using this method, the maximum correlation spot size is reduced, which decreases the required minimum safe clearance between neighboring spots in the output plane, allowing more spots to be parallely detected without crosstalk. The experimental results are given and analyzed.

Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics.

Science.gov (United States)

Hafner, Jürgen

2010-09-29

During the last 20 years computer simulations based on a quantum-mechanical description of the interactions between electrons and atomic nuclei have developed an increasingly important impact on materials science, not only in promoting a deeper understanding of the fundamental physical phenomena, but also enabling the computer-assisted design of materials for future technologies. The backbone of atomic-scale computational materials science is density-functional theory (DFT) which allows us to cast the intractable complexity of electron-electron interactions into the form of an effective single-particle equation determined by the exchange-correlation functional. Progress in DFT-based calculations of the properties of materials and of simulations of processes in materials depends on: (1) the development of improved exchange-correlation functionals and advanced post-DFT methods and their implementation in highly efficient computer codes, (2) the development of methods allowing us to bridge the gaps in the temperature, pressure, time and length scales between the ab initio calculations and real-world experiments and (3) the extension of the functionality of these codes, permitting us to treat additional properties and new processes. In this paper we discuss the current status of techniques for performing quantum-based simulations on materials and present some illustrative examples of applications to complex quasiperiodic alloys, cluster-support interactions in microporous acid catalysts and magnetic nanostructures.

Performance of exchange-correlation functionals in density functional theory calculations for liquid metal: A benchmark test for sodium

Science.gov (United States)

Han, Jeong-Hwan; Oda, Takuji

2018-04-01

The performance of exchange-correlation functionals in density-functional theory (DFT) calculations for liquid metal has not been sufficiently examined. In the present study, benchmark tests of Perdew-Burke-Ernzerhof (PBE), Armiento-Mattsson 2005 (AM05), PBE re-parameterized for solids, and local density approximation (LDA) functionals are conducted for liquid sodium. The pair correlation function, equilibrium atomic volume, bulk modulus, and relative enthalpy are evaluated at 600 K and 1000 K. Compared with the available experimental data, the errors range from -11.2% to 0.0% for the atomic volume, from -5.2% to 22.0% for the bulk modulus, and from -3.5% to 2.5% for the relative enthalpy depending on the DFT functional. The generalized gradient approximation functionals are superior to the LDA functional, and the PBE and AM05 functionals exhibit the best performance. In addition, we assess whether the error tendency in liquid simulations is comparable to that in solid simulations, which would suggest that the atomic volume and relative enthalpy performances are comparable between solid and liquid states but that the bulk modulus performance is not. These benchmark test results indicate that the results of liquid simulations are significantly dependent on the exchange-correlation functional and that the DFT functional performance in solid simulations can be used to roughly estimate the performance in liquid simulations.

PCC/SRC, PCC and SRC Calculation from Multivariate Input for Sensitivity Analysis

International Nuclear Information System (INIS)

Iman, R.L.; Shortencarier, M.J.; Johnson, J.D.

1995-01-01

1 - Description of program or function: PCC/SRC is designed for use in conjunction with sensitivity analyses of complex computer models. PCC/SRC calculates the partial correlation coefficients (PCC) and the standardized regression coefficients (SRC) from the multivariate input to, and output from, a computer model. 2 - Method of solution: PCC/SRC calculates the coefficients on either the original observations or on the ranks of the original observations. These coefficients provide alternative measures of the relative contribution (importance) of each of the various input variables to the observed variations in output. Relationships between the coefficients and differences in their interpretations are identified. If the computer model output has an associated time or spatial history, PCC/SRC will generate a graph of the coefficients over time or space for each input-variable, output- variable combination of interest, indicating the importance of each input value over time or space. 3 - Restrictions on the complexity of the problem - Maxima of: 100 observations, 100 different time steps or intervals between successive dependent variable readings, 50 independent variables (model input), 20 dependent variables (model output). 10 ordered triples specifying intervals between dependent variable readings

Long sequence correlation coprocessor

Science.gov (United States)

Gage, Douglas W.

1994-09-01

A long sequence correlation coprocessor (LSCC) accelerates the bitwise correlation of arbitrarily long digital sequences by calculating in parallel the correlation score for 16, for example, adjacent bit alignments between two binary sequences. The LSCC integrated circuit is incorporated into a computer system with memory storage buffers and a separate general purpose computer processor which serves as its controller. Each of the LSCC's set of sequential counters simultaneously tallies a separate correlation coefficient. During each LSCC clock cycle, computer enable logic associated with each counter compares one bit of a first sequence with one bit of a second sequence to increment the counter if the bits are the same. A shift register assures that the same bit of the first sequence is simultaneously compared to different bits of the second sequence to simultaneously calculate the correlation coefficient by the different counters to represent different alignments of the two sequences.

Calculation of evolutionary correlation between individual genes and full-length genome: a method useful for choosing phylogenetic markers for molecular epidemiology.

Directory of Open Access Journals (Sweden)

Shuai Wang

Full Text Available Individual genes or regions are still commonly used to estimate the phylogenetic relationships among viral isolates. The genomic regions that can faithfully provide assessments consistent with those predicted with full-length genome sequences would be preferable to serve as good candidates of the phylogenetic markers for molecular epidemiological studies of many viruses. Here we employed a statistical method to evaluate the evolutionary relationships between individual viral genes and full-length genomes without tree construction as a way to determine which gene can match the genome well in phylogenetic analyses. This method was performed by calculation of linear correlations between the genetic distance matrices of aligned individual gene sequences and aligned genome sequences. We applied this method to the phylogenetic analyses of porcine circovirus 2 (PCV2, measles virus (MV, hepatitis E virus (HEV and Japanese encephalitis virus (JEV. Phylogenetic trees were constructed for comparisons and the possible factors affecting the method accuracy were also discussed in the calculations. The results revealed that this method could produce results consistent with those of previous studies about the proper consensus sequences that could be successfully used as phylogenetic markers. And our results also suggested that these evolutionary correlations could provide useful information for identifying genes that could be used effectively to infer the genetic relationships.

New developments in analytical calculation of first order scattering for 3D complex objects

International Nuclear Information System (INIS)

Duvauchelle, Philippe; Berthier, Jerome

2007-01-01

The principle of the analytical calculation of first order scattering used in our simulation code named VXI (Virtual X-ray Imaging) is based on a double ray-tracing. The first step consists in realizing a ray-tracing from the X-ray source point to each point of the object (an elementary volume in practice) including attenuation effect in the primary beam. This calculation gives the number of photons and their direction arriving on each voxel. A voxel acts as a secondary source which properties accord to the physics of X-ray scattering (Compton and Rayleigh). The second step of the ray-tracing is then done from each voxel of the object in the direction of each pixel of the detector, taking into account the attenuation along the scattering path. To simulate a 3D complex object, the first problem consists in realizing an automatic 3D sampling of the object. This is done by using an octree-based method optimized for deterministic scattering computation. The basic octree method consists in dividing recursively the volume of the object in decreasing-size voxels until each of them is completely included under the surface of the sample. The object volume is then always under evaluated. This is a problem because the scattering phenomenon strongly depends on the real volume of the object. The second problem is that artefacts due to sampling effects can occur in synthesis images. These two particular aspects are taken into account in our simulation code and an optimized octree-based method has been specially developed for this application. To respond to the first problem, our 3D sampling algorithm may accept voxels on the surface of the sample under conditions defined by the user. The second problem is treated in generating a random sampling instead of a regular one. The algorithm developed for 3D sampling is easily configurable, fast (about a few seconds maximum), robust and can be applied to all object shapes (thin, massive). The sampling time depends on the number of

A terminal fluoride ligand generates axial magnetic anisotropy in dysprosium complexes

Energy Technology Data Exchange (ETDEWEB)

Norel, Lucie [Department of Chemistry, University of California, Berkeley, CA (United States); Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) - UMR 6226, Rennes (France); Darago, Lucy E.; Chakarawet, Khetpakorn; Gonzalez, Miguel I.; Olshansky, Jacob H.; Long, Jeffrey R. [Department of Chemistry, University of California, Berkeley, CA (United States); Le Guennic, Boris; Rigaut, Stephane [Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) - UMR 6226, Rennes (France)

2018-02-12

The first dysprosium complexes with a terminal fluoride ligand are obtained as air-stable compounds. The strong, highly electrostatic dysprosium-fluoride bond generates a large axial crystal-field splitting of the J=15/2 ground state, as evidenced by high-resolution luminescence spectroscopy and correlated with the single-molecule magnet behavior through experimental magnetic susceptibility data and ab initio calculations. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Speckle contrast diffuse correlation tomography of complex turbid medium flow

Energy Technology Data Exchange (ETDEWEB)

Huang, Chong; Irwin, Daniel; Lin, Yu; Shang, Yu; He, Lian; Kong, Weikai; Yu, Guoqiang [Department of Biomedical Engineering, University of Kentucky, Lexington, Kentucky 40506 (United States); Luo, Jia [Department of Pharmacology and Nutritional Sciences, University of Kentucky, Lexington, Kentucky 40506 (United States)

2015-07-15

Purpose: Developed herein is a three-dimensional (3D) flow contrast imaging system leveraging advancements in the extension of laser speckle contrast imaging theories to deep tissues along with our recently developed finite-element diffuse correlation tomography (DCT) reconstruction scheme. This technique, termed speckle contrast diffuse correlation tomography (scDCT), enables incorporation of complex optical property heterogeneities and sample boundaries. When combined with a reflectance-based design, this system facilitates a rapid segue into flow contrast imaging of larger, in vivo applications such as humans. Methods: A highly sensitive CCD camera was integrated into a reflectance-based optical system. Four long-coherence laser source positions were coupled to an optical switch for sequencing of tomographic data acquisition providing multiple projections through the sample. This system was investigated through incorporation of liquid and solid tissue-like phantoms exhibiting optical properties and flow characteristics typical of human tissues. Computer simulations were also performed for comparisons. A uniquely encountered smear correction algorithm was employed to correct point-source illumination contributions during image capture with the frame-transfer CCD and reflectance setup. Results: Measurements with scDCT on a homogeneous liquid phantom showed that speckle contrast-based deep flow indices were within 12% of those from standard DCT. Inclusion of a solid phantom submerged below the liquid phantom surface allowed for heterogeneity detection and validation. The heterogeneity was identified successfully by reconstructed 3D flow contrast tomography with scDCT. The heterogeneity center and dimensions and averaged relative flow (within 3%) and localization were in agreement with actuality and computer simulations, respectively. Conclusions: A custom cost-effective CCD-based reflectance 3D flow imaging system demonstrated rapid acquisition of dense boundary

Importance of finite-temperature exchange correlation for warm dense matter calculations.

Science.gov (United States)

Karasiev, Valentin V; Calderín, Lázaro; Trickey, S B

2016-06-01

The effects of an explicit temperature dependence in the exchange correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the Karasiev-Sjostrom-Dufty-Trickey (KSDT) finite-temperature local-density approximation (TLDA) XC functional [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)PRLTAO0031-900710.1103/PhysRevLett.112.076403] parametrized from restricted path-integral Monte Carlo data on the homogeneous electron gas (HEG) and the conventional Monte Carlo parametrization ground-state LDA XC [Perdew-Zunger (PZ)] functional evaluated with T-dependent densities. Both Kohn-Sham (KS) and orbital-free density-functional theories are used, depending upon computational resource demands. Compared to the PZ functional, the KSDT functional generally lowers the dc electrical conductivity of low-density Al, yielding improved agreement with experiment. The greatest lowering is about 15% for T=15 kK. Correspondingly, the KS band structure of low-density fcc Al from the KSDT functional exhibits a clear increase in interband separation above the Fermi level compared to the PZ bands. In some density-temperature regimes, the deuterium equations of state obtained from the two XC functionals exhibit pressure differences as large as 4% and a 6% range of differences. However, the hydrogen principal Hugoniot is insensitive to the explicit XC T dependence because of cancellation between the energy and pressure-volume work difference terms in the Rankine-Hugoniot equation. Finally, the temperature at which the HEG becomes unstable is T≥7200 K for the T-dependent XC, a result that the ground-state XC underestimates by about 1000 K.

Dependence of stability of lanthanide(3) complexes with coloured ligands on the element nature

Energy Technology Data Exchange (ETDEWEB)

Poluehktov, N S; Meshkova, S B; Rusakova, N V [AN Ukrainskoj SSR, Odessa. Fiziko-Khimicheskij Inst.

1984-07-01

The change in the colour intensity of Ln(3) complexes with coloured ligands (methyl thymol blue, glycine cresol red, stilbazo, glycine thymol blue, methyl ortanyl S, ortanyl B, phthalexone S, semiphthalexone S, cresolphtalexone, sulfarsazen) in the natural series of lanthanoids is considered. A correlation equation is suggested that permits to describe the relative colour intensity (quenching molar coefficients, stability constants) of complexes in the series of lanthanide(3) ions versus the number of f-electrons, spin and orbital quantum numbers of the ground states. Using the ratio obtained it is possible to calculate the values of appropriate functions of complexes of elements for which such data are not available.

Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes.

Science.gov (United States)

Barakat, Khaldoon A; Cundari, Thomas R; Omary, Mohammad A

2003-11-26

DFT calculations were used to optimize the phosphorescent excited state of three-coordinate [Au(PR3)3]+ complexes. The results indicate that the complexes rearrange from their singlet ground-state trigonal planar geometry to a T-shape in the lowest triplet luminescent excited state. The optimized structure of the exciton contradicts the structure predicted based on the AuP bonding properties of the ground-state HOMO and LUMO. The rearrangement to T-shape is a Jahn-Teller distortion because an electron is taken from the degenerate e' (5dxy, 5dx2-y2) orbital upon photoexcitation of the ground-state D3h complex. The calculated UV absorption and visible emission energies are consistent with the experimental data and explain the large Stokes' shifts while such correlations are not possible in optimized models that constrained the exciton to the ground-state trigonal geometry.

Substitution Structures of Large Molecules and Medium Range Correlations in Quantum Chemistry Calculations

Science.gov (United States)

Evangelisti, Luca; Pate, Brooks

2017-06-01

A study of the minimally exciting topic of agreement between experimental and measured rotational constants of molecules was performed on a set of large molecules with 16-18 heavy atoms (carbon and oxygen). The molecules are: nootkatone (C_{15}H_{22}O), cedrol (C_{15}H_{26}O), ambroxide (C_{16}H_{28}O), sclareolide (C_{16}H_{22}O_{2}), and dihydroartemisinic acid (C_{15}H_{24}O_{2}). For this set of molecules we obtained 13C-subsitution structures for six molecules (this includes two conformers of nootkatone). A comparison of theoretical structures and experimental substitution structures was performed in the spirit of the recent work of Grimme and Steinmetz.[1] Our analysis focused the center-of-mass distance of the carbon atoms in the molecules. Four different computational methods were studied: standard DFT (B3LYP), dispersion corrected DFT (B3LYP-D3BJ), hybrid DFT with dispersion correction (B2PLYP-D3), and MP2. A significant difference in these theories is how they handle medium range correlation of electrons that produce dispersion forces. For larger molecules, these dispersion forces produce an overall contraction of the molecule around the center-of-mass. DFT poorly treats this effect and produces structures that are too expanded. MP2 calculations overestimate the correction and produce structures that are too compact. Both dispersion corrected DFT methods produce structures in excellent agreement with experiment. The analysis shows that the difference in computational methods can be described by a linear error in the center-of-mass distance. This makes it possible to correct poorer performing calculations with a single scale factor. We also reexamine the issue of the "Costain error" in substitution structures and show that it is significantly larger in these systems than in the smaller molecules used by Costain to establish the error limits. [1] Stefan Grimme and Marc Steinmetz, "Effects of London dispersion correction in density functional theory on

The carbon-substitutional-carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations

CSIR Research Space (South Africa)

Ouma, CNM

2016-06-01

Full Text Available defects and defect complexes. Very few theoretical studies have attempted to investigate defect metastability[23,24]. 2.0 Computational details All DFT calculations were done based on the generalized Kohn-Sham approach[25] and the projector... (2014) 141–143. [25] W. Kohn, L.J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev. 140 (1965) A1133–A1138. doi:10.1103/PhysRev.140.A1133. [26] G. Kresse, D. Joubert, From ultrasoft pseudopotentials...

Approach of Complex Networks for the Determination of Brain Death

Institute of Scientific and Technical Information of China (English)

SUN Wei-Gang; CAO Jian-Ting; WANG Ru-Bin

2011-01-01

In clinical practice, brain death is the irreversible end of all brain activity. Compared to current statistical methods for the determination of brain death, we focus on the approach of complex networks for real-world electroencephalography in its determination. Brain functional networks constructed by correlation analysis are derived, and statistical network quantities used for distinguishing the patients in coma or brain death state, such as average strength, clustering coefficient and average path length, are calculated. Numerical results show that the values of network quantities of patients in coma state are larger than those of patients in brain death state. Our Sndings might provide valuable insights on the determination of brain death.%@@ In clinical practice, brain death is the irreversible end of all brain activity.Compared to current statistical methods for the determination of brain death, we focus on the approach of complex networks for real-world electroencephalography in its determination.Brain functional networks constructed by correlation analysis axe derived, and statistical network quantities used for distinguishing the patients in coma or brain death state, such as average strength, clustering coefficient and average path length, are calculated.Numerical results show that the values of network quantities of patients in coma state are larger than those of patients in brain death state.Our findings might provide valuable insights on the determination of brain death.

Synthesis, density functional theory calculations and luminescence of lanthanide complexes with 2,6-bis[(3-methoxybenzylidene)hydrazinocarbonyl] pyridine Schiff base ligand.

Science.gov (United States)

Taha, Ziyad A; Ababneh, Taher S; Hijazi, Ahmed K; Abu-Salem, Qutaiba; Ajlouni, Abdulaziz M; Ebwany, Shroq

2018-02-01

A pyridine-diacylhydrazone Schiff base ligand, L = 2,6-bis[(3-methoxy benzylidene)hydrazinocarbonyl]pyridine was prepared and characterized by single crystal X-ray diffraction. Lanthanide complexes, Ln-L, {[LnL(NO 3 ) 2 ]NO 3 .xH 2 O (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy and Er)} were prepared and characterized by elemental analysis, molar conductance, thermal analysis (TGA/DTGA), mass spectrometry (MS), Fourier transform infra-red (FT-IR) and nuclear magnetic resonance (NMR) spectroscopy. Ln-L complexes are isostructural with four binding sites provided by two nitro groups along with four coordination sites for L. Density functional theory (DFT) calculations on L and its cationic [LnL(NO 3 ) 2 ] + complexes were carried out at the B3LYP/6-31G(d) level of theory. The FT-IR vibrational wavenumbers were computed and compared with the experimentally values. The luminescence investigations of L and Ln-L indicated that Tb-L and Eu-L complexes showed the characteristic luminescence of Tb(III) and Eu(III) ions. Ln-L complexes show higher antioxidant activity than the parent L ligand. Copyright © 2017 John Wiley & Sons, Ltd.

Quark model calculations of current correlators in the nonperturbative domain

International Nuclear Information System (INIS)

Celenza, L.S.; Shakin, C.M.; Sun, W.D.

1995-01-01

The authors study the vector-isovector current correlator in this work, making use of a generalized Nambu-Jona-Lasinio (NJL) model. In their work, the original NJL model is extended to describe the coupling of the quark-antiquark states to the two-pion continuum. Further, a model for confinement is introduced that is seen to remove the nonphysical cuts that appear in various amplitudes when the quark and antiquark go on mass shell. Quite satisfactory results are obtained for the correlator. The authors also use the correlator to define a T-matrix for confined quarks and discuss a rho-dominance model for that T-matrix. It is also seen that the Bethe-Salpeter equation that determines the rho mass (in the absence of the coupling to the two-pion continuum) has more satisfactory behavior in the generalized model than in the model without confinement. That improved behavior is here related to the absence of the q bar q cut in the basic quark-loop integral of the generalized model. In this model, it is seen how one may work with both quark and hadron degrees of freedom, with only the hadrons appearing as physical particles. 12 refs., 16 figs., 1 tab

Technetium-aspirin molecule complexes

International Nuclear Information System (INIS)

El-Shahawy, A.S.; Mahfouz, R.M.; Aly, A.A.M.; El-Zohry, M.

1993-01-01

Technetium-aspirin and technetium-aspirin-like molecule complexes were prepared. The structure of N-acetylanthranilic acid (NAA) has been decided through CNDO calculations. The ionization potential and electron affinity of the NAA molecule as well as the charge densities were calculated. The electronic absorption spectra of Tc(V)-Asp and Tc(V)-ATS complexes have two characteristic absorption bands at 450 and 600 nm, but the Tc(V)-NAA spectrum has one characteristic band at 450 nm. As a comparative study, Mo-ATS complex was prepared and its electronic absorption spectrum is comparable with the Tc-ATS complex spectrum. (author)

Linearization Method and Linear Complexity

Science.gov (United States)

Tanaka, Hidema

We focus on the relationship between the linearization method and linear complexity and show that the linearization method is another effective technique for calculating linear complexity. We analyze its effectiveness by comparing with the logic circuit method. We compare the relevant conditions and necessary computational cost with those of the Berlekamp-Massey algorithm and the Games-Chan algorithm. The significant property of a linearization method is that it needs no output sequence from a pseudo-random number generator (PRNG) because it calculates linear complexity using the algebraic expression of its algorithm. When a PRNG has n [bit] stages (registers or internal states), the necessary computational cost is smaller than O(2n). On the other hand, the Berlekamp-Massey algorithm needs O(N2) where N(≅2n) denotes period. Since existing methods calculate using the output sequence, an initial value of PRNG influences a resultant value of linear complexity. Therefore, a linear complexity is generally given as an estimate value. On the other hand, a linearization method calculates from an algorithm of PRNG, it can determine the lower bound of linear complexity.

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

Energy Technology Data Exchange (ETDEWEB)

Křístková, Anežka; Malkin, Vladimir G. [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Komorovsky, Stanislav; Repisky, Michal [Centre for Theoretical and Computational Chemistry, University of Tromsø - The Arctic University of Norway, N-9037 Tromsø (Norway); Malkina, Olga L., E-mail: olga.malkin@savba.sk [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Department of Inorganic Chemistry, Comenius University, Bratislava (Slovakia)

2015-03-21

In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method.

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

International Nuclear Information System (INIS)

Křístková, Anežka; Malkin, Vladimir G.; Komorovsky, Stanislav; Repisky, Michal; Malkina, Olga L.

2015-01-01

In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method

Correlated uncertainties in integral data

International Nuclear Information System (INIS)

McCracken, A.K.

1978-01-01

The use of correlated uncertainties in calculational data is shown in cases investigated to lead to a reduction in the uncertainty of calculated quantities of importance to reactor design. It is stressed however that such reductions are likely to be important in a minority of cases of practical interest. The effect of uncertainties in detector cross-sections is considered and is seen to be, in some cases, of equal importance to that in the data used in calculations. Numerical investigations have been limited by the sparse information available on data correlations; some comparisons made of these data reveal quite large inconsistencies for both detector cross-sections and cross-section of interest for reactor calculations

Studying multifragmentation dynamics at intermediate energies using two-fragment correlations

International Nuclear Information System (INIS)

Sangster, T.C.; Britt, H.C.; Namboodiri, M.N.

1993-01-01

One of the most challenging topics in Nuclear Physics is the multifragmentation at moderate excitation energies in large nuclear systems. Although the idea that multifragmentation is analogous to a liquid-gas like phase transition is not new, it has only been recently that highly exclusive experimental measurements have been coupled with sophisticated theoretical models like QMD and BUU/VUU to explore reaction dynamics and the process of fragment formation. Indeed, much of what is known about multifragmentation has resulted from the study of complex correlations present in both the experimental data and theoretical calculations. One of the most crucial questions in the ongoing debate concerning the liquid-gas analogy is the differentiation between simultaneous and sequential fragment emission. Clearly, the phase transition analogy breaks down if fragments are emitted sequentially as in an evaporative process. There have been a number of two-fragment correlation results published recently (including those presented in this paper) which attempt to put limits on the emission timescale using three-body Coulomb trajectory calculations with explicit emission times for sequential decays from a fixed source density. These results have been generally consistent and indicate that intermediate mass fragment (IMF) emission is nearly simultaneous in medium energy heavy ion collisions. Only very recently have calculations been performed which approach this question from the other extreme: simultaneous emission from a variable density source. When considered together, these results argue favorably for a simultaneous multifragmentation. In this paper the authors present comprehensive results on two-fragment correlations for heavy systems at intermediate energies

A Coupled Calculation Suite for Atucha II Operational Transients Analysis

International Nuclear Information System (INIS)

Mazzantini, O.; Schivo, M.; Cesare, J.D.; Garbero, R.; Rivero, M.; Theler, G.

2011-01-01

While more than a decade ago reactor and thermal hydraulic calculations were tedious and often needed a lot of approximations and simplifications that forced the designers to take a very conservative approach, computational resources available nowadays allow engineers to cope with increasingly complex problems in a reasonable time. The use of best-estimate calculations provides tools to justify convenient engineering margins, reduces costs, and maximises economic benefits. In this direction, a suite of coupled best-estimate specific calculation codes was developed to analyse the behaviour of the Atucha II nuclear power plant in Argentina. The developed tool includes three-dimensional spatial neutron kinetics, a channel-level model of the core thermal hydraulics with subcooled boiling correlations, a one-dimensional model of the primary and secondary circuits including pumps, steam generators, heat exchangers, and the turbine with all their associated control loops, and a complete simulation of the reactor control, limitation, and protection system working in closed-loop conditions as a faithful representation of the real power plant. In the present paper, a description of the coupling scheme between the codes involved is given, and some examples of their application to Atucha II are shown

Calculation of vibrational spectra of complex hydrides, LiBeH/sub 3/, NaBeH/sub 3/ and LiMgH/sub 3/

Energy Technology Data Exchange (ETDEWEB)

Sukhanov, L P; Boldyrev, A I [AN SSSR, Chernogolovka. Inst. Novykh Khimicheskikh Problem

1984-03-01

The non-empirical Hartree-Fock-Ruthan method with a two-exponent Ros-Zigban basis has been used to calculate the coefficients of harmonic force field, frequency and intensity of normal vibrations of the LiBeH/sub 3/, NaBeH/sub 3/ and LiMgH/sub 3/ complex hydrides. Attribution of vibrational types is conducted. Isotope shifts for different isotope substitutions in the L(MH/sub 3/) are calculated. The effect of the nature of both the outer-spherical cation L/sup +/ and central atom M on the vibrational spectrum is discussed.

Computational Calorimetry: High-Precision Calculation of Host–Guest Binding Thermodynamics

Science.gov (United States)

2015-01-01

We present a strategy for carrying out high-precision calculations of binding free energy and binding enthalpy values from molecular dynamics simulations with explicit solvent. The approach is used to calculate the thermodynamic profiles for binding of nine small molecule guests to either the cucurbit[7]uril (CB7) or β-cyclodextrin (βCD) host. For these systems, calculations using commodity hardware can yield binding free energy and binding enthalpy values with a precision of ∼0.5 kcal/mol (95% CI) in a matter of days. Crucially, the self-consistency of the approach is established by calculating the binding enthalpy directly, via end point potential energy calculations, and indirectly, via the temperature dependence of the binding free energy, i.e., by the van’t Hoff equation. Excellent agreement between the direct and van’t Hoff methods is demonstrated for both host–guest systems and an ion-pair model system for which particularly well-converged results are attainable. Additionally, we find that hydrogen mass repartitioning allows marked acceleration of the calculations with no discernible cost in precision or accuracy. Finally, we provide guidance for accurately assessing numerical uncertainty of the results in settings where complex correlations in the time series can pose challenges to statistical analysis. The routine nature and high precision of these binding calculations opens the possibility of including measured binding thermodynamics as target data in force field optimization so that simulations may be used to reliably interpret experimental data and guide molecular design. PMID:26523125

Statistical mechanical calculations of molecular pair correlation functions and scattering intensities

International Nuclear Information System (INIS)

Bertagnolli, H.

1978-01-01

For the case of special molecular models representing the acetonitrile molecule the expansion coefficients of the molecular par distribution function are calculated by use of pertubation theory. These results are used to get theoretical access to scattering intensities in the frame of several approximations. The first model describes the molecule by three hard spheres and uses a hard sphere liquid as reference. In the second cast the calculations are based on an anisotropic Lennard-Jones potential by application of a model of overlapping ellipsoids and by use of a Lennard-Jones liquid as a reference system. In the third model dipolar attractive forces are taken into account with an anisotropic hard-sphere liquid as a reference. In the third model dipolar attractive forces are taken into account with an anisotropic hard-sphere liquid as a reference. Finally all the calculations with different intermolecular potentials are compared with neutron scattering experiments. (orig.) 891 HK [de

Spectral analysis by correlation

International Nuclear Information System (INIS)

Fauque, J.M.; Berthier, D.; Max, J.; Bonnet, G.

1969-01-01

The spectral density of a signal, which represents its power distribution along the frequency axis, is a function which is of great importance, finding many uses in all fields concerned with the processing of the signal (process identification, vibrational analysis, etc...). Amongst all the possible methods for calculating this function, the correlation method (correlation function calculation + Fourier transformation) is the most promising, mainly because of its simplicity and of the results it yields. The study carried out here will lead to the construction of an apparatus which, coupled with a correlator, will constitute a set of equipment for spectral analysis in real time covering the frequency range 0 to 5 MHz. (author) [fr

HAMMER, 1-D Multigroup Neutron Transport Infinite System Cell Calculation for Few-Group Diffusion Calculation

International Nuclear Information System (INIS)

Honeck, H.C.

1984-01-01

1 - Description of problem or function: HAMMER performs infinite lattice, one-dimensional cell multigroup calculations, followed (optionally) by one-dimensional, few-group, multi-region reactor calculations with neutron balance edits. 2 - Method of solution: Infinite lattice parameters are calculated by means of multigroup transport theory, composite reactor parameters by few-group diffusion theory. 3 - Restrictions on the complexity of the problem: - Cell calculations - maxima of: 30 thermal groups; 54 epithermal groups; 20 space points; 20 regions; 18 isotopes; 10 mixtures; 3 thermal up-scattering mixtures; 200 resonances per group; no overlap or interference; single level only. - Reactor calculations - maxima of : 40 regions; 40 mixtures; 250 space points; 4 groups

Conformal fields in prostate radiotherapy: A comparison between measurement, calculation and simulation

Directory of Open Access Journals (Sweden)

Seied R Mahdavi

2012-01-01

Full Text Available Aims: The objective of this study is to evaluate the accuracy of a treatment planning system (TPS for calculating the dose distribution parameters in conformal fields (CF. Dosimetric parameters of CF′s were compared between measurement, Monte Carlo simulation (MCNP4C and TPS calculation. Materials and Methods: Field analyzer water phantom was used for obtaining percentage depth dose (PDD curves and beam profiles (BP of different conformal fields. MCNP4C was used to model conformal fields dose specification factors and head of linear accelerator varian model 2100C/D. Results: Results showed that the distance to agreement (DTA and dose difference (DD of our findings were well within the acceptance criteria of 3 mm and 3%, respectively. Conclusions: According to this study it can be revealed that TPS using equivalent tissue air ratio calculation method is still convenient for dose prediction in non small conformal fields normally used in prostate radiotherapy. It was also showed that, since there is a close correlation with Monte Carlo simulation, measurements and TPS, Monte Carlo can be further confirmed for implementation and calculation dose distribution in non standard and complex conformal irradiation field for treatment planning systems.

Correlation of EEG with neuropsychological status in children with epilepsy.

Science.gov (United States)

Hsu, David A; Rayer, Katherine; Jackson, Daren C; Stafstrom, Carl E; Hsu, Murielle; Ferrazzano, Peter A; Dabbs, Kevin; Worrell, Gregory A; Jones, Jana E; Hermann, Bruce P

2016-02-01

To determine correlations of the EEG frequency spectrum with neuropsychological status in children with idiopathic epilepsy. Forty-six children ages 8-18 years old with idiopathic epilepsy were retrospectively identified and analyzed for correlations between EEG spectra and neuropsychological status using multivariate linear regression. In addition, the theta/beta ratio, which has been suggested as a clinically useful EEG marker of attention-deficit hyperactivity disorder (ADHD), and an EEG spike count were calculated for each subject. Neuropsychological status was highly correlated with posterior alpha (8-15 Hz) EEG activity in a complex way, with both positive and negative correlations at lower and higher alpha frequency sub-bands for each cognitive task in a pattern that depends on the specific cognitive task. In addition, the theta/beta ratio was a specific but insensitive indicator of ADHD status in children with epilepsy; most children both with and without epilepsy have normal theta/beta ratios. The spike count showed no correlations with neuropsychological status. (1) The alpha rhythm may have at least two sub-bands which serve different purposes. (2) The theta/beta ratio is not a sensitive indicator of ADHD status in children with epilepsy. (3) The EEG frequency spectrum correlates more robustly with neuropsychological status than spike count analysis in children with idiopathic epilepsy. (1) The role of posterior alpha rhythms in cognition is complex and can be overlooked if EEG spectral resolution is too coarse or if neuropsychological status is assessed too narrowly. (2) ADHD in children with idiopathic epilepsy may involve different mechanisms from those in children without epilepsy. (3) Reliable correlations with neuropsychological status require longer EEG samples when using spike count analysis than when using frequency spectra. Copyright © 2015 International Federation of Clinical Neurophysiology. Published by Elsevier Ireland Ltd. All rights

An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions

Science.gov (United States)

Cendagorta, Joseph R.; Bačić, Zlatko; Tuckerman, Mark E.

2018-03-01

We introduce a scheme for approximating quantum time correlation functions numerically within the Feynman path integral formulation. Starting with the symmetrized version of the correlation function expressed as a discretized path integral, we introduce a change of integration variables often used in the derivation of trajectory-based semiclassical methods. In particular, we transform to sum and difference variables between forward and backward complex-time propagation paths. Once the transformation is performed, the potential energy is expanded in powers of the difference variables, which allows us to perform the integrals over these variables analytically. The manner in which this procedure is carried out results in an open-chain path integral (in the remaining sum variables) with a modified potential that is evaluated using imaginary-time path-integral sampling rather than requiring the generation of a large ensemble of trajectories. Consequently, any number of path integral sampling schemes can be employed to compute the remaining path integral, including Monte Carlo, path-integral molecular dynamics, or enhanced path-integral molecular dynamics. We believe that this approach constitutes a different perspective in semiclassical-type approximations to quantum time correlation functions. Importantly, we argue that our approximation can be systematically improved within a cumulant expansion formalism. We test this approximation on a set of one-dimensional problems that are commonly used to benchmark approximate quantum dynamical schemes. We show that the method is at least as accurate as the popular ring-polymer molecular dynamics technique and linearized semiclassical initial value representation for correlation functions of linear operators in most of these examples and improves the accuracy of correlation functions of nonlinear operators.

An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions.

Science.gov (United States)

Cendagorta, Joseph R; Bačić, Zlatko; Tuckerman, Mark E

2018-03-14

We introduce a scheme for approximating quantum time correlation functions numerically within the Feynman path integral formulation. Starting with the symmetrized version of the correlation function expressed as a discretized path integral, we introduce a change of integration variables often used in the derivation of trajectory-based semiclassical methods. In particular, we transform to sum and difference variables between forward and backward complex-time propagation paths. Once the transformation is performed, the potential energy is expanded in powers of the difference variables, which allows us to perform the integrals over these variables analytically. The manner in which this procedure is carried out results in an open-chain path integral (in the remaining sum variables) with a modified potential that is evaluated using imaginary-time path-integral sampling rather than requiring the generation of a large ensemble of trajectories. Consequently, any number of path integral sampling schemes can be employed to compute the remaining path integral, including Monte Carlo, path-integral molecular dynamics, or enhanced path-integral molecular dynamics. We believe that this approach constitutes a different perspective in semiclassical-type approximations to quantum time correlation functions. Importantly, we argue that our approximation can be systematically improved within a cumulant expansion formalism. We test this approximation on a set of one-dimensional problems that are commonly used to benchmark approximate quantum dynamical schemes. We show that the method is at least as accurate as the popular ring-polymer molecular dynamics technique and linearized semiclassical initial value representation for correlation functions of linear operators in most of these examples and improves the accuracy of correlation functions of nonlinear operators.

IMPROVED ALGORITHM FOR CALCULATING COMPLEX NON-EQUIPOTENTIAL GROUNDING DEVICES OF ELECTRICAL INSTALLATIONS TAKING INTO ACCOUNT CONDUCTIVITY OF NATURAL GROUNDINGS

Directory of Open Access Journals (Sweden)

K. A. Starkov

2017-08-01

Full Text Available Purpose. The method of natural concentrated groundings substitution by the set of electrodes taking them into account in the algorithm of electric characteristics calculation for complicated grounding connections of electric installation is offered. An equivalent model as a set of linear electrodes is chosen in accordance with two criteria: leakage resistance and potentials on the ground surface. Methodology. We have applied induced potential method and methods for computing branched electrical circuits with distributed parameters. Results. We have obtained the algorithm for calculating complex non-equipotential grounding connections, which makes it possible to obtain refined values of the potential distribution in the electric stations and substations with outdoor switchgear. Originality. For the first time, we have taking into account the conductivity of natural concentrated grounds by a set of vertical and horizontal electrodes based on equivalent electrical characteristics applied to a two-layer ground. Practical value. The using of the proposed calculation algorithm in the electric grids of JSC «Kharkivoblenergo» made it possible to determine the values of the potential distribution at short circuit in electrical substation taking into account the influence of the conductivity of natural concentrated groundings.

On dependence of stability of lanthanide(3) complexes with coloured ligands on the element nature

International Nuclear Information System (INIS)

Poluehktov, N.S.; Meshkova, S.B.; Rusakova, N.V.

1984-01-01

The change in the colour intensity of Ln(3) complexes with coloured ligands (methyl thymol blue, glycine cresol red, stilbazo, glycine thymol blue, methyl ortanyl S, ortanyl B, phthalexone S, semiphthalexone S, cresolphtalexone, sulfarsazen) in the natural series of lanthanoids is considered. A correlation equation is suggested that permits to describe the relative colour intensity (quenching molar coefficients, stability constants) of complexes in the series of lanthanide(3) ions versus the number of f-electrons, spin and orbital quantum numbers of the ground states. Using the ratio obtained it is possible to calculate the values of appropriate functions of complexes of elements for which such data are not available

Stiffeners in variational-difference method for calculating shells with complex geometry

Directory of Open Access Journals (Sweden)

Ivanov Vyacheslav Nikolaevich

2014-05-01

Full Text Available We have already considered an introduction of reinforcements in the variational-difference method (VDM of shells analysis with complex shape. At the moment only ribbed shells of revolution and shallow shells can be calculated with the help of developed analytical and finite-difference methods. Ribbed shells of arbitrary shape can be calculated only using the finite element method (FEM. However there are problems, when using FEM, which are absent in finite- and variational-difference methods: rigid body motion; conforming trial functions; parameterization of a surface; independent stress strain state. In this regard stiffeners are entered in VDM. VDM is based on the Lagrange principle - the principle of minimum total potential energy. Stress-strain state of ribs is described by the Kirchhoff-Clebsch theory of curvilinear bars: tension, bending and torsion of ribs are taken into account. Stress-strain state of shells is described by the Kirchhoff-Love theory of thin elastic shells. A position of points of the middle surface is defined by curvilinear orthogonal coordinates α, β. Curved ribs are situated along coordinate lines. Strain energy of ribs is added into the strain energy to account for ribs. A matrix form of strain energy of ribs is formed similar to a matrix form of the strain energy of the shell. A matrix of geometrical characteristics of a rib is formed from components of matrices of geometric characteristics of a shell. A matrix of mechanical characteristics of a rib contains rib’s eccentricity and geometrical characteristics of a rib’s section. Derivatives of displacements in the strain vector are replaced with finite-difference relations after the middle surface of a shell gets covered with a grid (grid lines coincide with the coordinate lines of principal curvatures. By this case the total potential energy functional becomes a function of strain nodal displacements. Partial derivatives of unknown nodal displacements are

Statistics of the derivatives of complex signal derived from Riesz transform and its application to pseudo-Stokes vector correlation for speckle displacement measurement

DEFF Research Database (Denmark)

Zhang, Shun; Yang, Yi; Hanson, Steen Grüner

2015-01-01

for the superiority of the proposed PSVC technique, we study the statistical properties of the spatial derivatives of the complex signal representation generated from the Riesz transform. Under the assumption of a Gaussian random process, a theoretical analysis for the pseudo Stokes vector correlation has been...... provided. Based on these results, we show mathematically that PSVC has a performance advantage over conventional intensity-based correlation technique....

Multiple correlation analyses revealed complex relationship between DNA methylation and mRNA expression in human peripheral blood mononuclear cells.

Science.gov (United States)

Xie, Fang-Fei; Deng, Fei-Yan; Wu, Long-Fei; Mo, Xing-Bo; Zhu, Hong; Wu, Jian; Guo, Yu-Fan; Zeng, Ke-Qin; Wang, Ming-Jun; Zhu, Xiao-Wei; Xia, Wei; Wang, Lan; He, Pei; Bing, Peng-Fei; Lu, Xin; Zhang, Yong-Hong; Lei, Shu-Feng

2018-01-01

DNA methylation is an important regulator on the mRNA expression. However, a genome-wide correlation pattern between DNA methylation and mRNA expression in human peripheral blood mononuclear cells (PBMCs) is largely unknown. The comprehensive relationship between mRNA and DNA methylation was explored by using four types of correlation analyses and a genome-wide methylation-mRNA expression quantitative trait locus (eQTL) analysis in PBMCs in 46 unrelated female subjects. An enrichment analysis was performed to detect biological function for the detected genes. Single pair correlation coefficient (r T1 ) between methylation level and mRNA is moderate (-0.63-0.62) in intensity, and the negative and positive correlations are nearly equal in quantity. Correlation analysis on each gene (T4) found 60.1% genes showed correlations between mRNA and gene-based methylation at P correlation (R T4  > 0.8). Methylation sites have regulation effects on mRNA expression in eQTL analysis, with more often observations in region of transcription start site (TSS). The genes under significant methylation regulation both in correlation analysis and eQTL analysis tend to cluster to the categories (e.g., transcription, translation, regulation of transcription) that are essential for maintaining the basic life activities of cells. Our findings indicated that DNA methylation has predictive regulation effect on mRNA with a very complex pattern in PBMCs. The results increased our understanding on correlation of methylation and mRNA and also provided useful clues for future epigenetic studies in exploring biological and disease-related regulatory mechanisms in PBMC.

Complexity of the AdS soliton

Science.gov (United States)

Reynolds, Alan P.; Ross, Simon F.

2018-05-01

We consider the holographic complexity conjectures in the context of the AdS soliton, which is the holographic dual of the ground state of a field theory on a torus with antiperiodic boundary conditions for fermions on one cycle. The complexity is a non-trivial function of the size of the circle with antiperiodic boundary conditions, which sets an IR scale in the dual geometry. We find qualitative differences between the calculations of complexity from spatial volume and action (CV and CA). In the CV calculation, the complexity for antiperiodic boundary conditions is smaller than for periodic, and decreases monotonically with increasing IR scale. In the CA calculation, the complexity for antiperiodic boundary conditions is larger than for periodic, and initially increases with increasing IR scale, eventually decreasing to zero as the IR scale becomes of order the UV cutoff. We compare these results to a simple calculation for free fermions on a lattice, where we find the complexity for antiperiodic boundary conditions is larger than for periodic.

Statistical power to detect genetic (covariance of complex traits using SNP data in unrelated samples.

Directory of Open Access Journals (Sweden)

Peter M Visscher

2014-04-01

Full Text Available We have recently developed analysis methods (GREML to estimate the genetic variance of a complex trait/disease and the genetic correlation between two complex traits/diseases using genome-wide single nucleotide polymorphism (SNP data in unrelated individuals. Here we use analytical derivations and simulations to quantify the sampling variance of the estimate of the proportion of phenotypic variance captured by all SNPs for quantitative traits and case-control studies. We also derive the approximate sampling variance of the estimate of a genetic correlation in a bivariate analysis, when two complex traits are either measured on the same or different individuals. We show that the sampling variance is inversely proportional to the number of pairwise contrasts in the analysis and to the variance in SNP-derived genetic relationships. For bivariate analysis, the sampling variance of the genetic correlation additionally depends on the harmonic mean of the proportion of variance explained by the SNPs for the two traits and the genetic correlation between the traits, and depends on the phenotypic correlation when the traits are measured on the same individuals. We provide an online tool for calculating the power of detecting genetic (covariation using genome-wide SNP data. The new theory and online tool will be helpful to plan experimental designs to estimate the missing heritability that has not yet been fully revealed through genome-wide association studies, and to estimate the genetic overlap between complex traits (diseases in particular when the traits (diseases are not measured on the same samples.

Quantum chemical calculations and experimental investigations on 2-aminobenzoic acid-cyclodiphosph(V)azane derivative and its homo-binuclear Cu(II) complex

Science.gov (United States)

El-Gogary, Tarek M.; Alaghaz, Abdel-Nasser M. A.; Ammar, Reda A. A.

2012-03-01

A novel 2-aminobenzoic acid-cyclodiphosph(V)azane ligand H4L and its homo-binuclear Cu(II) complex of the type [Cu2L(H2O)2].2.5 H2O in which L is 1,3-di(-o-pyridyl)-2,4-(dioxo)-2',4'-bis-(2-iminobenzoic acid) cyclodiphosph(V)azane, were synthesized and characterized by different physical techniques. Infrared spectra of the complex indicate deprotonation and coordination of the imine NH and carboxyl COOH groups. It also confirms that nitrogen atom of the pyridine ring contribute to the complexation. Electronic spectra and magnetic susceptibility measurements reveal square-planar geometry for the Cu(II) complex. The elemental analyses and thermogravimetric results have justified the [Cu2L(H2O)2]·2.5H2O composition of the complex. Quantum chemical calculations were utilized to explore the electronic structure and stability of the H4L as well as the binuclear Cu(II) complex. Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of H4L and its binuclear Cu(II) complex. Different tautomers and geometrical isomers of the ligand were optimized at the ab initio DFT level. Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV-VIS spectra which show good agreement with measured electronic spectra.

Condensed, solution and gas phase behaviour of mono- and dinuclear 2,6-diacetylpyridine (dap) hydrazone copper complexes probed by X-ray, mass spectrometry and theoretical calculations.

Science.gov (United States)

Neto, Brenno A D; Viana, Barbara F L; Rodrigues, Thyago S; Lalli, Priscila M; Eberlin, Marcos N; da Silva, Wender A; de Oliveira, Heibbe C B; Gatto, Claudia C

2013-08-28

We describe the synthesis of novel mononuclear and dinuclear copper complexes and an investigation of their behaviour in solution using mass spectrometry (ESI-MS and ESI-MS/MS) and in the solid state using X-ray crystallography. The complexes were synthesized from two widely used diacetylpryridine (dap) ligands, i.e. 2,6-diacetylpyridinebis(benzoic acid hydrazone) and 2,6-diacetylpyridinebis(2-aminobenzoic acid hydrazone). Theoretical calculations (DFT) were used to predict the complex geometries of these new structures, their equilibrium in solution and energies associated with the transformations.

Practical astronomy with your calculator

CERN Document Server

Duffett-Smith, Peter

1989-01-01

Practical Astronomy with your Calculator, first published in 1979, has enjoyed immense success. The author's clear and easy to follow routines enable you to solve a variety of practical and recreational problems in astronomy using a scientific calculator. Mathematical complexity is kept firmly in the background, leaving just the elements necessary for swiftly making calculations. The major topics are: time, coordinate systems, the Sun, the planetary system, binary stars, the Moon, and eclipses. In the third edition there are entirely new sections on generalised coordinate transformations, nutr

Complex calculation and improvement of beam shaping and accelerating system of the ''Sokol'' small-size electrostatic accelerator

International Nuclear Information System (INIS)

Simonenko, A.V.; Pistryak, V.M.; Zats, A.V.; Levchenko, Yu.Z.; Kuz'menko, V.V.

1987-01-01

Features of charged particle accelerated beam shaping in the electrostatic part of the ''Sokol'' small-size accelerator are considered in complex taking into account the electrode real geometry. Effect of the extracting, accelerating electorde potential and accelerator total voltage on beam behaviour is investigated. A modified variation of the beam shaping system, allowing to decrease 2 times the required interval of accelerating electrode potential adjustment and to decrease the beam size in the starting acceleration region, is presented. It permits to simplify the construction and to improve accelerator operation. Comparison of experimental and calculational data on the beam in the improved accelerator variation is carried out. Effect of peripheral parts of accelerating tube electrodes on the beam is investigated

Complex band structure and electronic transmission eigenchannels

DEFF Research Database (Denmark)

Jensen, Anders; Strange, Mikkel; Smidstrup, Soren

2017-01-01

and complex band structure, in this case individual eigenchannel transmissions and different complex bands. We present calculations of decay constants for the two most conductive states as determined by complex band structure and standard DFT Landauer transport calculations for one semi-conductor and two...

Structural Characterization of Am(III)- and Pu(III)-DOTA Complexes.

Science.gov (United States)

Audras, Matthieu; Berthon, Laurence; Berthon, Claude; Guillaumont, Dominique; Dumas, Thomas; Illy, Marie-Claire; Martin, Nicolas; Zilbermann, Israel; Moiseev, Yulia; Ben-Eliyahu, Yeshayahu; Bettelheim, Armand; Cammelli, Sebastiano; Hennig, Christoph; Moisy, Philippe

2017-10-16

The complexation of 1,4,7,10-tetrazacyclodecane-1,4,7,10-tetraacetic acid (DOTA) ligand with two trivalent actinides (Am 3+ and Pu 3+ ) was investigated by UV-visible spectrophotometry, NMR spectroscopy, and extended X-ray absorption fine structure in conjunction with computational methods. The complexation process of these two cations is similar to what has been previously observed with lanthanides(III) of similar ionic radius. The complexation takes place in different steps and ends with the formation of a (1:1) complex [(An(III)DOTA)(H 2 O)] - , where the cation is bonded to the nitrogen atoms of the ring, the four carboxylate arms, and a water molecule to complete the coordination sphere. The formation of An(III)-DOTA complexes is faster than the Ln(III)-DOTA systems of equivalent ionic radius. Furthermore, it is found that An-N distances are slightly shorter than Ln-N distances. Theoretical calculations showed that the slightly higher affinity of DOTA toward Am over Nd is correlated with slightly enhanced ligand-to-metal charge donation arising from oxygen and nitrogen atoms.

Dynamical mean-field theory and path integral renormalisation group calculations of strongly correlated electronic states

Energy Technology Data Exchange (ETDEWEB)

Heilmann, D.B.

2007-02-15

The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)

Dynamical mean-field theory and path integral renormalisation group calculations of strongly correlated electronic states

International Nuclear Information System (INIS)

Heilmann, D.B.

2007-02-01

The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)

Complex Correlation Measure: a novel descriptor for Poincaré plot

Directory of Open Access Journals (Sweden)

Gubbi Jayavardhana

2009-08-01

Full Text Available Abstract Background Poincaré plot is one of the important techniques used for visually representing the heart rate variability. It is valuable due to its ability to display nonlinear aspects of the data sequence. However, the problem lies in capturing temporal information of the plot quantitatively. The standard descriptors used in quantifying the Poincaré plot (SD1, SD2 measure the gross variability of the time series data. Determination of advanced methods for capturing temporal properties pose a significant challenge. In this paper, we propose a novel descriptor "Complex Correlation Measure (CCM" to quantify the temporal aspect of the Poincaré plot. In contrast to SD1 and SD2, the CCM incorporates point-to-point variation of the signal. Methods First, we have derived expressions for CCM. Then the sensitivity of descriptors has been shown by measuring all descriptors before and after surrogation of the signal. For each case study, lag-1 Poincaré plots were constructed for three groups of subjects (Arrhythmia, Congestive Heart Failure (CHF and those with Normal Sinus Rhythm (NSR, and the new measure CCM was computed along with SD1 and SD2. ANOVA analysis distribution was used to define the level of significance of mean and variance of SD1, SD2 and CCM for different groups of subjects. Results CCM is defined based on the autocorrelation at different lags of the time series, hence giving an in depth measurement of the correlation structure of the Poincaré plot. A surrogate analysis was performed, and the sensitivity of the proposed descriptor was found to be higher as compared to the standard descriptors. Two case studies were conducted for recognizing arrhythmia and congestive heart failure (CHF subjects from those with NSR, using the Physionet database and demonstrated the usefulness of the proposed descriptors in biomedical applications. CCM was found to be a more significant (p = 6.28E-18 parameter than SD1 and SD2 in discriminating

Complex terrain and wind lidars

Energy Technology Data Exchange (ETDEWEB)

Bingoel, F.

2009-08-15

This thesis includes the results of a PhD study about complex terrain and wind lidars. The study mostly focuses on hilly and forested areas. Lidars have been used in combination with cups, sonics and vanes, to reach the desired vertical measurement heights. Several experiments are performed in complex terrain sites and the measurements are compared with two different flow models; a linearised flow model LINCOM and specialised forest model SCADIS. In respect to the lidar performance in complex terrain, the results showed that horizontal wind speed errors measured by a conically scanning lidar can be of the order of 3-4% in moderately-complex terrain and up to 10% in complex terrain. The findings were based on experiments involving collocated lidars and meteorological masts, together with flow calculations over the same terrains. The lidar performance was also simulated with the commercial software WAsP Engineering 2.0 and was well predicted except for some sectors where the terrain is particularly steep. Subsequently, two experiments were performed in forested areas; where the measurements are recorded at a location deep-in forest and at the forest edge. Both sites were modelled with flow models and the comparison of the measurement data with the flow model outputs showed that the mean wind speed calculated by LINCOM model was only reliable between 1 and 2 tree height (h) above canopy. The SCADIS model reported better correlation with the measurements in forest up to approx6h. At the forest edge, LINCOM model was used by allocating a slope half-in half out of the forest based on the suggestions of previous studies. The optimum slope angle was reported as 17 deg.. Thus, a suggestion was made to use WAsP Engineering 2.0 for forest edge modelling with known limitations and the applied method. The SCADIS model worked better than the LINCOM model at the forest edge but the model reported closer results to the measurements at upwind than the downwind and this should be

Computational studies of a paramagnetic planar dibenzotetraaza[14]annulene Ni(II) complex.

Science.gov (United States)

Rabaâ, Hassan; Khaledi, Hamid; Olmstead, Marilyn M; Sundholm, Dage

2015-05-28

A square-planar Ni(II) dibenzotetraaza[14]annulene complex substituted with two 3,3-dimethylindolenine groups in the meso positions has recently been synthesized and characterized experimentally. In the solid-state, the Ni(II) complex forms linear π-interacting stacks with Ni···Ni separations of 3.448(2) Å. Measurements of the temperature dependence of the magnetic susceptibility revealed a drastic change in the magnetic properties at a temperature of 13 K, indicating a transition from low-to-high spin states. The molecular structures of the free-base ligand, the lowest singlet, and triplet states of the monomer and the dimer of the Ni complex have been studied computationally using density functional theory (DFT) and ab initio correlation levels of theory. In calculations at the second-order Møller-Plesset (MP2) perturbation theory level, a large energy of 260 kcal mol(-1) was obtained for the singlet-triplet splitting, suggesting that an alternative explanation of the observed magnetic properties is needed. The large energy splitting between the singlet and triplet states suggests that the observed change in the magnetism at very low temperatures is due to spin-orbit coupling effects originating from weak interactions between the fine-structure states of the Ni cations in the complex. The lowest electronic excitation energies of the dibenzotetraaza[14]annulene Ni(II) complex calculated at the time-dependent density functional theory (TDDFT) levels are in good agreement with values deduced from the experimental UV-vis spectrum. Calculations at the second-order algebraic-diagrammatic construction (ADC(2)) level on the dimer of the meso-substituted 3,3-dimethylindolenine dibenzotetraaza[14] annulene Ni(II) complex yielded Stokes shifts of 85-100 nm for the lowest excited singlet states. Calculations of the strength of the magnetically induced ring current for the free-base 3,3-dimethylindolenine-substituted dibenzotetraaza[14]annulene show that the annulene

Electron correlation within the relativistic no-pair approximation

Energy Technology Data Exchange (ETDEWEB)

Almoukhalalati, Adel; Saue, Trond, E-mail: trond.saue@irsamc.ups-tlse.fr [Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS — Université Toulouse III-Paul Sabatier, 118 route de Narbonne, F-31062 Toulouse (France); Knecht, Stefan [ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich (Switzerland); Jensen, Hans Jørgen Aa. [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M (Denmark); Dyall, Kenneth G. [Dirac Solutions, 10527 NW Lost Park Drive, Portland, Oregon 97229 (United States)

2016-08-21

This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the “exact” value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the

Perturbed angular correlation

International Nuclear Information System (INIS)

Fabris, J.D.

1977-01-01

The electric quadrupolar interaction in some hafnium complexes, measured at the metal nucleus level is studied. For that purpose, the technique of γ-γ perturbed angular correlation is used: the frequencies of quadrupolar interaction are compared with some hafnium α-hydroxicarboxilates, namely glycolate, lactate, mandelate and benzylate; the influence of the temperature on the quadrupolar coupling on the hafnium tetramandelate is studied; finally, the effects associated with the capture of thermal neutrons by hafnium tetramandelate are examined locally at the nuclear level. The first group of results shows significant differences in a series of complexes derived from glycolic acid. On the other hand, the substitution of the protons in hafnium tetramandelate structure by some alkaline cations permits to verify a correlation between the variations in the quadrupolar coupling and the electronegativities of the substituent elements. Measurements at high temperatures show that this complex is thermally stable at 100 and 150 0 C. It is possible to see the appearance of two distinct sites for the probe nucleus, after heating the sample at 100 0 C for prolonged time. This fact is attributed to a probable interconversion among the postulated structural isomers for the octacoordinated compounds. Finally, measurements of angular correlation on the irradiated complex show that there is an effective destruction of the target molecule by neutron capture [pt

Thermodynamic equilibrium-air correlations for flowfield applications

Science.gov (United States)

Zoby, E. V.; Moss, J. N.

1981-01-01

Equilibrium-air thermodynamic correlations have been developed for flowfield calculation procedures. A comparison between the postshock results computed by the correlation equations and detailed chemistry calculations is very good. The thermodynamic correlations are incorporated in an approximate inviscid flowfield code with a convective heating capability for the purpose of defining the thermodynamic environment through the shock layer. Comparisons of heating rates computed by the approximate code and a viscous-shock-layer method are good. In addition to presenting the thermodynamic correlations, the impact of several viscosity models on the convective heat transfer is demonstrated.

Surface Complexation Modeling in Variable Charge Soils: Charge Characterization by Potentiometric Titration

Directory of Open Access Journals (Sweden)

Giuliano Marchi

2015-10-01

Full Text Available ABSTRACT Intrinsic equilibrium constants of 17 representative Brazilian Oxisols were estimated from potentiometric titration measuring the adsorption of H+ and OH− on amphoteric surfaces in suspensions of varying ionic strength. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. The former was fitted by calculating total site concentration from curve fitting estimates and pH-extrapolation of the intrinsic equilibrium constants to the PZNPC (hand calculation, considering one and two reactive sites, and by the FITEQL software. The latter was fitted only by FITEQL, with one reactive site. Soil chemical and physical properties were correlated to the intrinsic equilibrium constants. Both surface complexation models satisfactorily fit our experimental data, but for results at low ionic strength, optimization did not converge in FITEQL. Data were incorporated in Visual MINTEQ and they provide a modeling system that can predict protonation-dissociation reactions in the soil surface under changing environmental conditions.

Benchmark calculation of subchannel analysis codes

International Nuclear Information System (INIS)

1996-02-01

In order to evaluate the analysis capabilities of various subchannel codes used in thermal-hydraulic design of light water reactors, benchmark calculations were performed. The selected benchmark problems and major findings obtained by the calculations were as follows: (1)As for single-phase flow mixing experiments between two channels, the calculated results of water temperature distribution along the flow direction were agreed with experimental results by tuning turbulent mixing coefficients properly. However, the effect of gap width observed in the experiments could not be predicted by the subchannel codes. (2)As for two-phase flow mixing experiments between two channels, in high water flow rate cases, the calculated distributions of air and water flows in each channel were well agreed with the experimental results. In low water flow cases, on the other hand, the air mixing rates were underestimated. (3)As for two-phase flow mixing experiments among multi-channels, the calculated mass velocities at channel exit under steady-state condition were agreed with experimental values within about 10%. However, the predictive errors of exit qualities were as high as 30%. (4)As for critical heat flux(CHF) experiments, two different results were obtained. A code indicated that the calculated CHF's using KfK or EPRI correlations were well agreed with the experimental results, while another code suggested that the CHF's were well predicted by using WSC-2 correlation or Weisman-Pei mechanistic model. (5)As for droplets entrainment and deposition experiments, it was indicated that the predictive capability was significantly increased by improving correlations. On the other hand, a remarkable discrepancy between codes was observed. That is, a code underestimated the droplet flow rate and overestimated the liquid film flow rate in high quality cases, while another code overestimated the droplet flow rate and underestimated the liquid film flow rate in low quality cases. (J.P.N.)

Thermohydraulic calculations of PWR primary circuits

International Nuclear Information System (INIS)

Botelho, D.A.

1984-01-01

Some mathematical and numerical models from Retran computer codes aiming to simulate reactor transients, are presented. The equations used for calculating one-dimensional flow are integrated using mathematical methods from Flash code, with steam code to correlate the variables from thermodynamic state. The algorithm obtained was used for calculating a PWR reactor. (E.G.) [pt

Quantum correlator outside a Schwarzschild black hole

Directory of Open Access Journals (Sweden)

Claudia Buss

2018-01-01

Full Text Available We calculate the quantum correlator in Schwarzschild black hole space–time. We perform the calculation for a scalar field in three different quantum states: Boulware, Unruh and Hartle–Hawking, and for points along a timelike circular geodesic. The results show that the correlator presents a global fourfold singularity structure, which is state-independent. Our results also show the different correlations in the three different quantum states arising in-between the singularities.

Genome-Wide Phylogenetic Comparative Analysis of Plant Transcriptional Regulation: A Timeline of Loss, Gain, Expansion, and Correlation with Complexity

OpenAIRE

Lang, Daniel; Weiche, Benjamin; Timmerhaus, Gerrit; Richardt, Sandra; Ria?o-Pach?n, Diego M.; Corr?a, Luiz G. G.; Reski, Ralf; Mueller-Roeber, Bernd; Rensing, Stefan A.

2010-01-01

Evolutionary retention of duplicated genes encoding transcription-associated proteins (TAPs, comprising transcription factors and other transcriptional regulators) has been hypothesized to be positively correlated with increasing morphological complexity and paleopolyploidizations, especially within the plant kingdom. Here, we present the most comprehensive set of classification rules for TAPs and its application for genome-wide analyses of plants and algae. Using a dated species tree and phy...

Molecular dynamics calculation of shear viscosity for molten salt

International Nuclear Information System (INIS)

Okamoto, Yoshihiro; Yokokawa, Mitsuo; Ogawa, Toru

1993-12-01

A computer program of molecular dynamics simulation has been made to calculate shear viscosity of molten salt. Correlation function for an off-diagonal component of stress tensor can be obtained as the results of calculation. Shear viscosity is calculated by integration of the correlation function based on the Kubo-type formula. Shear viscosities for a molten KCl ranging in temperature from 1047K to 1273K were calculated using the program. Calculation of 10 5 steps (1 step corresponds to 5 x 10 -15 s) was performed for each temperature in the 216 ions system. The obtained results were in good agreement with the reported experimental values. The program has been vectorized to achieve a faster computation in supercomputer. It makes possible to calculate the viscosity using a large number of statistics amounting to several million MD steps. (author)

A partitioned correlation function interaction approach for describing electron correlation in atoms

International Nuclear Information System (INIS)

Verdebout, S; Godefroid, M; Rynkun, P; Jönsson, P; Gaigalas, G; Fischer, C Froese

2013-01-01

The traditional multiconfiguration Hartree–Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core–valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the

A partitioned correlation function interaction approach for describing electron correlation in atoms

Science.gov (United States)

Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

2013-04-01

The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR

Wind turbine sound pressure level calculations at dwellings.

Science.gov (United States)

Keith, Stephen E; Feder, Katya; Voicescu, Sonia A; Soukhovtsev, Victor; Denning, Allison; Tsang, Jason; Broner, Norm; Leroux, Tony; Richarz, Werner; van den Berg, Frits

2016-03-01

This paper provides calculations of outdoor sound pressure levels (SPLs) at dwellings for 10 wind turbine models, to support Health Canada's Community Noise and Health Study. Manufacturer supplied and measured wind turbine sound power levels were used to calculate outdoor SPL at 1238 dwellings using ISO [(1996). ISO 9613-2-Acoustics] and a Swedish noise propagation method. Both methods yielded statistically equivalent results. The A- and C-weighted results were highly correlated over the 1238 dwellings (Pearson's linear correlation coefficient r > 0.8). Calculated wind turbine SPLs were compared to ambient SPLs from other sources, estimated using guidance documents from the United States and Alberta, Canada.

Estimation of ΔR/R values by benchmark study of the Mössbauer Isomer shifts for Ru, Os complexes using relativistic DFT calculations

Energy Technology Data Exchange (ETDEWEB)

Kaneko, Masashi [Japan Atomic Energy Agency, Nuclear Science and Engineering Center (Japan); Yasuhara, Hiroki; Miyashita, Sunao; Nakashima, Satoru, E-mail: snaka@hiroshima-u.ac.jp [Hiroshima University, Graduate School of Science (Japan)

2017-11-15

The present study applies all-electron relativistic DFT calculation with Douglas-Kroll-Hess (DKH) Hamiltonian to each ten sets of Ru and Os compounds. We perform the benchmark investigation of three density functionals (BP86, B3LYP and B2PLYP) using segmented all-electron relativistically contracted (SARC) basis set with the experimental Mössbauer isomer shifts for {sup 99}Ru and {sup 189}Os nuclides. Geometry optimizations at BP86 theory of level locate the structure in a local minimum. We calculate the contact density to the wavefunction obtained by a single point calculation. All functionals show the good linear correlation with experimental isomer shifts for both {sup 99}Ru and {sup 189}Os. Especially, B3LYP functional gives a stronger correlation compared to BP86 and B2PLYP functionals. The comparison of contact density between SARC and well-tempered basis set (WTBS) indicated that the numerical convergence of contact density cannot be obtained, but the reproducibility is less sensitive to the choice of basis set. We also estimate the values of ΔR/R, which is an important nuclear constant, for {sup 99}Ru and {sup 189}Os nuclides by using the benchmark results. The sign of the calculated ΔR/R values is consistent with the predicted data for {sup 99}Ru and {sup 189}Os. We obtain computationally the ΔR/R values of {sup 99}Ru and {sup 189}Os (36.2 keV) as 2.35×10{sup −4} and −0.20×10{sup −4}, respectively, at B3LYP level for SARC basis set.

Ignition delay time correlation of fuel blends based on Livengood-Wu description

KAUST Repository

Khaled, Fathi

2017-08-17

In this work, a universal methodology for ignition delay time (IDT) correlation of multicomponent fuel mixtures is reported. The method is applicable over wide ranges of temperatures, pressures, and equivalence ratios. n-Heptane, iso-octane, toluene, ethanol and their blends are investigated in this study because of their relevance to gasoline surrogate formulation. The proposed methodology combines benefits from the Livengood-Wu integral, the cool flame characteristics and the Arrhenius behavior of the high-temperature ignition delay time to suggest a simple and comprehensive formulation for correlating the ignition delay times of pure components and blends. The IDTs of fuel blends usually have complex dependences on temperature, pressure, equivalence ratio and composition of the blend. The Livengood-Wu integral is applied here to relate the NTC region and the cool flame phenomenon. The integral is further extended to obtain a relation between the IDTs of fuel blends and pure components. Ignition delay times calculated using the proposed methodology are in excellent agreement with those simulated using a detailed chemical kinetic model for n-heptane, iso-octane, toluene, ethanol and blends of these components. Finally, very good agreement is also observed for combustion phasing in homogeneous charge compression ignition (HCCI) predictions between simulations performed with detailed chemistry and calculations using the developed ignition delay correlation.

Core calculations of JMTR

Energy Technology Data Exchange (ETDEWEB)

Nagao, Yoshiharu [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment

1998-03-01

In material testing reactors like the JMTR (Japan Material Testing Reactor) of 50 MW in Japan Atomic Energy Research Institute, the neutron flux and neutron energy spectra of irradiated samples show complex distributions. It is necessary to assess the neutron flux and neutron energy spectra of an irradiation field by carrying out the nuclear calculation of the core for every operation cycle. In order to advance core calculation, in the JMTR, the application of MCNP to the assessment of core reactivity and neutron flux and spectra has been investigated. In this study, in order to reduce the time for calculation and variance, the comparison of the results of the calculations by the use of K code and fixed source and the use of Weight Window were investigated. As to the calculation method, the modeling of the total JMTR core, the conditions for calculation and the adopted variance reduction technique are explained. The results of calculation are shown. Significant difference was not observed in the results of neutron flux calculations according to the difference of the modeling of fuel region in the calculations by K code and fixed source. The method of assessing the results of neutron flux calculation is described. (K.I.)

Tantrums, Emotion Reactions and Their EEG Correlates in Childhood Benign Rolandic Epilepsy vs. Complex Partial Seizures: Exploratory Observations.

Science.gov (United States)

Potegal, Michael; Drewel, Elena H; MacDonald, John T

2018-01-01

We explored associations between EEG pathophysiology and emotional/behavioral (E/B) problems of children with two types of epilepsy using standard parent questionnaires and two new indicators: tantrums recorded by parents at home and brief, emotion-eliciting situations in the laboratory. Children with Benign Rolandic epilepsy (BRE, N = 6) reportedly had shorter, more angry tantrums from which they recovered quickly. Children with Complex Partial Seizures (CPS, N = 13) had longer, sadder tantrums often followed by bad moods. More generally, BRE correlated with anger and aggression; CPS with sadness and withdrawal. Scores of a composite group of siblings ( N = 11) were generally intermediate between the BRE and CPS groups. Across all children, high voltage theta and/or interictal epileptiform discharges (IEDs) correlated with negative emotional reactions. Such EEG abnormalities in left hemisphere correlated with greater social fear, right hemisphere EEG abnormalities with greater anger. Right hemisphere localization in CPS was also associated with parent-reported problems at home. If epilepsy alters neural circuitry thereby increasing negative emotions, additional assessment of anti-epileptic drug treatment of epilepsy-related E/B problems would be warranted.

CALCULATION OF CHEMICAL ATMOSPHERE ESTIMATION GIVEN THE COMPLEX TERRAIN

Directory of Open Access Journals (Sweden)

M. M. Biliaiev

2010-06-01

Full Text Available The 3D numerical model was used to simulate the toxic gas dispersion over a complex terrain after an accident spillage. The model is based on the K-gradient transport model and the model of potential flow. The results of numerical experiment are presented.

DFT calculations, spectroscopic, thermal analysis and biological activity of Sm(III) and Tb(III) complexes with 2-aminobenzoic and 2-amino-5-chloro-benzoic acids

Science.gov (United States)

Essawy, Amr A.; Afifi, Manal A.; Moustafa, H.; El-Medani, S. M.

2014-10-01

The complexes of Sm(III) and Tb(III) with 2-aminobenzoic acid (anthranilic acid, AA) and 2-amino-5-chlorobenzoic acid (5-chloroanthranilic acid, AACl) were synthesized and characterized based on elemental analysis, IR and mass spectroscopy. The data are in accordance with 1:3 [Metal]:[Ligand] ratio. On the basis of the IR analysis, it was found that the metals were coordinated to bidentate anthranilic acid via the ionised oxygen of the carboxylate group and to the nitrogen of amino group. While in 5-chloroanthranilic acid, the metals were coordinated oxidatively to the bidentate carboxylate group without bonding to amino group; accordingly, a chlorine-affected coordination and reactivity-diversity was emphasized. Thermal analyses (TGA) and biological activity of the complexes were also investigated. Density Functional Theory (DFT) calculations at the B3LYP/6-311++G (d,p)_ level of theory have been carried out to investigate the equilibrium geometry of the ligand. The optimized geometry parameters of the complexes were evaluated using SDDALL basis set. Moreover, total energy, energy of HOMO and LUMO and Mullikan atomic charges were calculated. In addition, dipole moment and orientation have been performed and discussed.

Reactor perturbation calculations by Monte Carlo methods

International Nuclear Information System (INIS)

Gubbins, M.E.

1965-09-01

Whilst Monte Carlo methods are useful for reactor calculations involving complicated geometry, it is difficult to apply them to the calculation of perturbation worths because of the large amount of computing time needed to obtain good accuracy. Various ways of overcoming these difficulties are investigated in this report, with the problem of estimating absorbing control rod worths particularly in mind. As a basis for discussion a method of carrying out multigroup reactor calculations by Monte Carlo methods is described. Two methods of estimating a perturbation worth directly, without differencing two quantities of like magnitude, are examined closely but are passed over in favour of a third method based on a correlation technique. This correlation method is described, and demonstrated by a limited range of calculations for absorbing control rods in a fast reactor. In these calculations control rod worths of between 1% and 7% in reactivity are estimated to an accuracy better than 10% (3 standard errors) in about one hour's computing time on the English Electric KDF.9 digital computer. (author)

Plasmon Lifetime in K: A Case Study of Correlated Electrons in Solids Amenable to Ab Initio Theory

International Nuclear Information System (INIS)

Ku, W.; Eguiluz, A.G.

1999-01-01

We solve the puzzle posed by the anomalous dispersion of the plasmon linewidth in K via all-electron density-response calculations, performed within the framework of time-dependent density-functional theory. The key damping mechanism is shown to be decay into particle-hole pairs involving empty states of d symmetry. While the effect of many-particle correlations is small, the correlations built into the 'final-state' d bands play an important, and novel, role related to the phase-space complexity introduced by these flat bands. Our case study of plasmon lifetime in K illustrates the importance of ab initio paradigms for the study of excitations in correlated-electron systems. copyright 1999 The American Physical Society

Meta-GWAS Accuracy and Power (MetaGAP Calculator Shows that Hiding Heritability Is Partially Due to Imperfect Genetic Correlations across Studies.

Directory of Open Access Journals (Sweden)

Ronald de Vlaming

2017-01-01

Full Text Available Large-scale genome-wide association results are typically obtained from a fixed-effects meta-analysis of GWAS summary statistics from multiple studies spanning different regions and/or time periods. This approach averages the estimated effects of genetic variants across studies. In case genetic effects are heterogeneous across studies, the statistical power of a GWAS and the predictive accuracy of polygenic scores are attenuated, contributing to the so-called 'missing heritability'. Here, we describe the online Meta-GWAS Accuracy and Power (MetaGAP calculator (available at www.devlaming.eu which quantifies this attenuation based on a novel multi-study framework. By means of simulation studies, we show that under a wide range of genetic architectures, the statistical power and predictive accuracy provided by this calculator are accurate. We compare the predictions from the MetaGAP calculator with actual results obtained in the GWAS literature. Specifically, we use genomic-relatedness-matrix restricted maximum likelihood to estimate the SNP heritability and cross-study genetic correlation of height, BMI, years of education, and self-rated health in three large samples. These estimates are used as input parameters for the MetaGAP calculator. Results from the calculator suggest that cross-study heterogeneity has led to attenuation of statistical power and predictive accuracy in recent large-scale GWAS efforts on these traits (e.g., for years of education, we estimate a relative loss of 51-62% in the number of genome-wide significant loci and a relative loss in polygenic score R2 of 36-38%. Hence, cross-study heterogeneity contributes to the missing heritability.

Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy.

Science.gov (United States)

Niu, Shuqiang; Huang, Dao-Ling; Dau, Phuong D; Liu, Hong-Tao; Wang, Lai-Sheng; Ichiye, Toshiko

2014-03-11

Broken-symmetry density functional theory (BS-DFT) calculations are assessed for redox energetics [Cu(SCH 3 ) 2 ] 1-/0 , [Cu(NCS) 2 ] 1-/0 , [FeCl 4 ] 1-/0 , and [Fe(SCH 3 ) 4 ] 1-/0 against vertical detachment energies (VDE) from valence photoelectron spectroscopy (PES), as a prelude to studies of metalloprotein analogs. The M06 and B3LYP hybrid functionals give VDE that agree with the PES VDE for the Fe complexes, but both underestimate it by ∼400 meV for the Cu complexes; other hybrid functionals give VDEs that are an increasing function of the amount of Hartree-Fock (HF) exchange and so cannot show good agreement for both Cu and Fe complexes. Range-separated (RS) functionals appear to give a better distribution of HF exchange since the negative HOMO energy is approximately equal to the VDEs but also give VDEs dependent on the amount of HF exchange, sometimes leading to ground states with incorrect electron configurations; the LRC- ω PBEh functional reduced to 10% HF exchange at short-range give somewhat better values for both, although still ∼150 meV too low for the Cu complexes and ∼50 meV too high for the Fe complexes. Overall, the results indicate that while HF exchange compensates for self-interaction error in DFT calculations of both Cu and Fe complexes, too much may lead to more sensitivity to nondynamical correlation in the spin-polarized Fe complexes.

Correlating contact line capillarity and dynamic contact angle hysteresis in surfactant-nanoparticle based complex fluids

Science.gov (United States)

Harikrishnan, A. R.; Dhar, Purbarun; Agnihotri, Prabhat K.; Gedupudi, Sateesh; Das, Sarit K.

2018-04-01

Dynamic wettability and contact angle hysteresis can be correlated to shed insight onto any solid-liquid interaction. Complex fluids are capable of altering the expected hysteresis and dynamic wetting behavior due to interfacial interactions. We report the effect of capillary number on the dynamic advancing and receding contact angles of surfactant-based nanocolloidal solutions on hydrophilic, near hydrophobic, and superhydrophobic surfaces by performing forced wetting and de-wetting experiments by employing the embedded needle method. A segregated study is performed to infer the contributing effects of the constituents and effects of particle morphology. The static contact angle hysteresis is found to be a function of particle and surfactant concentrations and greatly depends on the nature of the morphology of the particles. An order of estimate of line energy and a dynamic flow parameter called spreading factor and the transient variations of these parameters are explored which sheds light on the dynamics of contact line movement and response to perturbation of three-phase contact. The Cox-Voinov-Tanner law was found to hold for hydrophilic and a weak dependency on superhydrophobic surfaces with capillary number, and even for the complex fluids, with a varying degree of dependency for different fluids.

Correlations Between Sea-Surface Salinity Tendencies and Freshwater Fluxes in the Pacific Ocean

Science.gov (United States)

Li, Zhen; Adamec, David

2007-01-01

Temporal changes in sea-surface salinity (SSS) from 21 years of a high resolution model integration of the Pacific Ocean are correlated with the freshwater flux that was used to force the integration. The correlations are calculated on a 1 x10 grid, and on a monthly scale to assess the possibility of deducing evaporation minus precipitation (E-P) fields from the salinity measurements to be taken by the upcoming Aquarius/SAC-D mission. Correlations between the monthly mean E-P fields and monthly mean SSS temporal tendencies are mainly zonally-oriented, and are highest where the local precipitation is relatively high. Nonseasonal (deviations from the monthly mean) correlations are highest along mid-latitude storm tracks and are relatively small in the tropics. The response of the model's surface salinity to surface forcing is very complex, and retrievals of freshwater fluxes from SSS measurements alone will require consideration of other processes, including horizontal advection and vertical mixing, rather than a simple balance between the two.

Theoretical calculations of electron-impact and radiative processes in atoms

International Nuclear Information System (INIS)

Pindzola, M.S.

1975-01-01

Electron-impact and radiative processes in atoms are investigated with particular attention paid to the effects of electron correlations. Using the optical potential method, the cross section for the elastic scattering of electrons by the neutral argon atom is calculated from 0 to 300 eV. Corrections to the Hartree--Fock cross section are obtained from a many-particle perturbation expansion. The effects of electron correlations are found to be quite significant at low energy. The optical potential results are compared with a polarized orbital calculation, the Born approximation and experiment. The 2s and 2p excitation cross sections for electron scattering on hydrogen are calculated by two similar methods. The distorted wave method is applied and the effect of calculating the outgoing scattered electron in the potential of the initial or final state is investigated. The imaginary part of the optical potential is also calculated in lowest order by the use of many-body diagrams. The subshell photoionization cross sections in argon are calculated using the acceleration, length and velocity forms of the dipole operator. First order electron correlation corrections to the Hartree--Fock approximation are obtained through the use of many-body perturbation theory. Also investigated is the two photon ionization cross section for the neutral argon atom. A double perturbation expansion in the Coulomb correlations and the atom-radiation field interaction is made. Contributions from intermediate states are obtained by direct summation over Hartree--Fock bound and continuum single particle states. The effects of electron correlations and photon radiative corrections are investigated

Correlation Measurements on Small Mobile Devices

DEFF Research Database (Denmark)

Yanakiev, Boyan Radkov; Nielsen, Jesper Ødum; Christensen, Morten

2012-01-01

Here, analysis of the antenna correlation at the design stage is done, with focus on measurement techniques. Various theoretical definitions of correlations are used with the corresponding measured data required. The problems related to the coaxial measurement cables, when calculating correlation...

Approach to determine measurement uncertainty in complex nanosystems with multiparametric dependencies and multivariate output quantities

Science.gov (United States)

Hampel, B.; Liu, B.; Nording, F.; Ostermann, J.; Struszewski, P.; Langfahl-Klabes, J.; Bieler, M.; Bosse, H.; Güttler, B.; Lemmens, P.; Schilling, M.; Tutsch, R.

2018-03-01

In many cases, the determination of the measurement uncertainty of complex nanosystems provides unexpected challenges. This is in particular true for complex systems with many degrees of freedom, i.e. nanosystems with multiparametric dependencies and multivariate output quantities. The aim of this paper is to address specific questions arising during the uncertainty calculation of such systems. This includes the division of the measurement system into subsystems and the distinction between systematic and statistical influences. We demonstrate that, even if the physical systems under investigation are very different, the corresponding uncertainty calculation can always be realized in a similar manner. This is exemplarily shown in detail for two experiments, namely magnetic nanosensors and ultrafast electro-optical sampling of complex time-domain signals. For these examples the approach for uncertainty calculation following the guide to the expression of uncertainty in measurement (GUM) is explained, in which correlations between multivariate output quantities are captured. To illustate the versatility of the proposed approach, its application to other experiments, namely nanometrological instruments for terahertz microscopy, dimensional scanning probe microscopy, and measurement of concentration of molecules using surface enhanced Raman scattering, is shortly discussed in the appendix. We believe that the proposed approach provides a simple but comprehensive orientation for uncertainty calculation in the discussed measurement scenarios and can also be applied to similar or related situations.

Total energy calculations from self-energy models

International Nuclear Information System (INIS)

Sanchez-Friera, P.

2001-06-01

Density-functional theory is a powerful method to calculate total energies of large systems of interacting electrons. The usefulness of this method, however, is limited by the fact that an approximation is required for the exchange-correlation energy. Currently used approximations (LDA and GGA) are not sufficiently accurate in many physical problems, as for instance the study of chemical reactions. It has been shown that exchange-correlation effects can be accurately described via the self-energy operator in the context of many-body perturbation theory. This is, however, a computationally very demanding approach. In this thesis a new scheme for calculating total energies is proposed, which combines elements from many-body perturbation theory and density-functional theory. The exchange-correlation energy functional is built from a simplified model of the self-energy, that nevertheless retains the main features of the exact operator. The model is built in such way that the computational effort is not significantly increased with respect to that required in a typical density-functional theory calculation. (author)

Electron correlation effects on geometries and 19F shieldings of fluorobenzenes

International Nuclear Information System (INIS)

Webb, G.A.; Karadakov, P.B.; England, J.A.

2000-01-01

In order to include the effects of electron correlation in ab initio molecular orbital calculations it is necessary to go beyond the single determinant Hartree-Fock (HF) level of theory. In the present investigation the influences of both dynamic and non-dynamic correlation effects on the optimised geometries and 19 F nuclear shielding calculations of the twelve fluorobenzenes are reported.The non-dynamic electron correlation effects are represented by complete-active space self-consistent field (CASSCF) calculations. Second- and fourth-order Moller-Plesset (MP2 and MP4) calculations are used to describe the dynamic electron correlation effects. Some density-functional (DFT) results are also reported which do not distinguish between dynamic and non-dynamic electron correlation. Following the correlated geometry optimisations 19 F nuclear shielding calculations were performed using the gauge-included atomic orbitals (GIAO) procedure, these were undertaken with wave functions which include various levels of electron correlation including HF, CASSCF and MP2. For the calculations of the optimised geometries, and some of the nuclear shieldings the 6-13G** basis set s used whereas the locally-dense [6-13G** on C and H and 6-311++G(2d,2p) on F] set is used for some of the shielding calculations. A comparison of the results of HF shielding calculations using other basis sets is included. Comparison of the calculated geometry and shielding results with relevant, reported, experimental data is made. (author)

Shielding calculational system for plutonium

International Nuclear Information System (INIS)

Zimmerman, M.G.; Thomsen, D.H.

1975-08-01

A computer calculational system has been developed and assembled specifically for calculating dose rates in AEC plutonium fabrication facilities. The system consists of two computer codes and all nuclear data necessary for calculation of neutron and gamma dose rates from plutonium. The codes include the multigroup version of the Battelle Monte Carlo code for solution of general neutron and gamma shielding problems and the PUSHLD code for solution of shielding problems where low energy gamma and x-rays are important. The nuclear data consists of built in neutron and gamma yields and spectra for various plutonium compounds, an automatic calculation of age effects and all cross-sections commonly used. Experimental correlations have been performed to verify portions of the calculational system. (23 tables, 7 figs, 16 refs) (U.S.)

Quantum chemical studies on electronic structure and photodynamics of ruthenium complexes

International Nuclear Information System (INIS)

Freitag, L.

2015-01-01

Ruthenium complexes have found their way into many applications in the last decades. Among those, ruthenium polypyridyl compounds have been employed as light harvesting devices and photosensitisers in artificial photosynthesis and molecular photocatalysis. Ruthenium nitrosyl complexes are rapidly emerging as NO delivery agents to biological tissues with promising applications in anticancer photodynamic therapy, thanks to their ability to photorelease nitric oxide (NO). This thesis encompasses computational studies on reactivity, electronic structure, excited states and photodynamics of several ruthenium nitrosyl and polypyridyl complexes. The first part of the thesis deals with ruthenium nitrosyls. The cis-trans isomerisation mechanism of RuHIndNO, a ruthenium nitrosyl derivate of the prominent anti-cancer drug candidate KP1019, is investigated with density functional theory calculations. Next, the electronic structure of the ground and the first excited triplet state of RuHIndNO is studied with multiconfigurational methods including the density-matrix renormalisation group (DMRG). The obtained multiconfigurational wavefunctions and DMRG-based orbital entanglement analysis provides theoretical insight into the non-innocence of the NO ligand in nitrosyl complexes by describing the electron correlation in the Ru--NO bond and assigning oxidation states to the metal and the NO ligand. Another study is performed on excited states of ruthenium nitrosyl complexes with quantum chemical calculations and surface-hopping dynamics to obtain insights into the photodissociation mechanism of NO. The second part of this thesis is devoted to the excited states and photophysics of ruthenium polypyridyl complexes. Accurate excitation energies of tris(2,2-bipyridine)ruthenium (II), the prototype ruthenium polypyridyl are obtained with multiconfigurational calculations assisted by an orbital entanglement analysis. Subsequently, the effect of the ligand substitution on the photophysics

The Calculator of Anti-Alzheimer's Diet. Macronutrients.

Science.gov (United States)

Studnicki, Marcin; Woźniak, Grażyna; Stępkowski, Dariusz

2016-01-01

The opinions about optimal proportions of macronutrients in a healthy diet have changed significantly over the last century. At the same time nutritional sciences failed to provide strong evidence backing up any of the variety of views on macronutrient proportions. Herein we present an idea how these proportions can be calculated to find an optimal balance of macronutrients with respect to prevention of Alzheimer's Disease (AD) and dementia. These calculations are based on our published observation that per capita personal income (PCPI) in the USA correlates with age-adjusted death rates for AD (AADR). We have previously reported that PCPI through the period 1925-2005 correlated with AADR in 2005 in a remarkable, statistically significant oscillatory manner, as shown by changes in the correlation coefficient R (Roriginal). A question thus arises what caused the oscillatory behavior of Roriginal? What historical events in the life of 2005 AD victims had shaped their future with AD? Looking for the answers we found that, considering changes in the per capita availability of macronutrients in the USA in the period 1929-2005, we can mathematically explain the variability of Roriginal for each quarter of a human life. On the basis of multiple regression of Roriginal with regard to the availability of three macronutrients: carbohydrates, total fat, and protein, with or without alcohol, we propose seven equations (referred to as "the calculator" throughout the text) which allow calculating optimal changes in the proportions of macronutrients to reduce the risk of AD for each age group: youth, early middle age, late middle age and late age. The results obtained with the use of "the calculator" are grouped in a table (Table 4) of macronutrient proportions optimal for reducing the risk of AD in each age group through minimizing Rpredicted-i.e., minimizing the strength of correlation between PCPI and future AADR.

Computational Molecular Nanoscience Study of the Properties of Copper Complexes for Dye-Sensitized Solar Cells

Science.gov (United States)

Baldenebro-López, Jesús; Castorena-González, José; Flores-Holguín, Norma; Almaral-Sánchez, Jorge; Glossman-Mitnik, Daniel

2012-01-01

In this work, we studied a copper complex-based dye, which is proposed for potential photovoltaic applications and is named Cu (I) biquinoline dye. Results of electron affinities and ionization potentials have been used for the correlation between different levels of calculation used in this study, which are based on The Density Functional Theory (DFT) and time-dependent (TD) DFT. Further, the maximum absorption wavelengths of our theoretical calculations were compared with the experimental data. It was found that the M06/LANL2DZ + DZVP level of calculation provides the best approximation. This level of calculation was used to find the optimized molecular structure and to predict the main molecular vibrations, the molecular orbitals energies, dipole moment, isotropic polarizability and the chemical reactivity parameters that arise from Conceptual DFT. PMID:23443107

Correlators of Ramond-Neveu-Schwarz fields in string theory

Energy Technology Data Exchange (ETDEWEB)

Haertl, Daniel

2011-07-15

In this thesis we provide calculational tools in order to calculate scattering amplitudes in string theory at tree- and loop-level. In particular, we discuss the calculation of correlation functions consisting of Ramond-Neveu-Schwarz fields in four, six, eight and ten space-time dimensions and calculate the amplitude involving two gauge fields and four gauginos at tree-level. Multi-parton superstring amplitudes are of considerable theoretical interest in the frame-work of a full-fledged superstring theory and of phenomenological interest in describing corrections to four-dimensional scattering processes. The Neveu-Schwarz fermions and Ramond spin fields enter the scattering amplitudes through vertex operators of bosonic and fermionic string states and determine the Lorentz structure of the total amplitude. Due to their interacting nature their correlators cannot be evaluated using Wick's theorem but must be calculated from first principles. At tree-level such correlation functions can be determined by analyzing their Lorentz and singularity structure. In four space-time dimensions we show how to calculate Ramond- Neveu-Schwarz correlators with any number of fields. This method is based on factorizing the expressions into correlators involving only left- or right-handed spin fields and calculating these functions. This factorization property does not hold in higher dimensions. Nevertheless, we are able to calculate certain classes of correlators with arbitrary many fields. Additionally, in eight dimensions we can profit from SO(8) triality to derive further tree-level correlation functions. Ramond-Neveu-Schwarz correlators at loop-level can be evaluated by re-expressing the fermions and spin fields in terms of SO(2) spin system operators. Using this method we present expressions for all correlators up to six-point level and show in addition results for certain classes of correlators with any number of fields. Our findings hold for string scattering at arbitrary

Correlators of Ramond-Neveu-Schwarz fields in string theory

International Nuclear Information System (INIS)

Haertl, Daniel

2011-01-01

In this thesis we provide calculational tools in order to calculate scattering amplitudes in string theory at tree- and loop-level. In particular, we discuss the calculation of correlation functions consisting of Ramond-Neveu-Schwarz fields in four, six, eight and ten space-time dimensions and calculate the amplitude involving two gauge fields and four gauginos at tree-level. Multi-parton superstring amplitudes are of considerable theoretical interest in the frame-work of a full-fledged superstring theory and of phenomenological interest in describing corrections to four-dimensional scattering processes. The Neveu-Schwarz fermions and Ramond spin fields enter the scattering amplitudes through vertex operators of bosonic and fermionic string states and determine the Lorentz structure of the total amplitude. Due to their interacting nature their correlators cannot be evaluated using Wick's theorem but must be calculated from first principles. At tree-level such correlation functions can be determined by analyzing their Lorentz and singularity structure. In four space-time dimensions we show how to calculate Ramond- Neveu-Schwarz correlators with any number of fields. This method is based on factorizing the expressions into correlators involving only left- or right-handed spin fields and calculating these functions. This factorization property does not hold in higher dimensions. Nevertheless, we are able to calculate certain classes of correlators with arbitrary many fields. Additionally, in eight dimensions we can profit from SO(8) triality to derive further tree-level correlation functions. Ramond-Neveu-Schwarz correlators at loop-level can be evaluated by re-expressing the fermions and spin fields in terms of SO(2) spin system operators. Using this method we present expressions for all correlators up to six-point level and show in addition results for certain classes of correlators with any number of fields. Our findings hold for string scattering at arbitrary loop

CT-Guided Microwave Ablation of 45 Renal Tumors: Analysis of Procedure Complexity Utilizing a Percutaneous Renal Ablation Complexity Scoring System.

Science.gov (United States)

Mansilla, Alberto V; Bivins, Eugene E; Contreras, Francisco; Hernandez, Manuel A; Kohler, Nathan; Pepe, Julie W

2017-02-01

To develop a scoring system that stratifies complexity of percutaneous ablation of renal tumors. Analysis was performed of 36 consecutive patients (mean age, 64 y; range, 30-89 y) who underwent CT-guided microwave (MW) ablation of 45 renal tumors (mean tumor diameter, 2.4 cm; range, 1.2-4.0 cm). Technical success and effectiveness were determined based on intraprocedural and follow-up imaging studies. The RENAL score and the proposed percutaneous renal ablation complexity (P-RAC) score were calculated for each tumor. Technical success was 93.3% (n = 42). Biopsy of 38 of 45 renal tumors revealed 23 renal cell carcinomas. Median follow-up period was 9.7 months (range, 2.9-46.8 months). There were no tumor recurrences. One major complication, ureteropelvic junction stricture, occurred (2.6%). The P-RAC score was found to differ statistically from the RENAL score (t = 3.754, df = 44, P = .001). A positive correlation was found between the P-RAC score and number of antenna insertions (r = .378, n = 45, P = .011) and procedure duration (r = .328, n = 45, P = .028). No correlation was found between the RENAL score and number of MW antenna insertions (r = .110, n = 45, P = .472) or procedure duration (r = .263, n = 45, P = .081). Hydrodissection was significantly more common in the P-RAC high-complexity category than in low-complexity category (χ 2 = 12.073, df = 2, P = .002). The P-RAC score may be useful in stratifying percutaneous renal ablation complexity. Further studies with larger sample sizes are necessary to validate the P-RAC score and to determine if it can predict risk of complications. Copyright © 2016 SIR. Published by Elsevier Inc. All rights reserved.

Weaving and neural complexity in symmetric quantum states

Science.gov (United States)

Susa, Cristian E.; Girolami, Davide

2018-04-01

We study the behaviour of two different measures of the complexity of multipartite correlation patterns, weaving and neural complexity, for symmetric quantum states. Weaving is the weighted sum of genuine multipartite correlations of any order, where the weights are proportional to the correlation order. The neural complexity, originally introduced to characterize correlation patterns in classical neural networks, is here extended to the quantum scenario. We derive closed formulas of the two quantities for GHZ states mixed with white noise.

Correlated electron pseudopotentials for 3d-transition metals

International Nuclear Information System (INIS)

Trail, J. R.; Needs, R. J.

2015-01-01

A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature

Spectral intensities and bonding parameters for some praseodymium(III) and neodymium(III) complexes with benzimidazoles

Energy Technology Data Exchange (ETDEWEB)

Vyas, P C; Ojha, C K; Mittal, S; Joshi, G K

1988-09-01

The electronic spectral intensity parameters (Judd-Ofelt; Tsub(lambda)) calculated from absorption spectral data for the complexes of praseodymium(III) and neodymium(III) nitrates with benzimidazole and 2-methyl-, 2-ethyl- and 2-n-propyl-benzimidazoles are reported. The conductance of these derivatives in dimethylformamide suggests 1:1 electrolytic nature. The infrared spectral data indicate the presence of Csub(2v) as well Dsub(2h)-nitrate ions in the complexes. The correlation of the intensity of hypersensitive transitions with bonding (nephelauxetic ratio and degree of covalency) parameters are also reported. (author). 13 refs., 2 tables.

Microcomputer generated pipe support calculations

International Nuclear Information System (INIS)

Hankinson, R.F.; Czarnowski, P.; Roemer, R.E.

1991-01-01

The cost and complexity of pipe support design has been a continuing challenge to the construction and modification of commercial nuclear facilities. Typically, pipe support design or qualification projects have required large numbers of engineers centrally located with access to mainframe computer facilities. Much engineering time has been spent repetitively performing a sequence of tasks to address complex design criteria and consolidating the results of calculations into documentation packages in accordance with strict quality requirements. The continuing challenges of cost and quality, the need for support engineering services at operating plant sites, and the substantial recent advances in microcomputer systems suggested that a stand-alone microcomputer pipe support calculation generator was feasible and had become a necessity for providing cost-effective and high quality pipe support engineering services to the industry. This paper outlines the preparation for, and the development of, an integrated pipe support design/evaluation software system which maintains all computer programs in the same environment, minimizes manual performance of standard or repetitive tasks, and generates a high quality calculation which is consistent and easily followed

Structure of N = 2 superconformally invariant unitary ''minimal'' theories: Operator algebra and correlation functions

International Nuclear Information System (INIS)

Kiritsis, E.B.

1987-01-01

N = 2 superconformal-invariant theories are studied and their general structure is analyzed. The geometry of N = 2 complex superspace is developed as a tool to study the correlation functions of the theories above. The Ward identities of the global N = 2 superconformal symmetry are solved, to restrict the form of correlation functions. Advantage is taken of the existence of the degenerate operators to derive the ''fusion'' rules for the unitary minimal systems with c<1. In particular, the closure of the operator algebra for such systems is shown. The c = (1/3 minimal system is analyzed and its two-, three-, and four-point functions as well as its operator algebra are calculated explicitly

Spatial correlation of probabilistic earthquake ground motion and loss

Science.gov (United States)

Wesson, R.L.; Perkins, D.M.

2001-01-01

Spatial correlation of annual earthquake ground motions and losses can be used to estimate the variance of annual losses to a portfolio of properties exposed to earthquakes A direct method is described for the calculations of the spatial correlation of earthquake ground motions and losses. Calculations for the direct method can be carried out using either numerical quadrature or a discrete, matrix-based approach. Numerical results for this method are compared with those calculated from a simple Monte Carlo simulation. Spatial correlation of ground motion and loss is induced by the systematic attenuation of ground motion with distance from the source, by common site conditions, and by the finite length of fault ruptures. Spatial correlation is also strongly dependent on the partitioning of the variability, given an event, into interevent and intraevent components. Intraevent variability reduces the spatial correlation of losses. Interevent variability increases spatial correlation of losses. The higher the spatial correlation, the larger the variance in losses to a port-folio, and the more likely extreme values become. This result underscores the importance of accurately determining the relative magnitudes of intraevent and interevent variability in ground-motion studies, because of the strong impact in estimating earthquake losses to a portfolio. The direct method offers an alternative to simulation for calculating the variance of losses to a portfolio, which may reduce the amount of calculation required.

The importance of including local correlation times in the calculation of inter-proton distances from NMR measurements: ignoring local correlation times leads to significant errors in the conformational analysis of the Glc alpha1-2Glc alpha linkage by NMR spectroscopy.

Science.gov (United States)

Mackeen, Mukram; Almond, Andrew; Cumpstey, Ian; Enis, Seth C; Kupce, Eriks; Butters, Terry D; Fairbanks, Antony J; Dwek, Raymond A; Wormald, Mark R

2006-06-07

The experimental determination of oligosaccharide conformations has traditionally used cross-linkage 1H-1H NOE/ROEs. As relatively few NOEs are observed, to provide sufficient conformational constraints this method relies on: accurate quantification of NOE intensities (positive constraints); analysis of absent NOEs (negative constraints); and hence calculation of inter-proton distances using the two-spin approximation. We have compared the results obtained by using 1H 2D NOESY, ROESY and T-ROESY experiments at 500 and 700 MHz to determine the conformation of the terminal Glc alpha1-2Glc alpha linkage in a dodecasaccharide and a related tetrasaccharide. For the tetrasaccharide, the NOESY and ROESY spectra produced the same qualitative pattern of linkage cross-peaks but the quantitative pattern, the relative peak intensities, was different. For the dodecasaccharide, the NOESY and ROESY spectra at 500 MHz produced a different qualitative pattern of linkage cross-peaks, with fewer peaks in the NOESY spectrum. At 700 MHz, the NOESY and ROESY spectra of the dodecasaccharide produced the same qualitative pattern of peaks, but again the relative peak intensities were different. These differences are due to very significant differences in the local correlation times for different proton pairs across this glycosidic linkage. The local correlation time for each proton pair was measured using the ratio of the NOESY and T-ROESY cross-relaxation rates, leaving the NOESY and ROESY as independent data sets for calculating the inter-proton distances. The inter-proton distances calculated including the effects of differences in local correlation times give much more consistent results.

Virial-statistic method for calculation of atom and molecule energies

International Nuclear Information System (INIS)

Borisov, Yu.A.

1977-01-01

A virial-statistical method has been applied to the calculation of the atomization energies of the following molecules: Mo(CO) 6 , Cr(CO) 6 , Fe(CO) 5 , MnH(CO) 5 , CoH(CO) 4 , Ni(CO) 4 . The principles of this method are briefly presented. Calculation results are given for the individual contributions to the atomization energies together with the calculated and experimental atomization energies (D). For the Mo(CO) 6 complex Dsub(calc) = 1759 and Dsub(exp) = 1763 kcal/mole. Calculated and experimental combination heat values for carbonyl complexes are presented. These values are shown to be adequately consistent [ru

Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems

Energy Technology Data Exchange (ETDEWEB)

Hehn, Anna-Sophia; Holzer, Christof; Klopper, Wim, E-mail: klopper@kit.edu

2016-11-10

Highlights: • Ring-coupled-cluster-doubles approach now implemented with exchange terms. • Ring-coupled-cluster-doubles approach now implemented with F12 functions. • Szabo–Ostlund scheme (SO2) implemented for use in SAPT. • Fast convergence to the limit of a complete basis. • Implementation in the TURBOMOLE program system. - Abstract: Random-phase-approximation (RPA) methods have proven to be powerful tools in electronic-structure theory, being non-empirical, computationally efficient and broadly applicable to a variety of molecular systems including small-gap systems, transition-metal compounds and dispersion-dominated complexes. Applications are however hindered due to the slow basis-set convergence of the electron-correlation energy with the one-electron basis. As a remedy, we present approximate explicitly-correlated RPA approaches based on the ring-coupled-cluster-doubles formulation including exchange contributions. Test calculations demonstrate that the basis-set convergence of correlation energies is drastically accelerated through the explicitly-correlated approach, reaching 99% of the basis-set limit with triple-zeta basis sets. When implemented in close analogy to early work by Szabo and Ostlund [36], the new explicitly-correlated ring-coupled-cluster-doubles approach including exchange has the perspective to become a valuable tool in the framework of symmetry-adapted perturbation theory (SAPT) for the computation of dispersion energies of molecular complexes of weakly interacting closed-shell systems.

Understanding TR binding to pMHC complexes: how does a TR scan many pMHC complexes yet preferentially bind to one.

Directory of Open Access Journals (Sweden)

Javed Mohammed Khan

Full Text Available Understanding the basis of the binding of a T cell receptor (TR to the peptide-MHC (pMHC complex is essential due to the vital role it plays in adaptive immune response. We describe the use of computed binding (free energy (BE, TR paratope, pMHC epitope, molecular surface electrostatic potential (MSEP and calculated TR docking angle (θ to analyse 61 TR/pMHC crystallographic structures to comprehend TR/pMHC interaction. In doing so, we have successfully demonstrated a novel/rational approach for θ calculation, obtained a linear correlation between BE and θ without any "codon" or amino acid preference, provided an explanation for TR ability to scan many pMHC ligands yet specifically bind one, proposed a mechanism for pMHC recognition by TR leading to T cell activation and illustrated the importance of the peptide in determining TR specificity, challenging the "germline bias" theory.

Classical correlations, Bell inequalities, and communication complexity

Energy Technology Data Exchange (ETDEWEB)

Wilms, Johannes; Alber, Gernot [Institut fuer Angewandte Physik, Technische Universitaet Darmstadt, D-64289 Darmstadt (Germany); Percival, Ian C. [Department of Physics, Univ. of London (United Kingdom)

2007-07-01

A computer program is presented which is capable of exploring generalizations of Bell-type inequalities for arbitrary numbers of classical inputs and outputs. Thereby, polytopes can be described which represent classical local realistic theories, classical theories without signaling, or classical theories with explicit signaling. These latter polytopes may also be of interest for exploring basic problems of communication complexity. As a first application the influence of non-perfect detectors is discussed in simple Bell experiments.

O(. cap alpha. sub(S))/sup 2/ calculation of energy-energy correlation in e/sup +/e/sup -/ annihilation and comparison with experimental data

Energy Technology Data Exchange (ETDEWEB)

Ali, A [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany, F.R.); Barreiro, F [Gesamthochschule Siegen (Germany, F.R.)

1982-12-02

We report, in the framework of quantum chromodynamics, an order ..cap alpha..sub(s)/sup 2/ calculation for the energy-energy correlation and the related asymmetry distribution in e/sup +/e/sup -/ annihilation. The normalized distributions are found to be stable and the correction to normalization moderate. The data from PETRA and PEP are analyzed and the QCD scale parameter ..lambda.. is determined. Effects due to the quark and gluon fragmentation are also discussed.

Plastic influence functions for calculating J-integral of complex-cracks in pipe

International Nuclear Information System (INIS)

Jeong, Jae-Uk; Choi, Jae-Boong; Kim, Moon-Ki; Huh, Nam-Su; Kim, Yun-Jae

2016-01-01

In this study, the plastic influence functions, h_1, for estimates of J-integral of a pipe with a complex crack were newly proposed based on the systematic 3-dimensional (3-D) elastic-plastic finite element (FE) analyses by using Ramberg-Osgood (R-O) relation, in which global bending moment, axial tension and internal pressure were considered as loading conditions. Based on the present plastic influence functions, the GE/EPRI-type J-estimation scheme for complex-cracked pipes was suggested, and the results from the proposed J-estimation were compared with the FE results using both R-O fit parameters and actual tensile data of SA376 TP304 stainless steel. The comparison results demonstrate that although the proposed scheme provided sensitive J estimations according to fitting ranges of R-O parameters, it showed overall good agreements with the FE results using R-O relation. Thus, the proposed engineering J prediction method can be utilized to assess instability of a complex crack in pipes for R-O material. - Highlights: • New h_1values of GE/EPRI method for complex-cracked pipes are proposed. • The plastic limit loads of complex-cracked pipes using Mises yield criterion are provided. • The new J estimates of complex-cracked pipes are proposed based on GE/EPRI concept. • The proposed estimates for J are validated against 3-D finite element results.

Syntheses, spectroscopic properties and molecular structure of silver phytate complexes - IR, UV-VIS studies and DFT calculations

Science.gov (United States)

Zając, A.; Dymińska, L.; Lorenc, J.; Ptak, M.; Hanuza, J.

2018-03-01

Silver phytate IP6, IP6Ag, IP6Ag2 and IP6Ag3 complexes in the solid state have been synthesized changing the phosphate to metal mole ratio. The obtained products have been characterized by means of chemical and spectroscopic studies. Attenuated total reflection Fourier transform infrared technique and Raman microscope were used in the measurements. These results were discussed in terms of DFT (Density Functional Theory) quantum chemical calculations using the B3LYP/6-31G(d,p) approach. The molecular structures of these compounds have been proposed on the basis of group theory and geometry optimization taking into account the shape and the number of the observed bands corresponding to the stretching and bending vibrations of the phosphate group and metal-oxygen polyhedron. The role of inter- and intra-hydrogen bonds in stabilization of the structure has been discussed. It was found that three types of hydrogen bonds appear in the studied compounds: terminal, and those engaged in the inter- and intra-molecular interactions. The Fermi resonance as a result of the strong intra-molecular Osbnd H⋯O hydrogen bonds was discovered. Electron absorption spectra have been measured to characterize the electron properties of the studied complexes and their local symmetry.

On the calculation and interpretation of covalency in the intensity parameters of 4f–4f transitions in Eu{sup 3+} complexes based on the chemical bond overlap polarizability

Energy Technology Data Exchange (ETDEWEB)

Moura, Renaldo T., E-mail: renaldotmjr@gmail.com; Carneiro Neto, Albano N.; Longo, Ricardo L.; Malta, Oscar L.

2016-02-15

The concepts of chemical bond overlap polarizability (α{sub OP}) and of specific ionic valence (υ) were used to characterize the Eu{sup 3+}–ligating atom bonds in complexes. The underlying chemical bond properties, namely, bond distance, overlap integral, force constant, and the energy excitation, were successfully calculated for the Eu{sup 3+}–ligating atom diatomic-like species under the influence of the molecular environment. The quantities α{sub OP} and υ were used to reshape and reinterpret the expressions of the forced electric dipole (FED) and the dynamic coupling (DC) mechanisms responsible for the intensity parameters of 4f–4f transitions. These parameters were calculated with this new approach for a series of Eu{sup 3+} complexes: [EuL{sub 3}L′] with L=AIND, BIND, TTA, BTFA, FOD, ABSe, ABSeCl, DPM and L′=(H{sub 2}O){sub 2}, NO{sub 3}, DPbpy, DBSO, TPPO, Phen, for which the experimental intensity parameters and some E{sub 00} (={sup 5}D{sub 0}→{sup 7}F{sub 0}) energies are available. Comparisons between the theoretical and experimental results suggest that this new methodology is reliable and an important step toward an approach to calculate the 4f–4f intensities free of adjustable parameters, which has been accomplished for complexes without aquo ligand. - Highlights: • New methodology to calculate intensity parameters of f–f transitions. • Inclusion of overlap polarizability (covalency) on dynamic coupling mechanism. • Analytical calculation of the charge factors in the ligand field Hamiltonian. • Step towards a parameter-free computational method for f–f intensities. • Interpretation and quantification of the intensity parameters in terms of covalency.

Imaginary time density-density correlations for two-dimensional electron gases at high density

Energy Technology Data Exchange (ETDEWEB)

Motta, M.; Galli, D. E. [Dipartimento di Fisica, Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Moroni, S. [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, Via Bonomea 265, 34136 Trieste (Italy); Vitali, E. [Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795 (United States)

2015-10-28

We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.

Dual-and quad-core tartarato-complexes of vanadium(V): quantum-chemical calculations of structural and spectroscopic parameters; Dvojjadrove a stvorjadrove tartaratokomplexy vanadu(V): kvantovochemicke vypocty strukturnych a spektroskopickych parametrov

Energy Technology Data Exchange (ETDEWEB)

Oreskova, G; Simunek, J; Noga, J [Univerzita Komenskeho v Bratislave, Prirodovedecka fakulta, Katedra anorganickej chemie, 84215 Bratislava (Slovakia)

2012-04-25

Geometry and spectral properties of the complex anion [V4O8 ((R, R)-tart) 2] 4 - were theoretically investigated by quantum-chemical calculations in gas phase or by using PCM model. Geometry optimization was done by us using the functionals BP86, B3LYP as well as by functional class M06. The best match with experimental data was given by M06 functionals. In the optimal geometry we assigned to individual relation a type of vibration active in infrared spectra. Wave numbers calculated by BP86 method are in a very good agreement with experiment, unlike the M06 functionals. For anion in the experimental geometry, we determined an area of maximum absorption (UV-VIS spectra) by calculating excitation energies. The calculated values of the absorption maxima are in a very good agreement with experiment and they successfully explain the celerity of the complex. For geometry optimized by BP86 functional in a gas phase as well as including the solvent we calculated NMR chemical shifts by B3LYP and B3PW91 functionals. The best results with respect to the experiment were given by the method B3PW91 for optimized geometry in a gas phase. (authors)

Tantrums, Emotion Reactions and Their EEG Correlates in Childhood Benign Rolandic Epilepsy vs. Complex Partial Seizures: Exploratory Observations

Directory of Open Access Journals (Sweden)

Michael Potegal

2018-03-01

Full Text Available We explored associations between EEG pathophysiology and emotional/behavioral (E/B problems of children with two types of epilepsy using standard parent questionnaires and two new indicators: tantrums recorded by parents at home and brief, emotion-eliciting situations in the laboratory. Children with Benign Rolandic epilepsy (BRE, N = 6 reportedly had shorter, more angry tantrums from which they recovered quickly. Children with Complex Partial Seizures (CPS, N = 13 had longer, sadder tantrums often followed by bad moods. More generally, BRE correlated with anger and aggression; CPS with sadness and withdrawal. Scores of a composite group of siblings (N = 11 were generally intermediate between the BRE and CPS groups. Across all children, high voltage theta and/or interictal epileptiform discharges (IEDs correlated with negative emotional reactions. Such EEG abnormalities in left hemisphere correlated with greater social fear, right hemisphere EEG abnormalities with greater anger. Right hemisphere localization in CPS was also associated with parent-reported problems at home. If epilepsy alters neural circuitry thereby increasing negative emotions, additional assessment of anti-epileptic drug treatment of epilepsy-related E/B problems would be warranted.

Influence of FGR complexity modelling on the practical results in gas pressure calculation of selected fuel elements from Dukovany NPP

International Nuclear Information System (INIS)

Lahodova, M.

2001-01-01

A modernization fuel system and advanced fuel for operation up to the high burnup are used in present time in Dukovany NPP. Reloading of the cores are evaluated using computer codes for thermomechanical behavior of the most loaded fuel rods. The paper presents results of parametric calculations performed by the NRI Rez integral code PIN, version 2000 (PIN2k) to assess influence of fission gas release modelling complexity on achieved results. The representative Dukovany NPP fuel rod irradiation history data are used and two cases of fuel parameter variables (soft and hard) are chosen for the comparison. Involved FGR models where the GASREL diffusion model developed in the NRI Rez plc and standard Weisman model that is recommended in the previous version of the PIN integral code. FGR calculation by PIN2k with GASREL model represents more realistic results than standard Weisman's model. Results for linear power, fuel centre temperature, FGR and gas pressure versus burnup are given for two fuel rods

Thermal, dielectric characteristics and conduction mechanism of azodyes derived from quinoline and their copper complexes.

Science.gov (United States)

El-Ghamaz, N A; Diab, M A; El-Bindary, A A; El-Sonbati, A Z; Nozha, S G

2015-05-15

A novel series of (5-(4'-derivatives phenyl azo)-8-hydroxy-7-quinolinecarboxaldehyde) (AQLn) (n=1, p-OCH3; n=2, R=H; and n=3; p-NO2) and their complexes [Cu(AQLn)2]·5H2O are synthesized and investigated. The optimized bond lengths, bond angles and the calculated quantum chemical parameters for AQLn are investigated. HOMO-LUMO energy gap, absolute electronegativities, chemical potentials, and absolute hardness are also calculated. The thermal properties, dielectric properties, alternating current conductivity (σac) and conduction mechanism are investigated in the frequency range 0.1-100kHz and temperature range 293-568K for AQL1-3 and 318-693K for [Cu(AQL1-3)2]·5H2O complexes. The thermal properties are of ligands (AQLn) and their Cu(II) complexes investigated by thermogravimetric analysis (TGA). The temperature and frequency dependence of the real and the imaginary part of the dielectric constant are studied. The values of the thermal activation energy of conduction mechanism for AQLn and their complexes [Cu(AQLn)2]·5H2O under investigation are calculated at different test frequencies. The values of thermal activation energies ΔE1 and ΔE2 for AQLn and [Cu(AQLn)2]·5H2O decrease with increasing the values of frequency. The ac conductivity is found to be depending on the chemical structure of the compounds. Different conduction mechanisms have been proposed to explain the obtained experimental data. The small polaron tunneling (SPT) is the dominant conduction mechanism for AQL1 and its complex [Cu(AQL1)2]·5H2O. The quantum mechanical tunneling (QMT) is the dominant conduction mechanism for AQL2 and its complex [Cu(AQL2)2]·5H2O. The correlated barrier hopping (CBH) is the dominant conduction mechanism for AQL3 and its complex [Cu(AQL3)2]·5H2O, and the values of the maximum barrier height (Wm) are calculated. Copyright © 2015 Elsevier B.V. All rights reserved.

Linear analysis of degree correlations in complex networks

Indian Academy of Sciences (India)

2016-11-02

Nov 2, 2016 ... 4College of Science, Qi Lu University of Technology, Jinan 250353, Shandong, China ... cal methods used usually to describe the degree correlation in the ... Most social networks show assorta- .... a clear but only qualitative description of the degree ... is difficult to give quantitative relation between DCC.

Two-body and three-body correlations in Os-shell nuclei

International Nuclear Information System (INIS)

Halderson, D.W.

1974-01-01

It is well known that conventional Brueckner calculations with modern nucleon-nucleon potentials have failed to reproduce experimental saturation properties of finite nuclei. The intent was to determine whether the discrepancies are due to the methods of calculation or the nucleon-nucleon potentials. Brueckner procedures which include only two-body correlations were applied to Os-shell nuclei. Calculations were performed with and without the Hartree-Fock condition, with and without partial occupation probabilities, and with various propagators and Pauli correction techniques. Then the entire class of three-body correlations was calculated by matrix solution of the Bethe-Faddeev equations. The convergence necessary to validate this technique was achieved by constructing a set of basic functions which contain no center of mass excitations and yet are still properly antisymmetrized. The two-body calculations yielded typical Brueckner results. The nuclei were underbound or the radii were too small. However, the three-body calculations yielded reasonable radii and moderate overbinding for the Reid soft core and Hamada-Johnston potentials. Therefore, the Bethe-Faddeev formalism has been shown to be a reasonable approach to calculation of the three-body correlations in finite nuclei; and the results of []these calculations demonstrate that the underbinding and collapsed radii of two-body calculations were largely due to the uncalculated correlations. (auth)

Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT study.

Science.gov (United States)

Elkechai, Aziz; Kias, Farida; Talbi, Fazia; Boucekkine, Abdou

2014-06-01

Calculations of ionization energies (IE) and electron affinities (EA) of a series of biscyclopentadienyl imido-halide uranium(V) complexes Cp*2U(=N-2,6-(i)Pr2-C6H3)(X) with X =  F, Cl, Br, and I, related to the U(IV)/U(V) and U(V)/U(VI) redox systems, were carried out, for the first time, using density functional theory (DFT) in the framework of the relativistic zeroth order regular approximation (ZORA) coupled with the conductor-like screening model (COSMO) solvation approach. A very good linear correlation (R(2) =  0.993) was obtained, between calculated ionization energies at the ZORA/BP86/TZP level, and the experimental half-wave oxidation potentials E1/2. A similar linear correlation between the computed electron affinities and the electrochemical reduction U(IV)/U(III) potentials (R(2) =  0.996) is obtained. The importance of solvent effects and of spin-orbit coupling is definitively confirmed. The molecular orbital analysis underlines the crucial role played by the 5f orbitals of the central metal whereas the Nalewajski-Mrozek (N-M) bond indices explain well the bond distances variations following the redox processes. The IE variation of the complexes, i.e., IE(F) uranium charges and E1/2 in the reduction process of the U(V) species.