Molecular models of site-isolated cobalt, rhodium, and iridium catalysts supported on zeolites: Ligand bond dissociation energies

DOE PAGES

Chen, Mingyang; Serna, Pedro; Lu, Jing; ...

2015-09-28

The chemistry of zeolite-supported site-isolated cobalt, rhodium, and iridium complexes that are essentially molecular was investigated with density functional theory (DFT) and the results compared with experimentally determined spectra characterizing rhodium and iridium species formed by the reactions of Rh(C 2H 4) 2(acac) and Ir(C 2H 4) 2(acac) (acac = acetylacetonate) with acidic zeolites such as dealuminated HY zeolite. The experimental results characterize ligand exchange reactions and catalytic reactions of adsorbed ligands, including olefin hydrogenation and dimerization. Two molecular models were used to characterize various binding sites of the metal complexes in the zeolites, and the agreement between experimental andmore » calculated infrared frequencies and metal-ligand distances determined by extended X-ray absorption fine structure spectroscopy was generally very good. The calculated structures and energies indicate a metal-support-oxygen (M(I)-O) coordination number of two for most of the supported complexes and a value of three when the ligands include the radicals C 2H 5 or H. The results characterizing various isomers of the supported metal complexes incorporating hydrocarbon ligands indicate that some carbene and carbyne ligands could form. Ligand bond dissociation energies (LDEs) are reported to explain the observed reactivity trends. The experimental observations of a stronger M-CO bond than M-(C 2H 4) bond for both Ir and Rh match the calculated LDEs, which show that the single-ligand LDEs of the mono and dual-ligand complexes for CO are similar to 12 and similar to 15 kcal/mol higher in energy (when the metal is Rh) and similar to 17 and similar to 20 kcal/mol higher (when the metal is Ir) than the single-ligand LDEs of the mono and dual ligand complexes for C 2H 4, respectively. The results provide a foundation for the prediction of the catalytic properties of numerous supported metal complexes, as summarized in detail here.« less

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

Chen, Mingyang; Serna, Pedro; Lu, Jing

The chemistry of zeolite-supported site-isolated cobalt, rhodium, and iridium complexes that are essentially molecular was investigated with density functional theory (DFT) and the results compared with experimentally determined spectra characterizing rhodium and iridium species formed by the reactions of Rh(C 2H 4) 2(acac) and Ir(C 2H 4) 2(acac) (acac = acetylacetonate) with acidic zeolites such as dealuminated HY zeolite. The experimental results characterize ligand exchange reactions and catalytic reactions of adsorbed ligands, including olefin hydrogenation and dimerization. Two molecular models were used to characterize various binding sites of the metal complexes in the zeolites, and the agreement between experimental andmore » calculated infrared frequencies and metal-ligand distances determined by extended X-ray absorption fine structure spectroscopy was generally very good. The calculated structures and energies indicate a metal-support-oxygen (M(I)-O) coordination number of two for most of the supported complexes and a value of three when the ligands include the radicals C 2H 5 or H. The results characterizing various isomers of the supported metal complexes incorporating hydrocarbon ligands indicate that some carbene and carbyne ligands could form. Ligand bond dissociation energies (LDEs) are reported to explain the observed reactivity trends. The experimental observations of a stronger M-CO bond than M-(C 2H 4) bond for both Ir and Rh match the calculated LDEs, which show that the single-ligand LDEs of the mono and dual-ligand complexes for CO are similar to 12 and similar to 15 kcal/mol higher in energy (when the metal is Rh) and similar to 17 and similar to 20 kcal/mol higher (when the metal is Ir) than the single-ligand LDEs of the mono and dual ligand complexes for C 2H 4, respectively. The results provide a foundation for the prediction of the catalytic properties of numerous supported metal complexes, as summarized in detail here.« less

Functional complexity and ecosystem stability: an experimental approach

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

Van Voris, P.; O'Neill, R.V.; Shugart, H.H.

1978-01-01

The complexity-stability hypothesis was experimentally tested using intact terrestrial microcosms. Functional complexity was defined as the number and significance of component interactions (i.e., population interactions, physical-chemical reactions, biological turnover rates) influenced by nonlinearities, feedbacks, and time delays. It was postulated that functional complexity could be nondestructively measured through analysis of a signal generated from the system. Power spectral analysis of hourly CO/sub 2/ efflux, from eleven old-field microcosms, was analyzed for the number of low frequency peaks and used to rank the functional complexity of each system. Ranking of ecosystem stability was based on the capacity of the system tomore » retain essential nutrients and was measured by net loss of Ca after the system was stressed. Rank correlation supported the hypothesis that increasing ecosystem functional complexity leads to increasing ecosystem stability. The results indicated that complex functional dynamics can serve to stabilize the system. The results also demonstrated that microcosms are useful tools for system-level investigations.« less

Influence of novel gallium complexes on the homeostasis of some biochemical and hematological parameters in rats.

PubMed

Gârban, Gabriela; Silaghi-Dumitrescu, Radu; Ioniţă, Hortensia; Gârban, Zeno; Hădărugă, Nicoleta-Gabriela; Ghibu, George-Daniel; Baltă, Cornel; Simiz, Florin-Dan; Mitar, Carmen

2013-12-01

The aim of this study was to detect possible homeostasis changes in some biochemical and hematological parameters after the administration of gallium (Ga) complexes C (24) and C (85) on an experimental animal model (Wistar strain rats). In order to observe chronobiological aspects, a morning (m) and an evening (e) animal series were constituted. Further on, each series were divided into three groups: control (C), experimental I (EI), and experimental II (EII). Both Ga complexes were solubilized in a carrier solution containing polyethylene glycol (PEG) 400, water, and ethanol. Animals of the C groups received the carrier solution by intraperitoneal injection, those from the EI groups received the solubilized C(24) gallium complex, and those of the EII groups received the solubilized C(85) gallium complex. At the end of the experiment, blood and tissue samples were taken and the following parameters were determined: serum concentration of the nonprotein nitrogenous compounds (uric acid, creatinine, and blood urea nitrogen), hematological parameters (erythrocytes, hemoglobin, leukocytes, and platelets), and the kidney tissue concentration of three essential trace elements (Fe, Cu, and Zn). With the exception of uric acid, the results revealed increased concentrations of the nonprotein nitrogenous compounds both in the morning and in the evening experimental groups. Hematological data showed increased levels of erythrocytes, hemoglobin, and leukocytes and decreased platelet levels in the experimental group given the C(24) gallium complex in the morning (EI-m) group; increased levels of leukocytes and decreased levels of the other parameters in the experimental group given the C(24) gallium complex in the evening (EI-e) group; and increased levels of all hematological parameters in the experimental groups receiving the C(85) gallium complex in the morning (EII-m) group and in the evening (EII-e) group. Decreased kidney tissue concentrations of metals were found in all the experimental groups. Fe levels were significantly decreased in the EI-m receiving the C(24) gallium complex and EII-m which received the C(85) gallium complex and in the EII-e group which received the C(85) gallium complex. In the EI-e group which received the C(24) gallium complex, a significant decrease of Cu concentration was reported.

New possibilities of complex "Thermodyn" application for contactless remote diagnostics in medical practice

NASA Astrophysics Data System (ADS)

Belov, M. Ye.; Shayko-Shaykovskiy, O. G.; Makhrova, Ye. G.; Kramar, V. M.; Oleksuik, I. S.

2018-01-01

We represent here the theoretical justifications, block scheme and experimental sample of a new automated complex "Thermodyn" for remote contactless diagnostics of inflammatory processes of the surfaces and in subcutaneous areas of human body. Also we described here the methods and results of diagnostic measurements, and results of practical applications of this complex.

meso-Octamethylcalix[4]pyrrole as an effective macrocyclic receptor for the univalent thallium cation in the gas phase: Experimental and theoretical study

NASA Astrophysics Data System (ADS)

Polášek, Miroslav; Makrlík, Emanuel; Kvíčala, Jaroslav; Křížová, Věra; Vaňura, Petr

2018-02-01

By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the univalent thallium cation (Tl+) forms with meso-octamethylcalix[4]pyrrole (1) the cationic complex species 1 Tl+. When this kinetically stable cation-π complex 1 Tl+ is collisionally activated, it decomposes by elimination of the whole ligand 1 or small meso-octamethylcalix[4]pyrrole fragments. Further, applying quantum chemical DFT calculations, four different conformations of the resulting complex 1 Tl+ were derived. It means that under the present experimental conditions, this ligand 1 can be considered as a very effective macrocyclic receptor for the thallium cation.

On the Efficiency of Particle Injection into the Damping Ring of the Budker Institute of Nuclear Physics

NASA Astrophysics Data System (ADS)

Balakin, V. V.; Vorobev, N. S.; Berkaev, D. V.; Glukhov, S. A.; Gornostaev, P. B.; Dorokhov, V. L.; Chao, Ma Xiao; Meshkov, O. I.; Nikiforov, D. A.; Shashkov, E. V.; Emanov, F. A.; Astrelina, K. V.; Blinov, M. F.; Borin, V. M.

2018-03-01

The efficiency of injection from a linear accelerator into the damping ring of the BINP injection complex has been experimentally studied. The estimations of the injection efficiency are in good agreement with the experimental results. Our method of increasing the capture efficiency can enhance the productivity of the injection complex by a factor of 1.5-2.

Predictive Surface Complexation Modeling

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

Sverjensky, Dimitri A.

Surface complexation plays an important role in the equilibria and kinetics of processes controlling the compositions of soilwaters and groundwaters, the fate of contaminants in groundwaters, and the subsurface storage of CO 2 and nuclear waste. Over the last several decades, many dozens of individual experimental studies have addressed aspects of surface complexation that have contributed to an increased understanding of its role in natural systems. However, there has been no previous attempt to develop a model of surface complexation that can be used to link all the experimental studies in order to place them on a predictive basis. Overall,more » my research has successfully integrated the results of the work of many experimentalists published over several decades. For the first time in studies of the geochemistry of the mineral-water interface, a practical predictive capability for modeling has become available. The predictive correlations developed in my research now enable extrapolations of experimental studies to provide estimates of surface chemistry for systems not yet studied experimentally and for natural and anthropogenically perturbed systems.« less

Experimental demonstration of non-iterative interpolation-based partial ICI compensation in100G RGI-DP-CO-OFDM transport systems.

PubMed

Mousa-Pasandi, Mohammad E; Zhuge, Qunbi; Xu, Xian; Osman, Mohamed M; El-Sahn, Ziad A; Chagnon, Mathieu; Plant, David V

2012-07-02

We experimentally investigate the performance of a low-complexity non-iterative phase noise induced inter-carrier interference (ICI) compensation algorithm in reduced-guard-interval dual-polarization coherent-optical orthogonal-frequency-division-multiplexing (RGI-DP-CO-OFDM) transport systems. This interpolation-based ICI compensator estimates the time-domain phase noise samples by a linear interpolation between the CPE estimates of the consecutive OFDM symbols. We experimentally study the performance of this scheme for a 28 Gbaud QPSK RGI-DP-CO-OFDM employing a low cost distributed feedback (DFB) laser. Experimental results using a DFB laser with the linewidth of 2.6 MHz demonstrate 24% and 13% improvement in transmission reach with respect to the conventional equalizer (CE) in presence of weak and strong dispersion-enhanced-phase-noise (DEPN), respectively. A brief analysis of the computational complexity of this scheme in terms of the number of required complex multiplications is provided. This practical approach does not suffer from error propagation while enjoying low computational complexity.

Molecular structure, spectroscopic studies, and coppersbnd oxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach

NASA Astrophysics Data System (ADS)

Seyedkatouli, Seyedabdollah; Vakili, Mohammad; Tayyari, Sayyed Faramarz; Afzali, Raheleh

2018-05-01

This paper presents a combined experimental and theoretical study on the Cusbnd O bond strength of copper (II) α-methylacetylacetonate, Cu(3-Meacac)2, and copper (II) α-ethylacetylacetonate, Cu(3-Etacac)2, complexes in comparison to that in copper (II) acetylacetonate, Cu(acac)2. For this purpose, the molecular structure, UV spectra, and complete vibrational assignment of target molecules were investigated by DFT, Natural Bond Orbital (NBO) theory, and Atoms-in-Molecules (AIM) analysis at the B3LYP/6-311G* level of theory. The mentioned results are compared with those in Cu(acac)2. Fourier transform-Raman, IR, and UV spectra of these complexes have been also recorded. A complete assignment of the observed band frequencies has been done. All theoretical and experimental spectroscopic results are consisting with a stronger metal-oxygen bond in Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes compared with Cu(acac)2. In addition, these results confirm that there is no significant difference between the Cusbnd O bond strength of the Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes.

Effect of formal specifications on program complexity and reliability: An experimental study

NASA Technical Reports Server (NTRS)

Goel, Amrit L.; Sahoo, Swarupa N.

1990-01-01

The results are presented of an experimental study undertaken to assess the improvement in program quality by using formal specifications. Specifications in the Z notation were developed for a simple but realistic antimissile system. These specifications were then used to develop 2 versions in C by 2 programmers. Another set of 3 versions in Ada were independently developed from informal specifications in English. A comparison of the reliability and complexity of the resulting programs suggests the advantages of using formal specifications in terms of number of errors detected and fault avoidance.

A TDDFT study of the ruthenium(II) polyazaaromatic complex [Ru(dppz)(phen) 2] 2+ in solution

NASA Astrophysics Data System (ADS)

Fantacci, Simona; De Angelis, Filippo; Sgamellotti, Antonio; Re, Nazzareno

2004-09-01

DFT/TDDFT calculations were performed to investigate the structural, electronic and optical properties of the [Ru(dppz)(phen) 2] 2+ complex in solution. TDDFT calculations in water show two groups of metal-to-ligand charge transfer (MLCT) transitions at ≈450 and 415 nm whose superposition gives account of the broad absorption band experimentally characterized at 440 nm. Also, a group of almost coincident MLCT transitions partially mixed with dppz intraligand π-π ∗ transitions centered at ≈380 nm is found to give rise to the narrow absorption band experimentally found at 380 nm. Our results provide insight into the hypochromic shifts experimentally characterized upon intercalation of the title complex into DNA.

Structural, spectral, NLO and MEP analysis of the [MgO2Ti2(OPri)6], [MgO2Ti2(OPri)2(acac)4] and [MgO2Ti2(OPri)2(bzac)4] by DFT method

NASA Astrophysics Data System (ADS)

Sayin, Koray; Karakaş, Duran

2015-06-01

Quantum chemical calculations are performed on [MgO2Ti2(OPri)6] and [MgO2Ti2(OPri)2(L)4] complexes. L is acetylacetonate (acac) and benzoylacetonate (bzac) anion. The crystal structures of these complexes have not been obtained as experimentally but optimized structures of these complexes are obtained as theoretically in this study. Universal force field (UFF) and DFT/B3LYP method are used to obtain optimized structures. Theoretical spectral analysis (IR, 1H and 13C NMR) is compared with their experimental values. A good agreement is found between experimental and theoretical spectral analysis. These results mean that the optimized structures of mentioned complexes are appropriate. Additionally, the active sites of mentioned complexes are determined by molecular electrostatic potential (MEP) diagrams and non-linear optical (NLO) properties are investigated.

Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.

PubMed

Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M

2010-08-14

Ab initio prediction of the crystal packing in complexes between two flexible molecules is a particularly challenging computational chemistry problem. In this work we present results of single crystal structure determinations as well as theoretical predictions for three 1 ratio 1 complexes between hydrophobic l- and d-amino acids (pseudoracemates), known from previous crystallographic work to form structures with one of two alternative hydrogen bonding arrangements. These are accurately reproduced in the theoretical predictions together with a series of patterns that have never been observed experimentally. In this bewildering forest of potential polymorphs, hydrogen bonding arrangements and molecular conformations, the theoretical predictions succeeded, for all three complexes, in finding the correct hydrogen bonding pattern. For two of the complexes, the calculations also reproduce the exact space group and side chain orientations in the best ranked predicted structure. This includes one complex for which the observed crystal packing clearly contradicted previous experience based on experimental data for a substantial number of related amino acid complexes. The results highlight the significant recent advances that have been made in computational methods for crystal structure prediction.

The effect of peculiar complex core balance training on isokinetic muscle functions of the knee and lumbus.

PubMed

Lee, Myungsun; Han, Gunsoo

2016-04-01

[Purpose] This study aimed to investigate the effect of peculiar complex core balance training on the isokinetic muscle function of the knee joint and lumbus to provide fundamental data for establishing a training program that focuses on improving the performance and prevention of injury by developing the core and low extremity muscles. [Subjects and Methods] The participants in this study included a total of ten high school athletes involved in a throwing event for over five years. The subjects were randomly divided into two groups: The experimental group (N=5) and the control group (N=5). The experimental group underwent peculiar complex core balance training. [Results] According to the analysis of covariance, there was a significant effect of peculiar complex core balance training. Therefore, the isokinetic muscle function of the knee joint and lumbus in the experimental group participating in peculiar complex core balance training was significantly increased compared to the control group. [Conclusion] It is concluded that peculiar complex core balance training had a positive effect on the isokinetic muscle function of the knee and lumbus in throwing event athletes.

Radar cross sections of standard and complex shape targets

NASA Technical Reports Server (NTRS)

Sohel, M. S.

1974-01-01

The theoretical, analytical, and experimental results are described for radar cross sections (RCS) of different-shaped targets. Various techniques for predicting RCS are given, and RCS of finite standard targets are presented. Techniques used to predict the RCS of complex targets are made, and the RCS complex shapes are provided.

Identifying Hierarchical and Overlapping Protein Complexes Based on Essential Protein-Protein Interactions and “Seed-Expanding” Method

PubMed Central

Ren, Jun; Zhou, Wei; Wang, Jianxin

2014-01-01

Many evidences have demonstrated that protein complexes are overlapping and hierarchically organized in PPI networks. Meanwhile, the large size of PPI network wants complex detection methods have low time complexity. Up to now, few methods can identify overlapping and hierarchical protein complexes in a PPI network quickly. In this paper, a novel method, called MCSE, is proposed based on λ-module and “seed-expanding.” First, it chooses seeds as essential PPIs or edges with high edge clustering values. Then, it identifies protein complexes by expanding each seed to a λ-module. MCSE is suitable for large PPI networks because of its low time complexity. MCSE can identify overlapping protein complexes naturally because a protein can be visited by different seeds. MCSE uses the parameter λ_th to control the range of seed expanding and can detect a hierarchical organization of protein complexes by tuning the value of λ_th. Experimental results of S. cerevisiae show that this hierarchical organization is similar to that of known complexes in MIPS database. The experimental results also show that MCSE outperforms other previous competing algorithms, such as CPM, CMC, Core-Attachment, Dpclus, HC-PIN, MCL, and NFC, in terms of the functional enrichment and matching with known protein complexes. PMID:25143945

A novel multi-tiered experimental approach unfolding the mechanisms behind cyclodextrin-vitamin inclusion complexes for enhanced vitamin solubility and stability.

PubMed

Braithwaite, Miles C; Kumar, Pradeep; Choonara, Yahya E; du Toit, Lisa C; Tomar, Lomas K; Tyagi, Charu; Pillay, Viness

2017-10-30

This study was conducted to provide a mechanistic account for understanding the synthesis, characterization and solubility phenomena of vitamin complexes with cyclodextrins (CD) for enhanced solubility and stability employing experimental and in silico molecular modeling strategies. New geometric, molecular and energetic analyses were pursued to explicate experimentally derived cholecalciferol complexes. Various CD molecules (α-, β-, γ-, and hydroxypropyl β-) were complexed with three vitamins: cholecalciferol, ascorbic acid and α-tocopherol. The Inclusion Efficiency (IE%) was computed for each CD-vitamin complex. The highest IE% achieved for a cholecalciferol complex was for 'βCDD 3 -8', after utilizing a unique CD:cholecalciferol molar synthesis ratio of 2.5:1, never before reported as successful. 2HPβCD-cholecalciferol, γCD-cholecalciferol and α-tocopherol inclusion complexes (IC's) reached maximal IE% with a CD:vitamin molar ratio of 5:1. The results demonstrate that IE%, thermal stability, concentration, carrier solubility, molecular mechanics and intended release profile are key factors to consider when synthesizing vitamin-CD complexes. Phase-solubility data provided insights into the design of formulations with IC's that may provide analogous oral vitamin release profiles even when hydrophobic and hydrophilic vitamins are co-incorporated. Static lattice atomistic simulations were able to validate experimentally derived cholecalciferol IE phenomena and are invaluable parameters when approaching formulation strategies using CD's for improved solubility and efficacy of vitamins. Copyright © 2017 Elsevier B.V. All rights reserved.

Building macromolecular assemblies by information-driven docking: introducing the HADDOCK multibody docking server.

PubMed

Karaca, Ezgi; Melquiond, Adrien S J; de Vries, Sjoerd J; Kastritis, Panagiotis L; Bonvin, Alexandre M J J

2010-08-01

Over the last years, large scale proteomics studies have generated a wealth of information of biomolecular complexes. Adding the structural dimension to the resulting interactomes represents a major challenge that classical structural experimental methods alone will have difficulties to confront. To meet this challenge, complementary modeling techniques such as docking are thus needed. Among the current docking methods, HADDOCK (High Ambiguity-Driven DOCKing) distinguishes itself from others by the use of experimental and/or bioinformatics data to drive the modeling process and has shown a strong performance in the critical assessment of prediction of interactions (CAPRI), a blind experiment for the prediction of interactions. Although most docking programs are limited to binary complexes, HADDOCK can deal with multiple molecules (up to six), a capability that will be required to build large macromolecular assemblies. We present here a novel web interface of HADDOCK that allows the user to dock up to six biomolecules simultaneously. This interface allows the inclusion of a large variety of both experimental and/or bioinformatics data and supports several types of cyclic and dihedral symmetries in the docking of multibody assemblies. The server was tested on a benchmark of six cases, containing five symmetric homo-oligomeric protein complexes and one symmetric protein-DNA complex. Our results reveal that, in the presence of either bioinformatics and/or experimental data, HADDOCK shows an excellent performance: in all cases, HADDOCK was able to generate good to high quality solutions and ranked them at the top, demonstrating its ability to model symmetric multicomponent assemblies. Docking methods can thus play an important role in adding the structural dimension to interactomes. However, although the current docking methodologies were successful for a vast range of cases, considering the variety and complexity of macromolecular assemblies, inclusion of some kind of experimental information (e.g. from mass spectrometry, nuclear magnetic resonance, cryoelectron microscopy, etc.) will remain highly desirable to obtain reliable results.

Model development and validation of geometrically complex eddy current coils using finite element methods

NASA Astrophysics Data System (ADS)

Brown, Alexander; Eviston, Connor

2017-02-01

Multiple FEM models of complex eddy current coil geometries were created and validated to calculate the change of impedance due to the presence of a notch. Capable realistic simulations of eddy current inspections are required for model assisted probability of detection (MAPOD) studies, inversion algorithms, experimental verification, and tailored probe design for NDE applications. An FEM solver was chosen to model complex real world situations including varying probe dimensions and orientations along with complex probe geometries. This will also enable creation of a probe model library database with variable parameters. Verification and validation was performed using other commercially available eddy current modeling software as well as experimentally collected benchmark data. Data analysis and comparison showed that the created models were able to correctly model the probe and conductor interactions and accurately calculate the change in impedance of several experimental scenarios with acceptable error. The promising results of the models enabled the start of an eddy current probe model library to give experimenters easy access to powerful parameter based eddy current models for alternate project applications.

Effect of moisture on disintegration kinetics during anaerobic digestion of complex organic substrates.

PubMed

Liotta, Flavia; d'Antonio, Giuseppe; Esposito, Giovanni; Fabbricino, Massimiliano; Frunzo, Luigi; van Hullebusch, Eric D; Lens, Piet N L; Pirozzi, Francesco

2014-01-01

The role of the moisture content and particle size (PS) on the disintegration of complex organic matter during the wet anaerobic digestion (AD) process was investigated. A range of total solids (TS) from 5% to 11.3% and PS from 0.25 to 15 mm was evaluated using carrot waste as model complex organic matter. The experimental results showed that the methane production rate decreased with higher TS and PS. A modified version of the AD model no.1 for complex organic substrates was used to model the experimental data. The simulations showed a decrease of the disintegration rate constants with increasing TS and PS. The results of the biomethanation tests were used to calibrate and validate the applied model. In particular, the values of the disintegration constant for various TS and PS were determined. The simulations showed good agreement between the numerical and observed data.

Automated complex for research of electric drives control

NASA Astrophysics Data System (ADS)

Avlasko, P. V.; Antonenko, D. A.

2018-05-01

In the article, the automated complex intended for research of various control modes of electric motors including the inductor motor of double-way feed is described. As a basis of the created complex, the National Instruments platform is chosen. The operating controller built in a platform is delivered with an operating system of real-time for creation of systems of measurement and management. The software developed in the environment of LabVIEW consists of several connected modules which are in different elements of a complex. Besides the software for automated management by experimental installation, the program complex is developed for modelling of processes in the electric drive. As a result there is an opportunity to compare simulated and received experimentally transitional characteristics of the electric drive in various operating modes.

Sampling from complex networks using distributed learning automata

NASA Astrophysics Data System (ADS)

Rezvanian, Alireza; Rahmati, Mohammad; Meybodi, Mohammad Reza

2014-02-01

A complex network provides a framework for modeling many real-world phenomena in the form of a network. In general, a complex network is considered as a graph of real world phenomena such as biological networks, ecological networks, technological networks, information networks and particularly social networks. Recently, major studies are reported for the characterization of social networks due to a growing trend in analysis of online social networks as dynamic complex large-scale graphs. Due to the large scale and limited access of real networks, the network model is characterized using an appropriate part of a network by sampling approaches. In this paper, a new sampling algorithm based on distributed learning automata has been proposed for sampling from complex networks. In the proposed algorithm, a set of distributed learning automata cooperate with each other in order to take appropriate samples from the given network. To investigate the performance of the proposed algorithm, several simulation experiments are conducted on well-known complex networks. Experimental results are compared with several sampling methods in terms of different measures. The experimental results demonstrate the superiority of the proposed algorithm over the others.

Are We Listening to Music or Noise? Use of the Lyapunov Exponent for Comprehensive Assessment of Heart Rate Complexity During Hemorrhage in Sedated Conscious Miniature Swine

DTIC Science & Technology

2009-09-01

physiologic mechanisms underlying experimental observations: a practical example☆ Sven Zenker, Andreas Hoeft Department of Anaesthesiology and...to describe experi - mental data (goodness of fit) and its complexity (number of parameters). Their use in macroscopic physiologic investigations...BSP, and BRS could either be identical or vary across interventions, resulting in models with 4 to 12 parameters. After digitizing the experimental data

Single-photon test of hyper-complex quantum theories using a metamaterial.

PubMed

Procopio, Lorenzo M; Rozema, Lee A; Wong, Zi Jing; Hamel, Deny R; O'Brien, Kevin; Zhang, Xiang; Dakić, Borivoje; Walther, Philip

2017-04-21

In standard quantum mechanics, complex numbers are used to describe the wavefunction. Although this has so far proven sufficient to predict experimental results, there is no theoretical reason to choose them over real numbers or generalizations of complex numbers, that is, hyper-complex numbers. Experiments performed to date have proven that real numbers are insufficient, but the need for hyper-complex numbers remains an open question. Here we experimentally probe hyper-complex quantum theories, studying one of their deviations from complex quantum theory: the non-commutativity of phases. We do so by passing single photons through a Sagnac interferometer containing both a metamaterial with a negative refractive index, and a positive phase shifter. To accomplish this we engineered a fishnet metamaterial to have a negative refractive index at 780 nm. We show that the metamaterial phase commutes with other phases with high precision, allowing us to place limits on a particular prediction of hyper-complex quantum theories.

Single-photon test of hyper-complex quantum theories using a metamaterial

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

Procopio, Lorenzo M.; Rozema, Lee A.; Wong, Zi Jing

In standard quantum mechanics, complex numbers are used to describe the wavefunction. Although this has so far proven sufficient to predict experimental results, there is no theoretical reason to choose them over real numbers or generalizations of complex numbers, that is, hyper-complex numbers. Experiments performed to date have proven that real numbers are insufficient, but the need for hyper-complex numbers remains an open question. Here we experimentally probe hyper-complex quantum theories, studying one of their deviations from complex quantum theory: the non-commutativity of phases. We do so by passing single photons through a Sagnac interferometer containing both a metamaterial withmore » a negative refractive index, and a positive phase shifter. In order to accomplish this we engineered a fishnet metamaterial to have a negative refractive index at 780 nm. Here, we show that the metamaterial phase commutes with other phases with high precision, allowing us to place limits on a particular prediction of hyper-complex quantum theories.« less

Single-photon test of hyper-complex quantum theories using a metamaterial

DOE PAGES

Procopio, Lorenzo M.; Rozema, Lee A.; Wong, Zi Jing; ...

2017-04-21

In standard quantum mechanics, complex numbers are used to describe the wavefunction. Although this has so far proven sufficient to predict experimental results, there is no theoretical reason to choose them over real numbers or generalizations of complex numbers, that is, hyper-complex numbers. Experiments performed to date have proven that real numbers are insufficient, but the need for hyper-complex numbers remains an open question. Here we experimentally probe hyper-complex quantum theories, studying one of their deviations from complex quantum theory: the non-commutativity of phases. We do so by passing single photons through a Sagnac interferometer containing both a metamaterial withmore » a negative refractive index, and a positive phase shifter. In order to accomplish this we engineered a fishnet metamaterial to have a negative refractive index at 780 nm. Here, we show that the metamaterial phase commutes with other phases with high precision, allowing us to place limits on a particular prediction of hyper-complex quantum theories.« less

Single-photon test of hyper-complex quantum theories using a metamaterial

PubMed Central

Procopio, Lorenzo M.; Rozema, Lee A.; Wong, Zi Jing; Hamel, Deny R.; O'Brien, Kevin; Zhang, Xiang; Dakić, Borivoje; Walther, Philip

2017-01-01

In standard quantum mechanics, complex numbers are used to describe the wavefunction. Although this has so far proven sufficient to predict experimental results, there is no theoretical reason to choose them over real numbers or generalizations of complex numbers, that is, hyper-complex numbers. Experiments performed to date have proven that real numbers are insufficient, but the need for hyper-complex numbers remains an open question. Here we experimentally probe hyper-complex quantum theories, studying one of their deviations from complex quantum theory: the non-commutativity of phases. We do so by passing single photons through a Sagnac interferometer containing both a metamaterial with a negative refractive index, and a positive phase shifter. To accomplish this we engineered a fishnet metamaterial to have a negative refractive index at 780 nm. We show that the metamaterial phase commutes with other phases with high precision, allowing us to place limits on a particular prediction of hyper-complex quantum theories. PMID:28429711

Evaluation of DNA, BSA binding, and antimicrobial activity of new synthesized neodymium complex containing 29-dimethyl 110-phenanthroline.

PubMed

Moradi, Zohreh; Khorasani-Motlagh, Mozhgan; Rezvani, Ali Reza; Noroozifar, Meissam

2018-02-01

In order to evaluate biological potential of a novel synthesized complex [Nd(dmp) 2 Cl 3 .OH 2 ] where dmp is 29-dimethyl 110-phenanthroline, the DNA-binding, cleavage, BSA binding, and antimicrobial activity properties of the complex are investigated by multispectroscopic techniques study in physiological buffer (pH 7.2).The intrinsic binding constant (K b ) for interaction of Nd(III) complex and FS-DNA is calculated by UV-Vis (K b  = 2.7 ± 0.07 × 10 5 ) and fluorescence spectroscopy (K b  = 1.13 ± 0.03 × 10 5 ). The Stern-Volmer constant (K SV ), thermodynamic parameters including free energy change (ΔG°), enthalpy change (∆H°), and entropy change (∆S°), are calculated by fluorescent data and Vant' Hoff equation. The experimental results show that the complex can bind to FS-DNA and the major binding mode is groove binding. Meanwhile, the interaction of Nd(III) complex with protein, bovine serum albumin (BSA), has also been studied by using absorption and emission spectroscopic tools. The experimental results show that the complex exhibits good binding propensity to BSA. The positive ΔH° and ∆S° values indicate that the hydrophobic interaction is main force in the binding of the Nd(III) complex to BSA, and the complex can quench the intrinsic fluorescence of BSA remarkably through a static quenching process. Also, DNA cleavage was investigated by agarose gel electrophoresis that according to the results cleavage of DNA increased with increasing of concentration of the complex. Antimicrobial screening test gives good results in the presence of Nd(III) complex system.

Dietary arginine silicate inositol complex inhibits periodontal tissue loss in rats with ligature-induced periodontitis.

PubMed

Dundar, Serkan; Eltas, Abubekir; Hakki, Sema S; Malkoc, Sıddık; Uslu, M Ozay; Tuzcu, Mehmet; Komorowski, James; Ozercan, I Hanifi; Akdemir, Fatih; Sahin, Kazim

2016-01-01

The purpose of this study was to induce experimental periodontitis in rats previously fed diets containing arginine silicate inositol (ASI) complex and examine the biochemical, immunological, and radiological effects. Fifty two 8-week-old female Sprague Dawley rats were equally divided into four groups. The control group included those fed a standard rat diet with no operation performed during the experiment. The periodontitis, ASI I, and ASI II groups were subjected to experimental periodontitis induction for 11 days after being fed a standard rat diet alone, a diet containing 1.81 g/kg ASI complex, or a diet containing 3.62 g/kg ASI complex, respectively, for 8 weeks. Throughout the 11-day duration of periodontitis induction, all rats were fed standard feed. The rats were euthanized on the eleventh day, and their tissue and blood samples were collected. In the periodontitis group, elevated tissue destruction parameters and reduced tissue formation parameters were found, as compared to the ASI groups. Levels of enzymes, cytokines, and mediators associated with periodontal tissue destruction were lower in rats fed a diet containing ASI complex after experimental periodontitis. These results indicate that ASI complex could be an alternative agent for host modulation.

The effect of peculiar complex core balance training on isokinetic muscle functions of the knee and lumbus

PubMed Central

Lee, Myungsun; Han, Gunsoo

2016-01-01

[Purpose] This study aimed to investigate the effect of peculiar complex core balance training on the isokinetic muscle function of the knee joint and lumbus to provide fundamental data for establishing a training program that focuses on improving the performance and prevention of injury by developing the core and low extremity muscles. [Subjects and Methods] The participants in this study included a total of ten high school athletes involved in a throwing event for over five years. The subjects were randomly divided into two groups: The experimental group (N=5) and the control group (N=5). The experimental group underwent peculiar complex core balance training. [Results] According to the analysis of covariance, there was a significant effect of peculiar complex core balance training. Therefore, the isokinetic muscle function of the knee joint and lumbus in the experimental group participating in peculiar complex core balance training was significantly increased compared to the control group. [Conclusion] It is concluded that peculiar complex core balance training had a positive effect on the isokinetic muscle function of the knee and lumbus in throwing event athletes. PMID:27190470

Simulations of DNA stretching by flow field in microchannels with complex geometry.

PubMed

Huang, Chiou-De; Kang, Dun-Yen; Hsieh, Chih-Chen

2014-01-01

Recently, we have reported the experimental results of DNA stretching by flow field in three microchannels (C. H. Lee and C. C. Hsieh, Biomicrofluidics 7(1), 014109 (2013)) designed specifically for the purpose of preconditioning DNA conformation for easier stretching. The experimental results do not only demonstrate the superiority of the new devices but also provides detailed observation of DNA behavior in complex flow field that was not available before. In this study, we use Brownian dynamics-finite element method (BD-FEM) to simulate DNA behavior in these microchannels, and compare the results against the experiments. Although the hydrodynamic interaction (HI) between DNA segments and between DNA and the device boundaries was not included in the simulations, the simulation results are in fairly good agreement with the experimental data from either the aspect of the single molecule behavior or from the aspect of ensemble averaged properties. The discrepancy between the simulation and the experimental results can be explained by the neglect of HI effect in the simulations. Considering the huge savings on the computational cost from neglecting HI, we conclude that BD-FEM can be used as an efficient and economic designing tool for developing new microfluidic device for DNA manipulation.

Generation of flower high-order Poincaré sphere laser beams from a spatial light modulator

NASA Astrophysics Data System (ADS)

Lu, T. H.; Huang, T. D.; Wang, J. G.; Wang, L. W.; Alfano, R. R.

2016-12-01

We propose and experimentally demonstrate a new complex laser beam with inhomogeneous polarization distributions mapping onto high-order Poincaré spheres (HOPSs). The complex laser mode is achieved by superposition of Laguerre-Gaussian modes and manifests exotic flower-like localization on intensity and phase profiles. A simple optical system is used to generate a polarization-variant distribution on the complex laser mode by superposition of orthogonal circular polarizations with opposite topological charges. Numerical analyses of the polarization distribution are consistent with the experimental results. The novel flower HOPS beams can act as a new light source for photonic applications.

Living-Cell Microarrays

PubMed Central

Yarmush, Martin L.; King, Kevin R.

2011-01-01

Living cells are remarkably complex. To unravel this complexity, living-cell assays have been developed that allow delivery of experimental stimuli and measurement of the resulting cellular responses. High-throughput adaptations of these assays, known as living-cell microarrays, which are based on microtiter plates, high-density spotting, microfabrication, and microfluidics technologies, are being developed for two general applications: (a) to screen large-scale chemical and genomic libraries and (b) to systematically investigate the local cellular microenvironment. These emerging experimental platforms offer exciting opportunities to rapidly identify genetic determinants of disease, to discover modulators of cellular function, and to probe the complex and dynamic relationships between cells and their local environment. PMID:19413510

Mg co-ordination with potential carcinogenic molecule acrylamide: Spectroscopic, computational and cytotoxicity studies

NASA Astrophysics Data System (ADS)

Singh, Ranjana; Mishra, Vijay K.; Singh, Hemant K.; Sharma, Gunjan; Koch, Biplob; Singh, Bachcha; Singh, Ranjan K.

2018-03-01

Acrylamide (acr) is a potential toxic molecule produced in thermally processed food stuff. Acr-Mg complex has been synthesized chemically and characterized by spectroscopic techniques. The binding sites of acr with Mg were identified by experimental and computational methods. Both experimental and theoretical results suggest that Mg coordinated with the oxygen atom of Cdbnd O group of acr. In-vitro cytotoxicity studies revealed significant decrease in the toxic level of acr-Mg complex as compared to pure acr. The decrease in toxicity on complexation with Mg may be a useful step for future research to reduce the toxicity of acr.

A Combined Theoretical and Experimental Study for Silver Electroplating

PubMed Central

Liu, Anmin; Ren, Xuefeng; An, Maozhong; Zhang, Jinqiu; Yang, Peixia; Wang, Bo; Zhu, Yongming; Wang, Chong

2014-01-01

A novel method combined theoretical and experimental study for environmental friendly silver electroplating was introduced. Quantum chemical calculations and molecular dynamic (MD) simulations were employed for predicting the behaviour and function of the complexing agents. Electronic properties, orbital information, and single point energies of the 5,5-dimethylhydantoin (DMH), nicotinic acid (NA), as well as their silver(I)-complexes were provided by quantum chemical calculations based on density functional theory (DFT). Adsorption behaviors of the agents on copper and silver surfaces were investigated using MD simulations. Basing on the data of quantum chemical calculations and MD simulations, we believed that DMH and NA could be the promising complexing agents for silver electroplating. The experimental results, including of electrochemical measurement and silver electroplating, further confirmed the above prediction. This efficient and versatile method thus opens a new window to study or design complexing agents for generalized metal electroplating and will vigorously promote the level of this research region. PMID:24452389

Experimental study on local scouring at pile-supported piers

NASA Astrophysics Data System (ADS)

Moreno, Mario; Birjukova, Olga; Grimaldi, Carmelo; Gaudio, Roberto; Cardoso, António H.

2017-06-01

In spite of the increasing importance of complex piers for bridges, the number of studies on these piers is comparatively small and the predictors of scour depth at complex piers are only a few, derived from limited experimental evidence. The main purpose of this paper is to share with the hydraulics community the results of 67 tests on scouring at pile-supported piers (including complex piers) aligned with the flow, under clear-water conditions close to the threshold of beginning of sediment motion, while contributing to shade some more light on the influence of the pile-cap thickness on the equilibrium scour depth, the reliability of the superposition approach, the contribution of each one of the complex pier components to the equilibrium scour depth of the ensemble, and the performance of existing predictors of local scour at complex piers.

Understanding M-ligand bonding and mer-/fac-isomerism in tris(8-hydroxyquinolinate) metallic complexes.

PubMed

Lima, Carlos F R A C; Taveira, Ricardo J S; Costa, José C S; Fernandes, Ana M; Melo, André; Silva, Artur M S; Santos, Luís M N B F

2016-06-28

Tris(8-hydroxyquinolinate) metallic complexes, Mq3, are one of the most important classes of organic semiconductor materials. Herein, the nature of the chemical bond in Mq3 complexes and its implications on their molecular properties were investigated by a combined experimental and computational approach. Various Mq3 complexes, resulting from the alteration of the metal and substitution of the 8-hydroxyquinoline ligand in different positions, were prepared. The mer-/fac-isomerism in Mq3 was explored by FTIR and NMR spectroscopy, evidencing that, irrespective of the substituent, mer- and fac-are the most stable molecular configurations of Al(iii) and In(iii) complexes, respectively. The relative M-ligand bond dissociation energies were evaluated experimentally by electrospray ionization tandem mass spectrometry (ESI-MS-MS), showing a non-monotonous variation along the group (Al > In > Ga). The results reveal a strong covalent character in M-ligand bonding, which allows for through-ligand electron delocalization, and explain the preferred molecular structures of Mq3 complexes as resulting from the interplay between bonding and steric factors. The mer-isomer reduces intraligand repulsions, being preferred for smaller metals, while the fac-isomer is favoured for larger metals where stronger covalent M-ligand bonds can be formed due to more extensive through-ligand conjugation mediated by metal "d" orbitals.

Long-term strength of metals in complex stress state (a survey)

NASA Astrophysics Data System (ADS)

Lokoshchenko, A. M.

2012-05-01

An analytic survey of experimental data and theoretical approaches characterizing the long-term strength of metals in complex stress state is given. In Sections 2 and 3, the results of plane stress tests (with opposite and equal signs of the nonzero principal stresses, respectively) are analyzed. In Section 4, the results of inhomogeneous stress tests (thick-walled tubes under the action of internal pressures and tensile forces) are considered. All known experimental data (35 test series) are analyzed by a criterion approach. An equivalent stress σ e is introduced as a characteristic of the stress state. Attention is mainly paid to the dependence of σ e on the principal stresses. Statistical methods are used to obtain an expression for σ e, which can be used to study various types of the complex stress state. It is shown that for the long-term strength criterion one can use the power or power-fractional dependence of the time to rupture on the equivalent stress. The methods proposed to describe the test results give a good correspondence between the experimental and theoretical values of the time to rupture. In Section 5, the possibilities of complicating the expressions for σ e by using additional material constants are considered.

Complex dispersion relation of surface acoustic waves at a lossy metasurface

NASA Astrophysics Data System (ADS)

Schwan, Logan; Geslain, Alan; Romero-García, Vicente; Groby, Jean-Philippe

2017-01-01

The complex dispersion relation of surface acoustic waves (SAWs) at a lossy resonant metasurface is theoretically and experimentally reported. The metasurface consists of the periodic arrangement of borehole resonators in a rigid substrate. The theoretical model relies on a boundary layer approach that provides the effective metasurface admittance governing the complex dispersion relation in the presence of viscous and thermal losses. The model is experimentally validated by measurements in the semi-anechoic chamber. The complex SAW dispersion relation is experimentally retrieved from the analysis of the spatial Laplace transform of the pressure scanned along a line at the metasurface. The geometrical spreading of the energy from the speaker is accounted for, and both the real and imaginary parts of the SAW wavenumber are obtained. The results show that the strong reduction of the SAW group velocity occurs jointly with a drastic attenuation of the wave, leading to the confinement of the field close to the source and preventing the efficient propagation of such slow-sound surface modes. The method opens perspectives to theoretically predict and experimentally characterize both the dispersion and the attenuation of surface waves at structured surfaces.

Synthesis Al complex and investigating effect of doped ZnO nanoparticles in the electrical and optical efficiency of OLEDS

NASA Astrophysics Data System (ADS)

Shahedi, Zahra; Jafari, Mohammad Reza

2017-01-01

In this study, an organometallic complex based on aluminum ions is synthesized. And it is utilized as fluorescent material in the organic light-emitting diodes (OLEDs). The synthesized complex was characterized using XRD, UV-Vis, FT-IR as well as PL spectroscopy analyses. The energy levels of Al complex were determined by cyclic voltammetry measurements. Then, the effects of ZnO nanoparticles (NPs) of poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate), PEDOT:PSS, on the electrical and optical performance of the organic light-emitting diodes have been investigated. For this purpose, two samples containing ITO/PEDOT:PSS/PVK/Alq3/PBD/Al with two different concentration and two samples containing ITO/PEDOT:PSS:ZnO/PVK/Alq3/PBD/Al with two different concentration were prepared. Then, hole transport, electron transport and emissive layers were deposited by the spin coating method and the cathode layer (Al) was deposited by the thermal evaporation method. The OLED simulation was also done by constructing the model and choosing appropriate parameters. Then, the experimental data were collected and the results interpreted both qualitatively and quantitatively. The results of the simulations were compared with experimental data of the J-V spectra. Comparing experimental data and simulation results showed that the electrical and optical efficiency of the samples with ZnO NPs is appreciably higher than the samples without ZnO NPs.

Metal-ligand synergistic effects in the complex Ni(η(2)-TEMPO)2: synthesis, structures, and reactivity.

PubMed

Isrow, Derek; DeYonker, Nathan J; Koppaka, Anjaneyulu; Pellechia, Perry J; Webster, Charles Edwin; Captain, Burjor

2013-12-16

In the current investigation, reactions of the "bow-tie" Ni(η(2)-TEMPO)2 complex with an assortment of donor ligands have been characterized experimentally and computationally. While the Ni(η(2)-TEMPO)2 complex has trans-disposed TEMPO ligands, proton transfer from the C-H bond of alkyne substrates (phenylacetylene, acetylene, trimethylsilyl acetylene, and 1,4-diethynylbenzene) produce cis-disposed ligands of the form Ni(η(2)-TEMPO)(κ(1)-TEMPOH)(κ(1)-R). In the case of 1,4-diethynylbenzene, a two-stage reaction occurs. The initial product Ni(η(2)-TEMPO)(κ(1)-TEMPOH)[κ(1)-CC(C6H4)CCH] is formed first but can react further with another equivalent of Ni(η(2)-TEMPO)2 to form the bridged complex Ni(η(2)-TEMPO)(κ(1)-TEMPOH)[κ(1)-κ(1)-CC(C6H4)CC]Ni(η(2)-TEMPO)(κ(1)-TEMPOH). The corresponding reaction with acetylene, which could conceivably also yield a bridging complex, does not occur. Via density functional theory (DFT), addition mechanisms are proposed in order to rationalize thermodynamic and kinetic selectivity. Computations have also been used to probe the relative thermodynamic stabilities of the cis and trans addition products and are in accord with experimental results. Based upon the computational results and the geometry of the experimentally observed product, a trans-cis isomerization must occur.

Hysteresis of liquid adsorption in porous media by coarse-grained Monte Carlo with direct experimental validation

NASA Astrophysics Data System (ADS)

Zeidman, Benjamin D.; Lu, Ning; Wu, David T.

2016-05-01

The effects of path-dependent wetting and drying manifest themselves in many types of physical systems, including nanomaterials, biological systems, and porous media such as soil. It is desirable to better understand how these hysteretic macroscopic properties result from a complex interplay between gasses, liquids, and solids at the pore scale. Coarse-Grained Monte Carlo (CGMC) is an appealing approach to model these phenomena in complex pore spaces, including ones determined experimentally. We present two-dimensional CGMC simulations of wetting and drying in two systems with pore spaces determined by sections from micro X-ray computed tomography: a system of randomly distributed spheres and a system of Ottawa sand. Results for the phase distribution, water uptake, and matric suction when corrected for extending to three dimensions show excellent agreement with experimental measurements on the same systems. This supports the hypothesis that CGMC can generate metastable configurations representative of experimental hysteresis and can also be used to predict hysteretic constitutive properties of particular experimental systems, given pore space images.

Hysteresis of liquid adsorption in porous media by coarse-grained Monte Carlo with direct experimental validation

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

Zeidman, Benjamin D.; Lu, Ning; Wu, David T., E-mail: dwu@mines.edu

2016-05-07

The effects of path-dependent wetting and drying manifest themselves in many types of physical systems, including nanomaterials, biological systems, and porous media such as soil. It is desirable to better understand how these hysteretic macroscopic properties result from a complex interplay between gasses, liquids, and solids at the pore scale. Coarse-Grained Monte Carlo (CGMC) is an appealing approach to model these phenomena in complex pore spaces, including ones determined experimentally. We present two-dimensional CGMC simulations of wetting and drying in two systems with pore spaces determined by sections from micro X-ray computed tomography: a system of randomly distributed spheres andmore » a system of Ottawa sand. Results for the phase distribution, water uptake, and matric suction when corrected for extending to three dimensions show excellent agreement with experimental measurements on the same systems. This supports the hypothesis that CGMC can generate metastable configurations representative of experimental hysteresis and can also be used to predict hysteretic constitutive properties of particular experimental systems, given pore space images.« less

Equivalent complex conductivities representing the effects of T-tubules and folded surface membranes on the electrical admittance and impedance of skeletal muscles measured by external-electrode method

NASA Astrophysics Data System (ADS)

Sekine, Katsuhisa

2017-12-01

In order to represent the effects of T-tubules and folded surface membranes on the electrical admittance and impedance of skeletal muscles measured by the external-electrode method, analytical relations for the equivalent complex conductivities of hypothetical smooth surface membranes were derived. In the relations, the effects of each tubule were represented by the admittance of a straight cable. The effects of the folding of a surface membrane were represented by the increased area of surface membranes. The equivalent complex conductivities were represented as summation of these effects, and the effects of the T-tubules were different between the transversal and longitudinal directions. The validity of the equivalent complex conductivities was supported by the results of finite-difference method (FDM) calculations made using three-dimensional models in which T-tubules and folded surface membranes were represented explicitly. FDM calculations using the equivalent complex conductivities suggested that the electrically inhomogeneous structure due to the existence of muscle cells with T-tubules was sufficient for explaining the experimental results previously obtained using the external-electrode method. Results of FDM calculations in which the structural changes caused by muscle contractions were taken into account were consistent with the reported experimental results.

Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation

NASA Astrophysics Data System (ADS)

Liu, Yu-Hui; Wang, Shi-Ming; Wang, Chen-Wen; Zhu, Chaoyuan; Han, Ke-Li; Lin, Sheng-Hsien

2016-10-01

The excited-state orientation hydrogen-bonding dynamics, and vibronic spectra of isoquinoline (IQ) and its cationic form IQc in water have been investigated at the time-dependent density functional theory quantum chemistry level plus Franck-Condon simulation and interpretation. The excited-state orientation hydrogen bond strengthening has been found in IQ:H2O complex due to the charge redistribution upon excitation; this is interpreted by simulated 1:1 mixed absorption spectra of free IQ and IQ:H2O complex having best agreement with experimental results. Conversely, the orientation hydrogen bond in IQc:H2O complex would be strongly weakening in the S1 state and this is interpreted by simulated absorption spectra of free IQc having best agreement with experimental results. By performing Franck-Condon simulation, it reveals that several important vibrational normal modes with frequencies about 1250 cm-1 involving the wagging motion of the hydrogen atoms are very sensitive to the formation of the orientation hydrogen bond for the IQ/IQc:H2O complex and this is confirmed by damped Franck-Condon simulation with free IQ/IQc in water. However, the emission spectra of the IQ and IQc in water have been found differently. Upon the excitation, the simulated fluorescence of IQ in water is dominated by the IQ:H2O complex; thus hydrogen bond between IQ and H2O is much easier to form in the S1 state. While the weakened hydrogen bond in IQc:H2O complex is probably cleaved upon the laser pulse because the simulated emission spectrum of the free IQc is in better agreement with the experimental results.

Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands.

PubMed

Alcoba, Diego R; Oña, Ofelia B; Massaccesi, Gustavo E; Torre, Alicia; Lain, Luis; Melo, Juan I; Peralta, Juan E; Oliva-Enrich, Josep M

2018-06-12

We analyze the magnetic properties of three mononuclear Co(II) coordination complexes using quantum chemical complete active space self-consistent field and N-electron valence perturbation theory approaches. The complexes are characterized by a distorted tetrahedral geometry in which the central ion is doubly chelated by the icosahedral ligands derived from 1,2-(HS) 2 -1,2-C 2 B 10 H 10 (complex I), from 1,2-(HS) 2 -1,2-C 2 B 10 H 10 and 9,12-(HS) 2 -1,2-C 2 B 10 H 10 (complex II), and from 9,12-(HS) 2 -1,2-C 2 B 10 H 10 (complex III), which are two positional isomers of dithiolated 1,2-dicarba- closo-dodecaborane (complex I). Complex I was realized experimentally recently (Tu, D.; Shao, D.; Yan, H.; Lu, C. Chem. Commun. 2016, 52, 14326) and served to validate the computational protocol employed in this work, while the remaining two proposed complexes can be considered positional isomers of I. Our calculations show that these complexes present different axial and rhombic zero-field splitting anisotropy parameters and different values of the most significant components of the g tensor. The predicted axial anisotropy D = -147.2 cm -1 for complex II is twice that observed experimentally for complex I, D = -72.8 cm -1 , suggesting that this complex may be of interest for practical applications. We also analyze the temperature dependence of the magnetic susceptibility and molar magnetization for these complexes when subject to an external magnetic field. Overall, our results suggest that o-carborane-incorporated Co(II) complexes are worthwhile candidates for experimental exploration as single-ion molecular magnets.

Characterization of Non-Innocent Metal Complexes Using Solid-State NMR Spectroscopy: o-Dioxolene Vanadium Complexes

PubMed Central

Chatterjee, Pabitra B.; Goncharov-Zapata, Olga; Quinn, Laurence L.; Hou, Guangjin; Hamaed, Hiyam; Schurko, Robert W.; Polenova, Tatyana; Crans, Debbie C.

2012-01-01

51V solid-state NMR (SSNMR) studies of a series of non-innocent vanadium(V) catechol complexes have been conducted to evaluate the possibility that 51V NMR observables, quadrupolar and chemical shift anisotropies, and electronic structures of such compounds can be used to characterize these compounds. The vanadium(V) catechol complexes described in these studies have relatively small quadrupolar coupling constants, which cover a surprisingly small range from 3.4 to 4.2 MHz. On the other hand, isotropic 51V NMR chemical shifts cover a wide range from −200 ppm to 400 ppm in solution and from −219 to 530 ppm in the solid state. A linear correlation of 51V NMR isotropic solution and solid-state chemical shifts of complexes containing non-innocent ligands is observed. These experimental results provide the information needed for the application of 51V SSNMR spectroscopy in characterizing the electronic properties of a wide variety of vanadium-containing systems, and in particular those containing non-innocent ligands and that have chemical shifts outside the populated range of −300 ppm to −700 ppm. The studies presented in this report demonstrate that the small quadrupolar couplings covering a narrow range of values reflect the symmetric electronic charge distribution, which is also similar across these complexes. These quadrupolar interaction parameters alone are not sufficient to capture the rich electronic structure of these complexes. In contrast, the chemical shift anisotropy tensor elements accessible from 51V SSNMR experiments are a highly sensitive probe of subtle differences in electronic distribution and orbital occupancy in these compounds. Quantum chemical (DFT) calculations of NMR parameters for [VO(hshed)(Cat)] yield 51V CSA tensor in reasonable agreement with the experimental results, but surprisingly, the calculated quadrupolar coupling constant is significantly greater than the experimental value. The studies demonstrate that substitution of the catechol ligand with electron donating groups results in an increase in the HOMO-LUMO gap and can be directly followed by an upfield shift for the vanadium catechol complex. In contrast, substitution of the catechol ligand with electron withdrawing groups results in a decrease in the HOMO-LUMO gap and can directly be followed by a downfield shift for the complex. The vanadium catechol complexes were used in this work because the 51V is a half-integer quadrupolar nucleus whose NMR observables are highly sensitive to the local environment. However, the results are general and could be extended to other redox active complexes that exhibit similar coordination chemistry as the vanadium catechol complexes. PMID:21842875

The Determination of Molecular Quantities from Measurements on Macroscopic Systems.V. Existence and Properties of 1:1 and 2:1-Electron-Donor-Acceptor Complexes of Hexamethylbenzene with Tetracyanoethylene

NASA Astrophysics Data System (ADS)

Liptay, Wolfgang; Rehm, Torsten; Wehning, Detlev; Schanne, Lothar; Baumann, Wolfram; Lang, Werner

1982-12-01

The formation of electron-donor-acceptor complexes of hexamethylbenzene (HMB) with tetracyanoethylene (TCNE) was investigated by measurements of the optical absorptions, the densities, the permittivities and the electro-optical absorptions of solutions in CCl4. The careful evaluation of data based on some previously reported models, has shown that the assumption of the formation of the 1: 1 and the 2 : 1 complex agrees with all experimental data, but that the assumption of the formation of only the 1: 1 complex is contradictory to experimental facts even if the activity effects on the equilibrium constant and of the solvent dependences of observed molar quantities are taken into account. The evaluation leads to the molar optical absorption coefficients and the molar volumes of both complexes and to their electric dipole moments in the electronic ground state and the considered excited state. According to these results the complexes are of the sandwich type HMB-TCNE and HMB-TCNE-HMB. In spite of the fact that the 2: 1 complex owns a center of symmetry, at least approximately, there is a rather large electric dipole moment in its excited state. Furthermore, values for the equilibrium constants and for the standard reaction enthalpies of both complex formation reactions are estimated from experimental data.

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

Shirkov, Leonid; Makarewicz, Jan, E-mail: jama@amu.edu.pl

An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowedmore » us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.« less

Toll-like receptor signaling in vertebrates: testing the integration of protein, complex, and pathway data in the protein ontology framework.

PubMed

Arighi, Cecilia; Shamovsky, Veronica; Masci, Anna Maria; Ruttenberg, Alan; Smith, Barry; Natale, Darren A; Wu, Cathy; D'Eustachio, Peter

2015-01-01

The Protein Ontology (PRO) provides terms for and supports annotation of species-specific protein complexes in an ontology framework that relates them both to their components and to species-independent families of complexes. Comprehensive curation of experimentally known forms and annotations thereof is expected to expose discrepancies, differences, and gaps in our knowledge. We have annotated the early events of innate immune signaling mediated by Toll-Like Receptor 3 and 4 complexes in human, mouse, and chicken. The resulting ontology and annotation data set has allowed us to identify species-specific gaps in experimental data and possible functional differences between species, and to employ inferred structural and functional relationships to suggest plausible resolutions of these discrepancies and gaps.

Argand-plane vorticity singularities in complex scalar optical fields: an experimental study using optical speckle.

PubMed

Rothschild, Freda; Bishop, Alexis I; Kitchen, Marcus J; Paganin, David M

2014-03-24

The Cornu spiral is, in essence, the image resulting from an Argand-plane map associated with monochromatic complex scalar plane waves diffracting from an infinite edge. Argand-plane maps can be useful in the analysis of more general optical fields. We experimentally study particular features of Argand-plane mappings known as "vorticity singularities" that are associated with mapping continuous single-valued complex scalar speckle fields to the Argand plane. Vorticity singularities possess a hierarchy of Argand-plane catastrophes including the fold, cusp and elliptic umbilic. We also confirm their connection to vortices in two-dimensional complex scalar waves. The study of vorticity singularities may also have implications for higher-dimensional fields such as coherence functions and multi-component fields such as vector and spinor fields.

Equilibrium expert: an add-in to Microsoft Excel for multiple binding equilibrium simulations and parameter estimations.

PubMed

Raguin, Olivier; Gruaz-Guyon, Anne; Barbet, Jacques

2002-11-01

An add-in to Microsoft Excel was developed to simulate multiple binding equilibriums. A partition function, readily written even when the equilibrium is complex, describes the experimental system. It involves the concentrations of the different free molecular species and of the different complexes present in the experiment. As a result, the software is not restricted to a series of predefined experimental setups but can handle a large variety of problems involving up to nine independent molecular species. Binding parameters are estimated by nonlinear least-square fitting of experimental measurements as supplied by the user. The fitting process allows user-defined weighting of the experimental data. The flexibility of the software and the way it may be used to describe common experimental situations and to deal with usual problems such as tracer reactivity or nonspecific binding is demonstrated by a few examples. The software is available free of charge upon request.

An experimental investigation of the impingement of a planar shock wave on an axisymmetric body at Mach 3

NASA Technical Reports Server (NTRS)

Brosh, A.; Kussoy, M. I.

1983-01-01

An experimental study of the flow caused by a planar shock wave impinging obliquely on a cylinder is presented. The complex three dimensional shock wave and boundary layer interaction occurring in practical problems, such as the shock wave impingement from the shuttle nose on an external fuel tank, and store carriage interference on a supersonic tactical aircraft were investigated. A data base for numerical computations of complex flows was also investigated. The experimental techniques included pressure measurements and oil flow patterns on the surface of the cylinder, and shadowgraphs and total and static pressure surveys on the leeward and windward planes of symmetry. The complete data is presented in tabular form. The results reveal a highly complex flow field with two separation zones, regions of high crossflow, and multiple reflected shocks and expansion fans.

Cation-π interaction of the univalent sodium cation with [2.2.2]paracyclophane: Experimental and theoretical study

NASA Astrophysics Data System (ADS)

Makrlík, Emanuel; Sýkora, David; Böhm, Stanislav; Vaňura, Petr

2018-02-01

By employing electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the univalent sodium cation (Na+) forms with [2.2.2]paracyclophane (C24H24) the cationic complex [Na(C24H24)]+. Further, applying quantum chemical DFT calculations, the most probable structure of the [Na(C24H24)]+ complex was derived. In the resulting complex with a symmetry very close to C3, the "central" cation Na+, fully located in the cavity of the parent [2.2.2]paracyclophane ligand, is bound to all three benzene rings of [2.2.2]paracyclophane via cation-π interaction. Finally, the interaction energy, E(int), of the considered cation-π complex [Na(C24H24)]+ was found to be -267.3 kJ/mol, confirming the formation of this fascinating complex species as well.

Complex optimization for big computational and experimental neutron datasets

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

Bao, Feng; Oak Ridge National Lab.; Archibald, Richard

Here, we present a framework to use high performance computing to determine accurate solutions to the inverse optimization problem of big experimental data against computational models. We demonstrate how image processing, mathematical regularization, and hierarchical modeling can be used to solve complex optimization problems on big data. We also demonstrate how both model and data information can be used to further increase solution accuracy of optimization by providing confidence regions for the processing and regularization algorithms. Finally, we use the framework in conjunction with the software package SIMPHONIES to analyze results from neutron scattering experiments on silicon single crystals, andmore » refine first principles calculations to better describe the experimental data.« less

Complex optimization for big computational and experimental neutron datasets

DOE PAGES

Bao, Feng; Oak Ridge National Lab.; Archibald, Richard; ...

2016-11-07

Here, we present a framework to use high performance computing to determine accurate solutions to the inverse optimization problem of big experimental data against computational models. We demonstrate how image processing, mathematical regularization, and hierarchical modeling can be used to solve complex optimization problems on big data. We also demonstrate how both model and data information can be used to further increase solution accuracy of optimization by providing confidence regions for the processing and regularization algorithms. Finally, we use the framework in conjunction with the software package SIMPHONIES to analyze results from neutron scattering experiments on silicon single crystals, andmore » refine first principles calculations to better describe the experimental data.« less

Space Weather Studies Using Ground-based Experimental Complex in Kazakhstan

NASA Astrophysics Data System (ADS)

Kryakunova, O.; Yakovets, A.; Monstein, C.; Nikolayevskiy, N.; Zhumabayev, B.; Gordienko, G.; Andreyev, A.; Malimbayev, A.; Levin, Yu.; Salikhov, N.; Sokolova, O.; Tsepakina, I.

2015-12-01

Kazakhstan ground-based experimental complex for space weather study is situated near Almaty. Results of space environment monitoring are accessible via Internet on the web-site of the Institute of Ionosphere (http://www.ionos.kz/?q=en/node/21) in real time. There is a complex database with hourly data of cosmic ray intensity, geomagnetic field intensity, and solar radio flux at 10.7 cm and 27.8 cm wavelengths. Several studies using those data are reported. They are an estimation of speed of a coronal mass ejection, a study of large scale traveling distrubances, an analysis of geomagnetically induced currents using the geomagnetic field data, and a solar energetic proton event on 27 January 2012.

Combinatorial and high-throughput screening of materials libraries: review of state of the art.

PubMed

Potyrailo, Radislav; Rajan, Krishna; Stoewe, Klaus; Takeuchi, Ichiro; Chisholm, Bret; Lam, Hubert

2011-11-14

Rational materials design based on prior knowledge is attractive because it promises to avoid time-consuming synthesis and testing of numerous materials candidates. However with the increase of complexity of materials, the scientific ability for the rational materials design becomes progressively limited. As a result of this complexity, combinatorial and high-throughput (CHT) experimentation in materials science has been recognized as a new scientific approach to generate new knowledge. This review demonstrates the broad applicability of CHT experimentation technologies in discovery and optimization of new materials. We discuss general principles of CHT materials screening, followed by the detailed discussion of high-throughput materials characterization approaches, advances in data analysis/mining, and new materials developments facilitated by CHT experimentation. We critically analyze results of materials development in the areas most impacted by the CHT approaches, such as catalysis, electronic and functional materials, polymer-based industrial coatings, sensing materials, and biomaterials.

Experimental quantum fingerprinting with weak coherent pulses

PubMed Central

Xu, Feihu; Arrazola, Juan Miguel; Wei, Kejin; Wang, Wenyuan; Palacios-Avila, Pablo; Feng, Chen; Sajeed, Shihan; Lütkenhaus, Norbert; Lo, Hoi-Kwong

2015-01-01

Quantum communication holds the promise of creating disruptive technologies that will play an essential role in future communication networks. For example, the study of quantum communication complexity has shown that quantum communication allows exponential reductions in the information that must be transmitted to solve distributed computational tasks. Recently, protocols that realize this advantage using optical implementations have been proposed. Here we report a proof-of-concept experimental demonstration of a quantum fingerprinting system that is capable of transmitting less information than the best-known classical protocol. Our implementation is based on a modified version of a commercial quantum key distribution system using off-the-shelf optical components over telecom wavelengths, and is practical for messages as large as 100 Mbits, even in the presence of experimental imperfections. Our results provide a first step in the development of experimental quantum communication complexity. PMID:26515586

Experimental quantum fingerprinting with weak coherent pulses.

PubMed

Xu, Feihu; Arrazola, Juan Miguel; Wei, Kejin; Wang, Wenyuan; Palacios-Avila, Pablo; Feng, Chen; Sajeed, Shihan; Lütkenhaus, Norbert; Lo, Hoi-Kwong

2015-10-30

Quantum communication holds the promise of creating disruptive technologies that will play an essential role in future communication networks. For example, the study of quantum communication complexity has shown that quantum communication allows exponential reductions in the information that must be transmitted to solve distributed computational tasks. Recently, protocols that realize this advantage using optical implementations have been proposed. Here we report a proof-of-concept experimental demonstration of a quantum fingerprinting system that is capable of transmitting less information than the best-known classical protocol. Our implementation is based on a modified version of a commercial quantum key distribution system using off-the-shelf optical components over telecom wavelengths, and is practical for messages as large as 100 Mbits, even in the presence of experimental imperfections. Our results provide a first step in the development of experimental quantum communication complexity.

Experimental quantum fingerprinting with weak coherent pulses

NASA Astrophysics Data System (ADS)

Xu, Feihu; Arrazola, Juan Miguel; Wei, Kejin; Wang, Wenyuan; Palacios-Avila, Pablo; Feng, Chen; Sajeed, Shihan; Lütkenhaus, Norbert; Lo, Hoi-Kwong

2015-10-01

Quantum communication holds the promise of creating disruptive technologies that will play an essential role in future communication networks. For example, the study of quantum communication complexity has shown that quantum communication allows exponential reductions in the information that must be transmitted to solve distributed computational tasks. Recently, protocols that realize this advantage using optical implementations have been proposed. Here we report a proof-of-concept experimental demonstration of a quantum fingerprinting system that is capable of transmitting less information than the best-known classical protocol. Our implementation is based on a modified version of a commercial quantum key distribution system using off-the-shelf optical components over telecom wavelengths, and is practical for messages as large as 100 Mbits, even in the presence of experimental imperfections. Our results provide a first step in the development of experimental quantum communication complexity.

Near-optimal experimental design for model selection in systems biology.

PubMed

Busetto, Alberto Giovanni; Hauser, Alain; Krummenacher, Gabriel; Sunnåker, Mikael; Dimopoulos, Sotiris; Ong, Cheng Soon; Stelling, Jörg; Buhmann, Joachim M

2013-10-15

Biological systems are understood through iterations of modeling and experimentation. Not all experiments, however, are equally valuable for predictive modeling. This study introduces an efficient method for experimental design aimed at selecting dynamical models from data. Motivated by biological applications, the method enables the design of crucial experiments: it determines a highly informative selection of measurement readouts and time points. We demonstrate formal guarantees of design efficiency on the basis of previous results. By reducing our task to the setting of graphical models, we prove that the method finds a near-optimal design selection with a polynomial number of evaluations. Moreover, the method exhibits the best polynomial-complexity constant approximation factor, unless P = NP. We measure the performance of the method in comparison with established alternatives, such as ensemble non-centrality, on example models of different complexity. Efficient design accelerates the loop between modeling and experimentation: it enables the inference of complex mechanisms, such as those controlling central metabolic operation. Toolbox 'NearOED' available with source code under GPL on the Machine Learning Open Source Software Web site (mloss.org).

Complex Values in Different Cultures: Some Research Results of Psycholinguistic Experiments with Russian and Swedish Students

ERIC Educational Resources Information Center

Shabes, Vladimir; Troshchenkova, Ekaterina; Potapova, Tamara; Ivarsson, Lena; Damber, Ulla; Bostedt, Goran

2012-01-01

In the article on the basis of the psycholinguistic experimental data obtained in 2009-2010 from Russian and Swedish students, we consider internal features of several complex values ("Harmony", "Freedom", "Democracy", "Tolerance" and "Patriotism") and analyze their external systemic organization,…

Music in film and animation: experimental semiotics applied to visual, sound and musical structures

NASA Astrophysics Data System (ADS)

Kendall, Roger A.

2010-02-01

The relationship of music to film has only recently received the attention of experimental psychologists and quantificational musicologists. This paper outlines theory, semiotical analysis, and experimental results using relations among variables of temporally organized visuals and music. 1. A comparison and contrast is developed among the ideas in semiotics and experimental research, including historical and recent developments. 2. Musicological Exploration: The resulting multidimensional structures of associative meanings, iconic meanings, and embodied meanings are applied to the analysis and interpretation of a range of film with music. 3. Experimental Verification: A series of experiments testing the perceptual fit of musical and visual patterns layered together in animations determined goodness of fit between all pattern combinations, results of which confirmed aspects of the theory. However, exceptions were found when the complexity of the stratified stimuli resulted in cognitive overload.

Comparison of distortions of complex aluminium sections formed in single-step and incremental roll bending

NASA Astrophysics Data System (ADS)

Farstad, Jan Magnus Granheim; Netland, Øyvind; Welo, Torgeir

2017-10-01

This paper presents the results from a second series of experiments made to study local plastic deformations of a complex, hollow aluminium extrusion formed in roll bending. The first experimental series utilizing a single step roll bending sequence has been presented at the ESAFORM 2016 conference by Farstad et. al. In this recent experimental series, the same aluminium extrusion was formed in incremental steps. The objective was to investigate local distortions of the deformed cross section as a result of different number of steps employed to arrive at the final global shape of the extrusion. Moreover, the results between the two experimental series are compared, focusing on identifying differences in both the desired and the undesired deformations taking place as a result of bending and contact stresses. The profiles formed through multiple passes had less undesirable local distortions of the cross-section than the profiles that were formed in a single pass. However, the springback effect was more pronounced, meaning that the released radii of the profiles were higher.

VQSEC Home Page

Science.gov Websites

Complex Water Impact Visitor Information Validation and Qualification Sciences Experimental Complex Our the problem space. The Validation and Qualification Sciences Experimental Complex (VQSEC) at Sandia

Synthesis, structural and biochemical activity studies of a new hexadentate Schiff base ligand and its Cu(II), Ni(II), and Co(II) complexes

NASA Astrophysics Data System (ADS)

Ekmekcioglu, Pinar; Karabocek, Nevin; Karabocek, Serdar; Emirik, Mustafa

2015-11-01

A new Schiff base ligand (H2L) and its metal complexes have been prepared and characterized by elemental analysis, magnetic moment and spectral studies. The comparative in-vitro antimicrobial activities against various pathogens with reference to known antibiotics activity under the standard control of different concentrations revealed that the metal complexes (6-8) showed enhanced antimicrobial activities in general as compared to free ligand. As an exception, the free ligand showed better activity against Trichoderma. The antifungal activity experiments were performed in triplicate. The order of biochemical activity for metal complexes were observed as in the following. CuL > CoL > NiL, which is exactly same as the order of stability constants of these complexes. Additionally, we performed DFT and TD-DFT calculation for free ligand and Cu(II) complex to support the experimental data. The geometries of the Cu(II) complex have been optimized using the B3LYP level of theory. The theoretical calculations confirm that the copper (II) center exhibits a distorted square pyramidal geometry which is favored by experimental results.

Theoretical and experimental aspects of chaos control by time-delayed feedback.

PubMed

Just, Wolfram; Benner, Hartmut; Reibold, Ekkehard

2003-03-01

We review recent developments for the control of chaos by time-delayed feedback methods. While such methods are easily applied even in quite complex experimental context the theoretical analysis yields infinite-dimensional differential-difference systems which are hard to tackle. The essential ideas for a general theoretical approach are sketched and the results are compared to electronic circuits and to high power ferromagnetic resonance experiments. Our results show that the control performance can be understood on the basis of experimentally accessible quantities without resort to any model for the internal dynamics.

Exploiting Complexity Information for Brain Activation Detection

PubMed Central

Zhang, Yan; Liang, Jiali; Lin, Qiang; Hu, Zhenghui

2016-01-01

We present a complexity-based approach for the analysis of fMRI time series, in which sample entropy (SampEn) is introduced as a quantification of the voxel complexity. Under this hypothesis the voxel complexity could be modulated in pertinent cognitive tasks, and it changes through experimental paradigms. We calculate the complexity of sequential fMRI data for each voxel in two distinct experimental paradigms and use a nonparametric statistical strategy, the Wilcoxon signed rank test, to evaluate the difference in complexity between them. The results are compared with the well known general linear model based Statistical Parametric Mapping package (SPM12), where a decided difference has been observed. This is because SampEn method detects brain complexity changes in two experiments of different conditions and the data-driven method SampEn evaluates just the complexity of specific sequential fMRI data. Also, the larger and smaller SampEn values correspond to different meanings, and the neutral-blank design produces higher predictability than threat-neutral. Complexity information can be considered as a complementary method to the existing fMRI analysis strategies, and it may help improving the understanding of human brain functions from a different perspective. PMID:27045838

On the modelling of complex kinematic hardening and nonquadratic anisotropic yield criteria at finite strains: application to sheet metal forming

NASA Astrophysics Data System (ADS)

Grilo, Tiago J.; Vladimirov, Ivaylo N.; Valente, Robertt A. F.; Reese, Stefanie

2016-06-01

In the present paper, a finite strain model for complex combined isotropic-kinematic hardening is presented. It accounts for finite elastic and finite plastic strains and is suitable for any anisotropic yield criterion. In order to model complex cyclic hardening phenomena, the kinematic hardening is described by several back stress components. To that end, a new procedure is proposed in which several multiplicative decompositions of the plastic part of the deformation gradient are considered. The formulation incorporates a completely general format of the yield function, which means that any yield function can by employed by following a procedure that ensures the principle of material frame indifference. The constitutive equations are derived in a thermodynamically consistent way and numerically integrated by means of a backward-Euler algorithm based on the exponential map. The performance of the constitutive model is assessed via numerical simulations of industry-relevant sheet metal forming processes (U-channel forming and draw/re-draw of a panel benchmarks), the results of which are compared to experimental data. The comparison between numerical and experimental results shows that the use of multiple back stress components is very advantageous in the description of springback. This holds in particular if one carries out a comparison with the results of using only one component. Moreover, the numerically obtained results are in excellent agreement with the experimental data.

Quantum chemical investigation of levofloxacin-boron complexes: A computational approach

NASA Astrophysics Data System (ADS)

Sayin, Koray; Karakaş, Duran

2018-04-01

Quantum chemical calculations are performed over some boron complexes with levofloxacin. Boron complex with fluorine atoms are optimized at three different methods (HF, B3LYP and M062X) with 6-31 + G(d) basis set. The best level is determined as M062X/6-31 + G(d) by comparison of experimental and calculated results of complex (1). The other complexes are optimized by using the best level. Structural properties, IR and NMR spectrum are examined in detail. Biological activities of mentioned complexes are investigated by some quantum chemical descriptors and molecular docking analyses. As a result, biological activities of complex (2) and (4) are close to each other and higher than those of other complexes. Additionally, NLO properties of mentioned complexes are investigated by some quantum chemical parameters. It is found that complex (3) is the best candidate for NLO applications.

Interaction between transition metals and phenylalanine: a combined experimental and computational study.

PubMed

Elius Hossain, Md; Mahmudul Hasan, Md; Halim, M E; Ehsan, M Q; Halim, Mohammad A

2015-03-05

Some transition metal complexes of phenylalanine of general formula [M(C9H10NO2)2]; where M=Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) are prepared in aqueous medium and characterized by spectroscopic, thermo-gravimetric (TG) and magnetic susceptibility analysis. Density functional theory (DFT) has been employed calculating the equilibrium geometries and vibrational frequencies of those complexes at B3LYP level of theory using 6-31G(d) and SDD basis sets. In addition, frontier molecular orbital and time-dependent density functional theory (TD-DFT) calculations are performed with CAM-B3LYP/6-31+G(d,p) and B3LYP/SDD level of theories. Thermo-gravimetric analysis confirms the composition of the complexes by comparing the experimental and calculated data for C, H, N and metals. Experimental and computed IR results predict a significant change in vibrational frequencies of metal-phenylalanine complexes compared to free ligand. DFT calculation confirms that Mn, Co, Ni and Cu complexes form square planar structure whereas Zn adopts distorted tetrahedral geometry. The metal-oxygen bonds in the optimized geometry of all complexes are shorter compared to the metal-nitrogen bonds which is consistent with a previous study. Cation-binding energy, enthalpy and Gibbs free energy indicates that these complexes are thermodynamically stable. UV-vis and TD-DFT studies reveal that these complexes demonstrate representative metal-to-ligand charge transfer (MLCT) and d-d transitions bands. TG analysis and IR spectra of the metal complexes strongly support the absence of water in crystallization. Magnetic susceptibility data of the complexes exhibits that all except Zn(II) complex are high spin paramagnetic. Copyright © 2014 Elsevier B.V. All rights reserved.

Temperature and heat flux datasets of a complex object in a fire plume for the validation of fire and thermal response codes.

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

Jernigan, Dann A.; Blanchat, Thomas K.

It is necessary to improve understanding and develop temporally- and spatially-resolved integral scale validation data of the heat flux incident to a complex object in addition to measuring the thermal response of said object located within the fire plume for the validation of the SIERRA/FUEGO/SYRINX fire and SIERRA/CALORE codes. To meet this objective, a complex calorimeter with sufficient instrumentation to allow validation of the coupling between FUEGO/SYRINX/CALORE has been designed, fabricated, and tested in the Fire Laboratory for Accreditation of Models and Experiments (FLAME) facility. Validation experiments are specifically designed for direct comparison with the computational predictions. Making meaningful comparisonmore » between the computational and experimental results requires careful characterization and control of the experimental features or parameters used as inputs into the computational model. Validation experiments must be designed to capture the essential physical phenomena, including all relevant initial and boundary conditions. This report presents the data validation steps and processes, the results of the penlight radiant heat experiments (for the purpose of validating the CALORE heat transfer modeling of the complex calorimeter), and the results of the fire tests in FLAME.« less

Network complexity and synchronous behavior--an experimental approach.

PubMed

Neefs, P J; Steur, E; Nijmeijer, H

2010-06-01

We discuss synchronization in networks of Hindmarsh-Rose neurons that are interconnected via gap junctions, also known as electrical synapses. We present theoretical results for interactions without time-delay. These results are supported by experiments with a setup consisting of sixteen electronic equivalents of the Hindmarsh-Rose neuron. We show experimental results of networks where time-delay on the interaction is taken into account. We discuss in particular the influence of the network topology on the synchronization.

The 2.5 bit/detected photon demonstration program: Phase 2 and 3 experimental results

NASA Technical Reports Server (NTRS)

Katz, J.

1982-01-01

The experimental program for laboratory demonstration of and energy efficient optical communication channel operating at a rate of 2.5 bits/detected photon is described. Results of the uncoded PPM channel performance are presented. It is indicated that the throughput efficiency can be achieved not only with a Reed-Solomon code as originally predicted, but with a less complex code as well.

High field hyperpolarization-EXSY experiment for fast determination of dissociation rates in SABRE complexes

NASA Astrophysics Data System (ADS)

Hermkens, Niels K. J.; Feiters, Martin C.; Rutjes, Floris P. J. T.; Wijmenga, Sybren S.; Tessari, Marco

2017-03-01

SABRE (Signal Amplification By Reversible Exchange) is a nuclear spin hyperpolarization technique based on the reversible concurrent binding of small molecules and para-hydrogen (p-H2) to an iridium metal complex in solution. At low magnetic field, spontaneous conversion of p-H2 spin order to enhanced longitudinal magnetization of the nuclear spins of the other ligands occurs. Subsequent complex dissociation results in hyperpolarized substrate molecules in solution. The lifetime of this complex plays a crucial role in attained SABRE NMR signal enhancements. Depending on the ligands, vastly different dissociation rates have been previously measured using EXSY or selective inversion experiments. However, both these approaches are generally time-consuming due to the long recycle delays (up to 2 min) necessary to reach thermal equilibrium for the nuclear spins of interest. In the cases of dilute solutions, signal averaging aggravates the problem, further extending the experimental time. Here, a new approach is proposed based on coherent hyperpolarization transfer to substrate protons in asymmetric complexes at high magnetic field. We have previously shown that such asymmetric complexes are important for application of SABRE to dilute substrates. Our results demonstrate that a series of high sensitivity EXSY spectra can be collected in a short experimental time thanks to the NMR signal enhancement and much shorter recycle delay.

On Patarin's Attack against the lIC Scheme

NASA Astrophysics Data System (ADS)

Ogura, Naoki; Uchiyama, Shigenori

In 2007, Ding et al. proposed an attractive scheme, which is called the l-Invertible Cycles (lIC) scheme. lIC is one of the most efficient multivariate public-key cryptosystems (MPKC); these schemes would be suitable for using under limited computational resources. In 2008, an efficient attack against lIC using Gröbner basis algorithms was proposed by Fouque et al. However, they only estimated the complexity of their attack based on their experimental results. On the other hand, Patarin had proposed an efficient attack against some multivariate public-key cryptosystems. We call this attack Patarin's attack. The complexity of Patarin's attack can be estimated by finding relations corresponding to each scheme. In this paper, we propose an another practical attack against the lIC encryption/signature scheme. We estimate the complexity of our attack (not experimentally) by adapting Patarin's attack. The attack can be also applied to the lIC- scheme. Moreover, we show some experimental results of a practical attack against the lIC/lIC- schemes. This is the first implementation of both our proposed attack and an attack based on Gröbner basis algorithm for the even case, that is, a parameter l is even.

Probing dynamic behavior of electric fields and band diagrams in complex semiconductor heterostructures

NASA Astrophysics Data System (ADS)

Turkulets, Yury; Shalish, Ilan

2018-01-01

Modern bandgap engineered electronic devices are typically made of multi-semiconductor multi-layer heterostructures that pose a major challenge to silicon-era characterization methods. As a result, contemporary bandgap engineering relies mostly on simulated band structures that are hardly ever verified experimentally. Here, we present a method that experimentally evaluates bandgap, band offsets, and electric fields, in complex multi-semiconductor layered structures, and it does so simultaneously in all the layers. The method uses a modest optical photocurrent spectroscopy setup at ambient conditions. The results are analyzed using a simple model for electro-absorption. As an example, we apply the method to a typical GaN high electron mobility transistor structure. Measurements under various external electric fields allow us to experimentally construct band diagrams, not only at equilibrium but also under any other working conditions of the device. The electric fields are then used to obtain the charge carrier density and mobility in the quantum well as a function of the gate voltage over the entire range of operating conditions of the device. The principles exemplified here may serve as guidelines for the development of methods for simultaneous characterization of all the layers in complex, multi-semiconductor structures.

Soap film vibration: origin of the dissipation.

PubMed

Acharige, Sébastien Kosgodagan; Elias, Florence; Derec, Caroline

2014-11-07

We investigate the complex dispersion relationship of a transverse antisymmetric wave on a horizontal soap film. Experimentally, the complex wave number k at a fixed forcing frequency is determined by measuring the vibrating amplitude of the soap film: the wavelength (linked to the real part of k) is determined by the spatial variation of the amplitude; the decay length (linked to the imaginary part of k) is determined by analyzing the resonance curves of the vibrating wave as a function of frequency. Theoretically, we compute the complex dispersion relationship taking into account the physical properties of the bulk liquid and gas phase, and of the gas-liquid interfaces. The comparison between the computation (developed to the leading order under our experimental conditions) and the experimental results confirms that the phase velocity is fixed by the interplay between surface tension, and liquid and air inertia, as reported in previous studies. Moreover, we show that the attenuation of the transverse antisymmetric wave originates from the viscous dissipation in the gas phase surrounding the liquid film. This result is an important step in understanding the propagation of an acoustic wave in liquid foam, using a bottom-up approach.

Subband Image Coding with Jointly Optimized Quantizers

NASA Technical Reports Server (NTRS)

Kossentini, Faouzi; Chung, Wilson C.; Smith Mark J. T.

1995-01-01

An iterative design algorithm for the joint design of complexity- and entropy-constrained subband quantizers and associated entropy coders is proposed. Unlike conventional subband design algorithms, the proposed algorithm does not require the use of various bit allocation algorithms. Multistage residual quantizers are employed here because they provide greater control of the complexity-performance tradeoffs, and also because they allow efficient and effective high-order statistical modeling. The resulting subband coder exploits statistical dependencies within subbands, across subbands, and across stages, mainly through complexity-constrained high-order entropy coding. Experimental results demonstrate that the complexity-rate-distortion performance of the new subband coder is exceptional.

Label-Free Pyrophosphate Recognition with Functionalized Asymmetric Nanopores.

PubMed

Ali, Mubarak; Ahmed, Ishtiaq; Ramirez, Patricio; Nasir, Saima; Niemeyer, Christof M; Mafe, Salvador; Ensinger, Wolfgang

2016-04-01

The label-free detection of pyrophosphate (PPi) anions with a nanofluidic sensing device based on asymmetric nanopores is demonstrated. The pore surface is functionalized with zinc complexes based on two di(2-picolyl)amine [bis(DPA)] moieties using carbodiimide coupling chemistry. The complexation of zinc (Zn(2+) ) ion is achieved by exposing the modified pore to a solution of zinc chloride to form bis(Zn(2+) -DPA) complexes. The chemical functionalization is demonstrated by recording the changes in the observed current-voltage (I-V) curves before and after pore modification. The bis(Zn(2+) -DPA) complexes on the pore walls serve as recognition sites for pyrophosphate anion. The experimental results show that the proposed nanofluidic sensor has the ability to sense picomolar concentrations of PPi anion in the surrounding environment. On the contrary, it does not respond to other phosphate anions, including monohydrogen phosphate, dihydrogen phosphate, adenosine monophosphate, adenosine diphosphate, and adenosine triphosphate. The experimental results are described theoretically by using a model based on the Poisson-Nernst-Planck equations. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Out-of-plane buckling of pantographic fabrics in displacement-controlled shear tests: experimental results and model validation

NASA Astrophysics Data System (ADS)

Barchiesi, Emilio; Ganzosch, Gregor; Liebold, Christian; Placidi, Luca; Grygoruk, Roman; Müller, Wolfgang H.

2018-01-01

Due to the latest advancements in 3D printing technology and rapid prototyping techniques, the production of materials with complex geometries has become more affordable than ever. Pantographic structures, because of their attractive features, both in dynamics and statics and both in elastic and inelastic deformation regimes, deserve to be thoroughly investigated with experimental and theoretical tools. Herein, experimental results relative to displacement-controlled large deformation shear loading tests of pantographic structures are reported. In particular, five differently sized samples are analyzed up to first rupture. Results show that the deformation behavior is strongly nonlinear, and the structures are capable of undergoing large elastic deformations without reaching complete failure. Finally, a cutting edge model is validated by means of these experimental results.

Synthesis, characterization, and binding assessment with human serum albumin of three bipyridine lanthanide(III) complexes.

PubMed

Aramesh-Boroujeni, Zahra; Bordbar, Abdol-Khalegh; Khorasani-Motlagh, Mozhgan; Sattarinezhad, Elham; Fani, Najme; Noroozifar, Meissam

2018-05-18

In this work, the terbium(III), dysprosium(III), and ytterbium(III) complexes containing 2, 2'-bipyridine (bpy) ligand have been synthesized and characterized using CHN elemental analysis, FT-IR, UV-Vis and 1 H-NMR techniques and their binding behavior with human serum albumin (HSA) was studied by UV-Vis, fluorescence and molecular docking examinations. The experimental data indicated that all three lanthanide complexes have high binding affinity to HSA with effective quenching of HSA fluorescence via static mechanism. The binding parameters, the type of interaction, the value of resonance energy transfer, and the binding distance between complexes and HSA were estimated from the analysis of fluorescence measurements and Förster theory. The thermodynamic parameters suggested that van der Waals interactions and hydrogen bonds play an important role in the binding mechanism. While, the energy transfer from HSA molecules to all these complexes occurs with high probability, the order of binding constants (BpyTb > BpyDy > BpyYb) represents the importance of radius of Ln 3+ ion in the complex-HSA interaction. The results of molecular docking calculation and competitive experiments assessed site 3 of HSA, located in subdomain IB, as the most probable binding site for these ligands and also indicated the microenvironment residues around the bound mentioned complexes. The computational results kept in good agreement with experimental data.

Predicting protein interactions by Brownian dynamics simulations.

PubMed

Meng, Xuan-Yu; Xu, Yu; Zhang, Hong-Xing; Mezei, Mihaly; Cui, Meng

2012-01-01

We present a newly adapted Brownian-Dynamics (BD)-based protein docking method for predicting native protein complexes. The approach includes global BD conformational sampling, compact complex selection, and local energy minimization. In order to reduce the computational costs for energy evaluations, a shell-based grid force field was developed to represent the receptor protein and solvation effects. The performance of this BD protein docking approach has been evaluated on a test set of 24 crystal protein complexes. Reproduction of experimental structures in the test set indicates the adequate conformational sampling and accurate scoring of this BD protein docking approach. Furthermore, we have developed an approach to account for the flexibility of proteins, which has been successfully applied to reproduce the experimental complex structure from the structure of two unbounded proteins. These results indicate that this adapted BD protein docking approach can be useful for the prediction of protein-protein interactions.

Community detection in complex networks by using membrane algorithm

NASA Astrophysics Data System (ADS)

Liu, Chuang; Fan, Linan; Liu, Zhou; Dai, Xiang; Xu, Jiamei; Chang, Baoren

Community detection in complex networks is a key problem of network analysis. In this paper, a new membrane algorithm is proposed to solve the community detection in complex networks. The proposed algorithm is based on membrane systems, which consists of objects, reaction rules, and a membrane structure. Each object represents a candidate partition of a complex network, and the quality of objects is evaluated according to network modularity. The reaction rules include evolutionary rules and communication rules. Evolutionary rules are responsible for improving the quality of objects, which employ the differential evolutionary algorithm to evolve objects. Communication rules implement the information exchanged among membranes. Finally, the proposed algorithm is evaluated on synthetic, real-world networks with real partitions known and the large-scaled networks with real partitions unknown. The experimental results indicate the superior performance of the proposed algorithm in comparison with other experimental algorithms.

Matrix-isolation and computational study of the HXeY⋯H2O complexes (Y = Cl, Br, and I).

PubMed

Tsuge, Masashi; Berski, Sławomir; Räsänen, Markku; Latajka, Zdzisław; Khriachtchev, Leonid

2014-01-28

The HXeY⋯H2O complexes (Y = Cl, Br, and I) are studied theoretically and experimentally. The calculations at the CCSD(T)/def2-TZVPPD level of theory predict two stable structures for Y = Cl and Br and one structure for Y = I, with interaction energies up to about -7 kcal mol(-1). In the experiments, we have identified several infrared absorption bands originating from the H-Xe stretching mode of these complexes in a xenon matrix. The monomer-to-complex frequency shifts of this mode are up to +82 cm(-1) (Y = Cl), +101 cm(-1) (Y = Br), and +138 cm(-1) (Y = I), i.e., the shift is smaller for more strongly bound molecules. Based on the agreement of the experimental and theoretical results, the observed bands are assigned to the most stable planar structure with an O-H⋯Y-Xe hydrogen bond.

Optimization of an angle-beam ultrasonic approach for characterization of impact damage in composites

NASA Astrophysics Data System (ADS)

Henry, Christine; Kramb, Victoria; Welter, John T.; Wertz, John N.; Lindgren, Eric A.; Aldrin, John C.; Zainey, David

2018-04-01

Advances in NDE method development are greatly improved through model-guided experimentation. In the case of ultrasonic inspections, models which provide insight into complex mode conversion processes and sound propagation paths are essential for understanding the experimental data and inverting the experimental data into relevant information. However, models must also be verified using experimental data obtained under well-documented and understood conditions. Ideally, researchers would utilize the model simulations and experimental approach to efficiently converge on the optimal solution. However, variability in experimental parameters introduce extraneous signals that are difficult to differentiate from the anticipated response. This paper discusses the results of an ultrasonic experiment designed to evaluate the effect of controllable variables on the anticipated signal, and the effect of unaccounted for experimental variables on the uncertainty in those results. Controlled experimental parameters include the transducer frequency, incidence beam angle and focal depth.

Experimental phase synchronization detection in non-phase coherent chaotic systems by using the discrete complex wavelet approach

NASA Astrophysics Data System (ADS)

Ferreira, Maria Teodora; Follmann, Rosangela; Domingues, Margarete O.; Macau, Elbert E. N.; Kiss, István Z.

2017-08-01

Phase synchronization may emerge from mutually interacting non-linear oscillators, even under weak coupling, when phase differences are bounded, while amplitudes remain uncorrelated. However, the detection of this phenomenon can be a challenging problem to tackle. In this work, we apply the Discrete Complex Wavelet Approach (DCWA) for phase assignment, considering signals from coupled chaotic systems and experimental data. The DCWA is based on the Dual-Tree Complex Wavelet Transform (DT-CWT), which is a discrete transformation. Due to its multi-scale properties in the context of phase characterization, it is possible to obtain very good results from scalar time series, even with non-phase-coherent chaotic systems without state space reconstruction or pre-processing. The method correctly predicts the phase synchronization for a chemical experiment with three locally coupled, non-phase-coherent chaotic processes. The impact of different time-scales is demonstrated on the synchronization process that outlines the advantages of DCWA for analysis of experimental data.

Anti-inflammatory drugs interacting with Zn (II) metal ion based on thiocyanate and azide ligands: synthesis, spectroscopic studies, DFT calculations and antibacterial assays.

PubMed

Chiniforoshan, Hossein; Tabrizi, Leila; Hadizade, Morteza; Sabzalian, Mohammad R; Chermahini, Alireza Najafi; Rezapour, Mehdi

2014-07-15

Zinc (II) complexes with non-steroidal anti-inflammatory drugs (NSAIDs) naproxen (nap) and ibuprofen (ibu) were synthesized in the presence of nitrogen donor ligands (thiocyanate or azide). The complexes were characterized by elemental analysis, FT-IR, (1)H NMR and UV-Vis spectroscopes. The binding modes of the ligands in complexes were established by means of molecular modeling of the complexes, and calculation of their IR, NMR and absorption spectra at DFT (TDDFT)/B3LYP level were studied. The experimental and calculated data verified monodentate binding through the carboxylic oxygen atoms of anti-inflammatory drugs in the zinc complexes. The calculated (1)H, FT-IR and UV-Vis data are in better agreement with the experimental results, and confirm the predicted tetrahedral structures for the Zn (II) complexes. In addition to DFT calculations of complexes, natural bond orbital (NBO) was performed at B3LYP/6-31+G(d,p) level of theory. Biological studies showed the antibacterial activity of zinc complexes against Gram-positive and Gram-negative bacterial strains. Copyright © 2014 Elsevier B.V. All rights reserved.

Real-time generation of the Wigner distribution of complex functions using phase conjugation in photorefractive materials.

PubMed

Sun, P C; Fainman, Y

1990-09-01

An optical processor for real-time generation of the Wigner distribution of complex amplitude functions is introduced. The phase conjugation of the input signal is accomplished by a highly efficient self-pumped phase conjugator based on a 45 degrees -cut barium titanate photorefractive crystal. Experimental results on the real-time generation of Wigner distribution slices for complex amplitude two-dimensional optical functions are presented and discussed.

Experimental and Theoretical Study on Supramolecular Ionic Liquid (IL)-Asphaltene Complex Interactions and Their Effects on the Flow Properties of Heavy Crude Oils.

PubMed

Hernández-Bravo, R; Miranda, A D; Martínez-Magadán, J-M; Domínguez, J M

2018-04-19

A combined study for understanding the molecular interactions of asphaltenes with molecular species such as ionic liquids (ILs) comprised experimental measurements and computational numerical simulation calculations, using density-functional theory (DFT) with dispersion corrections, molecular dynamics (MD) calculations, and experimental rheological characterization of the heavy crude oils (HCOs), before and after doping with ILs, respectively. The main results show that ILs influence the asphaltenic dimer association by forming supramolecular complexes that modify the properties of crude oils such as viscosity and interfacial tension. The IL-cation and asphaltene-π ligand molecular interactions seem to dominate the interactions between ionic liquids and asphaltenes, where ILs' high aromaticity index induces a strong interaction with the aromatic hard core of asphaltenes.

Experimental and modeling study of the uranium (VI) sorption on goethite.

PubMed

Missana, Tiziana; García-Gutiérrez, Miguel; Maffiotte, Cesar

2003-04-15

Acicular goethite was synthesized in the laboratory and its main physicochemical properties (composition, microstructure, surface area, and surface charge) were analyzed as a previous step to sorption experiments. The stability of the oxide, under the conditions used in sorption studies, was also investigated. The sorption of U(VI) onto goethite was studied under O(2)- and CO(2)-free atmosphere and in a wide range of experimental conditions (pH, ionic strength, radionuclide, and solid concentration), in order to assess the validity of different surface complexation models available for the interpretation of sorption data. Three different models were used to fit the experimental data. The first two models were based on the diffuse double layer concept. The first one (Model 1) considered two different monodentate complexes with the goethite surface and the second (Model 2) a single binuclear bidentate complex. A nonelectrostatic (NE) approach was used as a third model and, in that case, the same species considered in Model 1 were used. The results showed that all the models are able to describe the sorption behavior fairly well as a function of pH, electrolyte concentration, and U(VI) concentration. However, Model 2 fails in the description of the uranium sorption behavior as a function of the sorbent concentration. This demonstrates the importance of checking the validity of any surface complexation model under the widest possible range of experimental conditions.

Flow induction by pressure forces

NASA Technical Reports Server (NTRS)

Garris, C. A.; Toh, K. H.; Amin, S.

1992-01-01

A dual experimental/computational approach to the fluid mechanics of complex interactions that take place in a rotary-jet ejector is presented. The long-range goal is to perform both detailed flow mapping and finite element computational analysis. The described work represents an initial finding on the experimental mapping program. Test results on the hubless rotary-jet are discussed.

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

NASA Astrophysics Data System (ADS)

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.

On the measurement of magnetic viscosity

NASA Astrophysics Data System (ADS)

Serletis, C.; Efthimiadis, K. G.

2012-08-01

This work is an investigation of the experimental method used for measuring the magnetic viscosity in a hard ferromagnetic material, i.e. the recording of the magnetization under constant applied field and temperature, after the material has been magnetically saturated. It investigates how the experimental results are affected by the initial conditions of the method (saturation field, field change rate and field oscillation prior to its stabilization), and by minor variations of field and temperature during the recording. Based on the arising conclusions and the use of a more complex fitting function of measurements, the accuracy and repeatability of experimental results is improved.

Active vibration control with model correction on a flexible laboratory grid structure

NASA Technical Reports Server (NTRS)

Schamel, George C., II; Haftka, Raphael T.

1991-01-01

This paper presents experimental and computational comparisons of three active damping control laws applied to a complex laboratory structure. Two reduced structural models were used with one model being corrected on the basis of measured mode shapes and frequencies. Three control laws were investigated, a time-invariant linear quadratic regulator with state estimation and two direct rate feedback control laws. Experimental results for all designs were obtained with digital implementation. It was found that model correction improved the agreement between analytical and experimental results. The best agreement was obtained with the simplest direct rate feedback control.

In-situ sensory technique for in-service quality monitoring: measurement of the complex Young's modulus of polymers

NASA Astrophysics Data System (ADS)

Zhou, Shunhua; Liang, Chen; Rogers, Craig A.; Sun, Fanping P.; Vick, L.

1993-07-01

Applications of polymeric adhesives in joining different materials have necessitated quantitative health inspection of adhesive joints (coverage, state of cure, adhesive strength, location of voids, etc.). A new in-situ sensory method has been proposed in this paper to inspect the amount and distribution of the critical constituents of polymers and to measure the characteristic parameters (complex Young's modulus and damping). In this technique, ferromagnetic particles have been embedded in a polymeric matrix, similar to a particle- reinforced composite. The dynamic signatures extracted from the tests as a result of magnetic excitation of the embedded ferromagnetic particles are used to evaluate the complex Young's modulus of the host polymers. Moreover, the amplitude of the frequency response is utilized to identify the amount and distribution of embedded particles in polymeric materials or adhesive joints. The results predicted from the theoretical model agree well with the experimental results. The theoretical analyses and the experimental work conducted have demonstrated the utility of the sensory technique presented for in-service health interrogation.

Using "Basic Principles" to Understand Complex Science: Nicotine Smoke Chemistry and Literature Analogies

ERIC Educational Resources Information Center

Seeman, Jeffrey I.

2005-01-01

The chemical and physical properties of nicotine and its carboxylic acid salts found in tobacco provided as an interesting example to understand basic principles of complex science. The result showed that the experimental data used were inconsistent to the conclusion made, and the transfer of nicotine smoke from tobacco to smoke cannot be…

Analysis of the French system for persons in complex situation in regard of the implementation of a public policy aiming to integrate health and social services

PubMed Central

Somme, Dominique; de Stampa, Matthieu; Périsset, Catherine; Dupont, Olivier; Ankri, Joël; Saint-Jean, Olivier

2009-01-01

Introduction The French Alzheimer plan, states that one of its principle orientations is the implementation of ‘Homes for Integration and Autonomy for Alzheimer patients’. Alzheimer disease is taken as a model to implement integration for all persons in complex situation (handicap…). Method Seventeen experimental sites were selected in January 2009 for the first two years. They were selected by policy-makers taking into account the readiness of the local policy-makers to implement the program, the diversity of sizes of sites, the diversity of the experimentation leaders' organizational link (public administrations, not for profit organizations, private organizations) and the diversity of societal structure (rural, urban and mega-urban). The experimental sites were analyzed considering six components of integration: coordination boards, unique point of access, case-management, standardized assessment tool, individualized services plan and information system. A complete and computerized tool was specifically developed for the organizational diagnosis. Results During the session, results will be exposed. These results will give a contrasted image of the French system for persons in complex situation. The tool will be also exposed and the receptivity will be discussed. Conclusion The French Alzheimer plan gives a unique opportunity to have a portrait of the French system in regard of integration challenges.

The guanidine and maleic acid (1:1) complex. The additional theoretical and experimental studies.

PubMed

Drozd, Marek; Dudzic, Damian

2012-04-01

On the basis of experimental literature data the theoretical studies for guanidinium and maleic acid complex with using DFT method are performed. In these studies the experimental X-ray data for two different forms of investigated crystal were used. During the geometry optimization process one equilibrium structure was found, only. According to this result the infrared spectrum for one theoretical molecule was calculated. On the basis of potential energy distribution (PED) analysis the clear-cut assignments of observed bands were performed. For the calculated molecule with energy minimum the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were obtained and graphically illustrated. The energy difference (GAP) between HOMO and LUMO was analyzed. Additionally, the nonlinear properties of this molecule were calculated. The α and β (first and second order) hyperpolarizability values are obtained. On the basis of these results the title crystal was classified as new second order NLO generator. Copyright © 2011 Elsevier B.V. All rights reserved.

Feature Selection and Effective Classifiers.

ERIC Educational Resources Information Center

Deogun, Jitender S.; Choubey, Suresh K.; Raghavan, Vijay V.; Sever, Hayri

1998-01-01

Develops and analyzes four algorithms for feature selection in the context of rough set methodology. Experimental results confirm the expected relationship between the time complexity of these algorithms and the classification accuracy of the resulting upper classifiers. When compared, results of upper classifiers perform better than lower…

Differential die-away instrument: Report on comparison of fuel assembly experiments and simulations

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

Goodsell, Alison Victoria; Henzl, Vladimir; Swinhoe, Martyn Thomas

2015-01-14

Experimental results of the assay of mock-up (fresh) fuel with the differential die-away (DDA) instrument were compared to the Monte Carlo N-Particle eXtended (MCNPX) simulation results. Most principal experimental observables, the die-away time and the in tegral of the DDA signal in several time domains, have been found in good agreement with the MCNPX simulation results. The remaining discrepancies between the simulation and experimental results are likely due to small differences between the actual experimental setup and the simulated geometry, including uncertainty in the DT neutron generator yield. Within this report we also present a sensitivity study of the DDAmore » instrument which is a complex and sensitive system and demonstrate to what degree it can be impacted by geometry, material composition, and electronics performance.« less

A density-based clustering model for community detection in complex networks

NASA Astrophysics Data System (ADS)

Zhao, Xiang; Li, Yantao; Qu, Zehui

2018-04-01

Network clustering (or graph partitioning) is an important technique for uncovering the underlying community structures in complex networks, which has been widely applied in various fields including astronomy, bioinformatics, sociology, and bibliometric. In this paper, we propose a density-based clustering model for community detection in complex networks (DCCN). The key idea is to find group centers with a higher density than their neighbors and a relatively large integrated-distance from nodes with higher density. The experimental results indicate that our approach is efficient and effective for community detection of complex networks.

Negative cerium anomalies in manganese (hydr)oxide precipitates due to cerium oxidation in the presence of dissolved siderophores

NASA Astrophysics Data System (ADS)

Kraemer, Dennis; Tepe, Nathalie; Pourret, Olivier; Bau, Michael

2017-01-01

We present experimental results on the sorption behavior of rare earth elements and yttrium (REY) on precipitating manganese (hydr)oxide in the presence of the biogenic siderophore desferrioxamine B (DFOB). In marked contrast to inorganic systems, where preferential adsorption of HREY and depletion of LREY is commonly observed in manganese (hydr)oxide precipitates, sorption of REY in presence of the DFOB siderophore leads to HREY-depleted and LREY-enriched patterns in the precipitates. Moreover, our data indicate that surface oxidation of Ce(III) to Ce(IV) during sorption onto manganese (hydr)oxides and the resulting development of a positive Ce anomaly, which are commonly observed in inorganic experiments, are prevented in the presence of DFOB. Instead, Ce(III) is oxidized to Ce(IV) but associated with the dissolved desferrioxamine B which forms complexes with Ce(IV), that are at least twenty orders of magnitude more stable than those with Ce(III) and REY(III). The overall result is the formation of a positive Ce anomaly in the solution and a negative Ce anomaly in the Mn (hydr)oxides. The distribution of the strictly trivalent REY and Eu(III) between the manganese (hydr)oxide phase and the remaining ambient solution mimics the distribution of published stability constants for complexes of REY(III) with DFOB, i.e. the heavy REY form more stable complexes with the ligand and hence are better shielded from sorption than the LREY. Surface complexation modeling corroborates our experimental results. Negative Ce anomalies in Mn precipitates have been described from biogenic Mn oxides. Our results provide experimental evidence for the development of negative Ce anomalies in abiogenic Mn (hydr)oxide precipitates and show that the presence of the widespread siderophore desferrioxamine B during mineral precipitation results in HREY-depleted Mn (hydr)oxides with negative Ce anomalies.

Lifetimes and stabilities of familiar explosives molecular adduct complexes during ion mobility measurements

PubMed Central

McKenzie, Alan; DeBord, John Daniel; Ridgeway, Mark; Park, Melvin; Eiceman, Gary; Fernandez-Lima, Francisco

2015-01-01

Trapped ion mobility spectrometry coupled to mass spectrometry (TIMS-MS) was utilized for the separation and identification of familiar explosives in complex mixtures. For the first time, molecular adduct complex lifetimes, relative stability, binding energies and candidate structures are reported for familiar explosives. Experimental and theoretical results showed that the adduct size and reactivity, complex binding energy and the explosive structure tailors the stability of the molecular adduct complex. TIMS flexibility to adapt the mobility separation as a function of the molecular adduct complex stability (i.e., short or long IMS experiments / low or high IMS resolution) permits targeted measurements of explosives in complex mixtures with higher confidence levels. PMID:26153567

The Modern Design of Experiments for Configuration Aerodynamics: A Case Study

NASA Technical Reports Server (NTRS)

DeLoach, Richard

2006-01-01

The effects of slowly varying and persisting covariate effects on the accuracy and precision of experimental result is reviewed, as is the rationale for run-order randomization as a quality assurance tactic employed in the Modern Design of Experiments (MDOE) to defend against such effects. Considerable analytical complexity is introduced by restrictions on randomization in configuration aerodynamics tests because they involve hard-to-change configuration variables that cannot be randomized conveniently. Tradeoffs are examined between quality and productivity associated with varying degrees of rigor in accounting for such randomization restrictions. Certain characteristics of a configuration aerodynamics test are considered that may justify a relaxed accounting for randomization restrictions to achieve a significant reduction in analytical complexity with a comparably negligible adverse impact on the validity of the experimental results.

High field hyperpolarization-EXSY experiment for fast determination of dissociation rates in SABRE complexes.

PubMed

Hermkens, Niels K J; Feiters, Martin C; Rutjes, Floris P J T; Wijmenga, Sybren S; Tessari, Marco

2017-03-01

SABRE (Signal Amplification By Reversible Exchange) is a nuclear spin hyperpolarization technique based on the reversible concurrent binding of small molecules and para-hydrogen (p-H 2 ) to an iridium metal complex in solution. At low magnetic field, spontaneous conversion of p-H 2 spin order to enhanced longitudinal magnetization of the nuclear spins of the other ligands occurs. Subsequent complex dissociation results in hyperpolarized substrate molecules in solution. The lifetime of this complex plays a crucial role in attained SABRE NMR signal enhancements. Depending on the ligands, vastly different dissociation rates have been previously measured using EXSY or selective inversion experiments. However, both these approaches are generally time-consuming due to the long recycle delays (up to 2min) necessary to reach thermal equilibrium for the nuclear spins of interest. In the cases of dilute solutions, signal averaging aggravates the problem, further extending the experimental time. Here, a new approach is proposed based on coherent hyperpolarization transfer to substrate protons in asymmetric complexes at high magnetic field. We have previously shown that such asymmetric complexes are important for application of SABRE to dilute substrates. Our results demonstrate that a series of high sensitivity EXSY spectra can be collected in a short experimental time thanks to the NMR signal enhancement and much shorter recycle delay. Copyright © 2017 Elsevier Inc. All rights reserved.

High-spin Mn-oxo complexes and their relevance to the oxygen-evolving complex within photosystem II.

PubMed

Gupta, Rupal; Taguchi, Taketo; Lassalle-Kaiser, Benedikt; Bominaar, Emile L; Yano, Junko; Hendrich, Michael P; Borovik, A S

2015-04-28

The structural and electronic properties of a series of manganese complexes with terminal oxido ligands are described. The complexes span three different oxidation states at the manganese center (III-V), have similar molecular structures, and contain intramolecular hydrogen-bonding networks surrounding the Mn-oxo unit. Structural studies using X-ray absorption methods indicated that each complex is mononuclear and that oxidation occurs at the manganese centers, which is also supported by electron paramagnetic resonance (EPR) studies. This gives a high-spin Mn(V)-oxo complex and not a Mn(IV)-oxy radical as the most oxidized species. In addition, the EPR findings demonstrated that the Fermi contact term could experimentally substantiate the oxidation states at the manganese centers and the covalency in the metal-ligand bonding. Oxygen-17-labeled samples were used to determine spin density within the Mn-oxo unit, with the greatest delocalization occurring within the Mn(V)-oxo species (0.45 spins on the oxido ligand). The experimental results coupled with density functional theory studies show a large amount of covalency within the Mn-oxo bonds. Finally, these results are examined within the context of possible mechanisms associated with photosynthetic water oxidation; specifically, the possible identity of the proposed high valent Mn-oxo species that is postulated to form during turnover is discussed.

Determination of full piezoelectric complex parameters using gradient-based optimization algorithm

NASA Astrophysics Data System (ADS)

Kiyono, C. Y.; Pérez, N.; Silva, E. C. N.

2016-02-01

At present, numerical techniques allow the precise simulation of mechanical structures, but the results are limited by the knowledge of the material properties. In the case of piezoelectric ceramics, the full model determination in the linear range involves five elastic, three piezoelectric, and two dielectric complex parameters. A successful solution to obtaining piezoceramic properties consists of comparing the experimental measurement of the impedance curve and the results of a numerical model by using the finite element method (FEM). In the present work, a new systematic optimization method is proposed to adjust the full piezoelectric complex parameters in the FEM model. Once implemented, the method only requires the experimental data (impedance modulus and phase data acquired by an impedometer), material density, geometry, and initial values for the properties. This method combines a FEM routine implemented using an 8-noded axisymmetric element with a gradient-based optimization routine based on the method of moving asymptotes (MMA). The main objective of the optimization procedure is minimizing the quadratic difference between the experimental and numerical electrical conductance and resistance curves (to consider resonance and antiresonance frequencies). To assure the convergence of the optimization procedure, this work proposes restarting the optimization loop whenever the procedure ends in an undesired or an unfeasible solution. Two experimental examples using PZ27 and APC850 samples are presented to test the precision of the method and to check the dependency of the frequency range used, respectively.

Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of manganese (II) complex of picolinate: A combined experimental and computational study

NASA Astrophysics Data System (ADS)

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf; Çoşut, Bünyemin; Zorlu, Yunus; Erkovan, Mustafa; Yerli, Yusuf

2016-02-01

A novel manganese (II) complex with picolinic acid (pyridine 2-carboxylic acid, Hpic), namely, [Mn(pic)2(H2O)2] was prepared and its crystal structure was fully characterized by using single crystal X-ray diffraction. Picolinate (pic) ligands were coordinated to the central manganese(II) ion as bidentate N,O-donors through the nitrogen atoms of pyridine rings and the oxygen atoms of carboxylate groups forming five-membered chelate rings. The spectroscopic characterization of Mn(II) complex was performed by the applications of FT-IR, Raman, UV-vis and EPR techniques. In order to support these studies, density functional theory (DFT) calculations were carried out by using B3LYP level. IR and Raman spectra were simulated at B3LYP level, and obtained results indicated that DFT calculations generally give compatible results to the experimental ones. The electronic structure of the Mn(II) complex was predicted using time dependent DFT (TD-DFT) method with polarizable continuum model (PCM). Molecular stability, hyperconjugative interactions, intramolecular charge transfer (ICT) and bond strength were investigated by applying natural bond orbital (NBO) analysis. Nonlinear optical properties of Mn(II) complex were investigated by the determining of molecular polarizability (α) and hyperpolarizability (β) parameters.

Electrodermal complexity during the Stroop colour word test.

PubMed

Svetlak, Miroslav; Bob, Petr; Cernik, Michal; Kukleta, Miloslav

2010-01-15

Several recent studies suggest that quantitative description of signal complexity using algorithms of nonlinear analysis could uncover new information about the autonomic system that is not reflected using common methods applied to measures of autonomic activity. With this aim we have performed complexity analysis of electrodermal activity (EDA) assessed in 106 healthy university students during rest conditions and non-conflicting and conflicting Stroop task. Complexity analysis applied to EDA was performed using Skinner's algorithm for pointwise correlation dimension (PD2). Results have shown that EDA responses during the Stroop Colour Word test are related to significantly increased or decreased complexity. Particularly significant result is that PD2 has a unique ability to predict to an extent the change in EDA response to stress i.e. that subjects with low initial PD2 tended to respond to experimental stress by its increase and subjects with high initial PD2 values tended to respond by its decrease. This response was not found in EDA measures where increase of the EDA presented predominant response to experimental stress in majority of the subjects. These findings suggest that PD2 is more sensitive to subtle aspects of functionally and spatially distributed modulatory influences of various parts of the brain that are involved in the EDA modulation and provides novel information in comparison to traditional methods.

[The influence of the nutrient supplement for children on the nutrition and health status and intelligence of children of schooling age in the countryside of children of schooling age during 2 years].

PubMed

Zhao, Liyun; Yu, Wentao; Jia, Fengmei; Liu, Aidong; Vi, Guoqin; Song, Yi; Gong, Chenrui; Hua, Liming; Zhang, Jiguo; Zhai, Fengying

2009-11-01

To analyze the effect of complex nutrients on growth and development, intelligence and nutrition state of 6-12 years old children in two continuous years. According to the rural school's similar condition, such as social economical statement, education condition and proportion of students entering schools, 6 rural schools were respectively selected in Xishui County of Hubei Province as the experimental group and control group. In the former, middle and later periods (2004, 2005, 2006 ), growth and development, nutrition state and intelligence were analyzed and compared. The increase of height and weight in experimental group were higher than those of the control group. In 2 years, height in experimental group increased 12.9 cm, while the control group increased 11.5 cm. Weights increased in experimental group were 6.6 kg, while the control group increased 5.2 kg. Girl's bone density in experimental group increased from 0.236 g/cm in 2004 to 0.280 g/cm in 2006. The hemoglobin contents of 4 age group's children in experimental group increased significantly (P < 0.05) . While the anemia prevalence decreased 25 .8% in 2 years, the control group decreased 7.2%. Moreover, other results showed that the complex nutrients also have some effect on the intelligence in experiment group. The complex nutrients supplement could improve the rural school children's growth and development, bone and intelligence.

Prospective power calculations for the Four Lab study of a multigenerational reproductive/developmental toxicity rodent bioassay using a complex mixture of disinfection by-products in the low-response region.

PubMed

Dingus, Cheryl A; Teuschler, Linda K; Rice, Glenn E; Simmons, Jane Ellen; Narotsky, Michael G

2011-10-01

In complex mixture toxicology, there is growing emphasis on testing environmentally representative doses that improve the relevance of results for health risk assessment, but are typically much lower than those used in traditional toxicology studies. Traditional experimental designs with typical sample sizes may have insufficient statistical power to detect effects caused by environmentally relevant doses. Proper study design, with adequate statistical power, is critical to ensuring that experimental results are useful for environmental health risk assessment. Studies with environmentally realistic complex mixtures have practical constraints on sample concentration factor and sample volume as well as the number of animals that can be accommodated. This article describes methodology for calculation of statistical power for non-independent observations for a multigenerational rodent reproductive/developmental bioassay. The use of the methodology is illustrated using the U.S. EPA's Four Lab study in which rodents were exposed to chlorinated water concentrates containing complex mixtures of drinking water disinfection by-products. Possible experimental designs included two single-block designs and a two-block design. Considering the possible study designs and constraints, a design of two blocks of 100 females with a 40:60 ratio of control:treated animals and a significance level of 0.05 yielded maximum prospective power (~90%) to detect pup weight decreases, while providing the most power to detect increased prenatal loss.

Prospective Power Calculations for the Four Lab Study of A Multigenerational Reproductive/Developmental Toxicity Rodent Bioassay Using A Complex Mixture of Disinfection By-Products in the Low-Response Region

PubMed Central

Dingus, Cheryl A.; Teuschler, Linda K.; Rice, Glenn E.; Simmons, Jane Ellen; Narotsky, Michael G.

2011-01-01

In complex mixture toxicology, there is growing emphasis on testing environmentally representative doses that improve the relevance of results for health risk assessment, but are typically much lower than those used in traditional toxicology studies. Traditional experimental designs with typical sample sizes may have insufficient statistical power to detect effects caused by environmentally relevant doses. Proper study design, with adequate statistical power, is critical to ensuring that experimental results are useful for environmental health risk assessment. Studies with environmentally realistic complex mixtures have practical constraints on sample concentration factor and sample volume as well as the number of animals that can be accommodated. This article describes methodology for calculation of statistical power for non-independent observations for a multigenerational rodent reproductive/developmental bioassay. The use of the methodology is illustrated using the U.S. EPA’s Four Lab study in which rodents were exposed to chlorinated water concentrates containing complex mixtures of drinking water disinfection by-products. Possible experimental designs included two single-block designs and a two-block design. Considering the possible study designs and constraints, a design of two blocks of 100 females with a 40:60 ratio of control:treated animals and a significance level of 0.05 yielded maximum prospective power (~90%) to detect pup weight decreases, while providing the most power to detect increased prenatal loss. PMID:22073030

Comparative XAFS studies of some Cobalt complexes of (3-N- phenyl -thiourea-pentanone-2)

NASA Astrophysics Data System (ADS)

soni, Namrata; Parsai, Neetu; Mishra, Ashutosh

2016-10-01

XAFS spectroscopy is a useful method for determining the local structure around a specific atom in disordered systems. XAFS study of some cobalt complexes of (3-N-phenyle- thiourea-pentanon-2) is carried out using the latest XAFS analysis software Demeter with Strawberry Perl. The same study is also carried out theoretically using Mathcad software. It is found that the thiourea has significant influence in the spectra and the results obtained experimentally and theoretically are in agreement. Fourier transform of the experimental and theoretically generated XAFS have been taken to obtain first shell radial distance. The values so obtained are in agreement with each other.

The Complicate Observations and Multi-Parameter Land Information Constructions on Allied Telemetry Experiment (COMPLICATE)

PubMed Central

Tian, Xin; Li, Zengyuan; Chen, Erxue; Liu, Qinhuo; Yan, Guangjian; Wang, Jindi; Niu, Zheng; Zhao, Shaojie; Li, Xin; Pang, Yong; Su, Zhongbo; van der Tol, Christiaan; Liu, Qingwang; Wu, Chaoyang; Xiao, Qing; Yang, Le; Mu, Xihan; Bo, Yanchen; Qu, Yonghua; Zhou, Hongmin; Gao, Shuai; Chai, Linna; Huang, Huaguo; Fan, Wenjie; Li, Shihua; Bai, Junhua; Jiang, Lingmei; Zhou, Ji

2015-01-01

The Complicate Observations and Multi-Parameter Land Information Constructions on Allied Telemetry Experiment (COMPLICATE) comprises a network of remote sensing experiments designed to enhance the dynamic analysis and modeling of remotely sensed information for complex land surfaces. Two types of experimental campaigns were established under the framework of COMPLICATE. The first was designed for continuous and elaborate experiments. The experimental strategy helps enhance our understanding of the radiative and scattering mechanisms of soil and vegetation and modeling of remotely sensed information for complex land surfaces. To validate the methodologies and models for dynamic analyses of remote sensing for complex land surfaces, the second campaign consisted of simultaneous satellite-borne, airborne, and ground-based experiments. During field campaigns, several continuous and intensive observations were obtained. Measurements were undertaken to answer key scientific issues, as follows: 1) Determine the characteristics of spatial heterogeneity and the radiative and scattering mechanisms of remote sensing on complex land surfaces. 2) Determine the mechanisms of spatial and temporal scale extensions for remote sensing on complex land surfaces. 3) Determine synergist inversion mechanisms for soil and vegetation parameters using multi-mode remote sensing on complex land surfaces. Here, we introduce the background, the objectives, the experimental designs, the observations and measurements, and the overall advances of COMPLICATE. As a result of the implementation of COMLICATE and for the next several years, we expect to contribute to quantitative remote sensing science and Earth observation techniques. PMID:26332035

Evolution of surface structure in laser-preheated, perturbed materials

DOE PAGES

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

2017-02-03

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

Subcritical Kelvin-Helmholtz instability in a Hele-Shaw cell.

PubMed

Meignin, L; Gondret, P; Ruyer-Quil, C; Rabaud, M

2003-06-13

We investigate experimentally the subcritical behavior of the Kelvin-Helmholtz instability for a gas-liquid shearing flow in a Hele-Shaw cell. The subcritical curve separating the solutions of a stable plane interface and a fully saturated nonlinear wave train is determined. Experimental results are fitted by a fifth order complex Ginzburg-Landau equation whose linear coefficients are compared to theoretical ones.

Three VO2+ complexes of the pyridoxal-derived Schiff bases: Synthesis, experimental and theoretical characterizations, and catalytic activity in a cyclocondensation reaction

NASA Astrophysics Data System (ADS)

Jafari-Moghaddam, Faezeh; Beyramabadi, S. Ali; Khashi, Maryam; Morsali, Ali

2018-02-01

Three oxovanadium(IV) complexes of the pyridoxal Schiff bases have been newly synthesized and characterized. The used Schiff bases were N,N‧-dipyridoxyl(ethylenediamine), N,N‧-dipyridoxyl(1,3-propanediamine) and N,N‧-dipyridoxyl(1,2-benzenediamine). Also, the optimized geometry, assignment of the IR bands and the Natural Bond Orbital (NBO) analysis of the complexes have been computed using the density functional theory (DFT) methods. Dianionic form of the Schiff bases (L2-) acts as a tetradentate N2O2 ligand. The coordinating atoms of the Schiff base are the phenolate oxygens and imine nitrogens, which occupy four base positions of the square-pyramidal geometry of the complexes. The oxo ligand occupies the apical position of the [VO(L)] complexes. In the optimized geometry of the complexes, the coordinated Schiff bases have more planar structure than their free form. Due to the high-energy gaps, all of the complexes are predicted to be stable. Good agreement between the experimental values and the DFT-computed results supports suitability of the optimized geometries for the complexes. The investigated complexes show high catalytic activities in synthesis of the tetrahydrobenzo[b]pyrans through a three-component cyclocondensation reaction of dimedone, malononitrile and some aromatic aldehydes. The complexes catalyzed the reaction in solvent free conditions and the catalysts were found to be reusable.

Modal interactions due to friction in the nonlinear vibration response of the "Harmony" test structure: Experiments and simulations

NASA Astrophysics Data System (ADS)

Claeys, M.; Sinou, J.-J.; Lambelin, J.-P.; Todeschini, R.

2016-08-01

The nonlinear vibration response of an assembly with friction joints - named "Harmony" - is studied both experimentally and numerically. The experimental results exhibit a softening effect and an increase of dissipation with excitation level. Modal interactions due to friction are also evidenced. The numerical methodology proposed groups together well-known structural dynamic methods, including finite elements, substructuring, Harmonic Balance and continuation methods. On the one hand, the application of this methodology proves its capacity to treat a complex system where several friction movements occur at the same time. On the other hand, the main contribution of this paper is the experimental and numerical study of evidence of modal interactions due to friction. The simulation methodology succeeds in reproducing complex form of dynamic behavior such as these modal interactions.

Immunologically induced peliosis hepatis in rats.

PubMed Central

Husztik, E.; Lázár, G.; Szabó, E.

1984-01-01

Peliosis hepatis has been induced immunologically with anti-rat glomerular basal membrane rabbit serum in rats pre-sensitized with a rare earth metal complex, neodymium pyrocatechin disulphonate (NPD). This is the first experimental evidence that peliosis hepatis may develop as a result of an immunological process. It is noteworthy that in this experimental form of peliosis hepatis and in that observed earlier in rats treated with basic polyglutamic acid derivatives, severe defibrination was detected and, as in most human cases, not only the liver but other organs were also involved in the peliotic lesions. Since the rare earth metal compounds, among them the pyrocatechin disulphonate complex of neodymium, depress the reticulo-endothelial activity, a role of the reticulo-endothelial system in the pathogenesis of this experimental form of peliosis hepatis is suggested. Images Fig. 1 Fig. 2 Fig. 3 Fig. 4 PMID:6547617

Anthrax toxin-induced rupture of artificial lipid bilayer membranes

NASA Astrophysics Data System (ADS)

Nablo, Brian J.; Panchal, Rekha G.; Bavari, Sina; Nguyen, Tam L.; Gussio, Rick; Ribot, Wil; Friedlander, Art; Chabot, Donald; Reiner, Joseph E.; Robertson, Joseph W. F.; Balijepalli, Arvind; Halverson, Kelly M.; Kasianowicz, John J.

2013-08-01

We demonstrate experimentally that anthrax toxin complexes rupture artificial lipid bilayer membranes when isolated from the blood of infected animals. When the solution pH is temporally acidified to mimic that process in endosomes, recombinant anthrax toxin forms an irreversibly bound complex, which also destabilizes membranes. The results suggest an alternative mechanism for the translocation of anthrax toxin into the cytoplasm.

Evolutionary dynamics of the traveler's dilemma and minimum-effort coordination games on complex networks.

PubMed

Iyer, Swami; Killingback, Timothy

2014-10-01

The traveler's dilemma game and the minimum-effort coordination game are social dilemmas that have received significant attention resulting from the fact that the predictions of classical game theory are inconsistent with the results found when the games are studied experimentally. Moreover, both the traveler's dilemma and the minimum-effort coordination games have potentially important applications in evolutionary biology. Interestingly, standard deterministic evolutionary game theory, as represented by the replicator dynamics in a well-mixed population, is also inadequate to account for the behavior observed in these games. Here we study the evolutionary dynamics of both these games in populations with interaction patterns described by a variety of complex network topologies. We investigate the evolutionary dynamics of these games through agent-based simulations on both model and empirical networks. In particular, we study the effects of network clustering and assortativity on the evolutionary dynamics of both games. In general, we show that the evolutionary behavior of the traveler's dilemma and minimum-effort coordination games on complex networks is in good agreement with that observed experimentally. Thus, formulating the traveler's dilemma and the minimum-effort coordination games on complex networks neatly resolves the paradoxical aspects of these games.

Evolutionary dynamics of the traveler's dilemma and minimum-effort coordination games on complex networks

NASA Astrophysics Data System (ADS)

Iyer, Swami; Killingback, Timothy

2014-10-01

The traveler's dilemma game and the minimum-effort coordination game are social dilemmas that have received significant attention resulting from the fact that the predictions of classical game theory are inconsistent with the results found when the games are studied experimentally. Moreover, both the traveler's dilemma and the minimum-effort coordination games have potentially important applications in evolutionary biology. Interestingly, standard deterministic evolutionary game theory, as represented by the replicator dynamics in a well-mixed population, is also inadequate to account for the behavior observed in these games. Here we study the evolutionary dynamics of both these games in populations with interaction patterns described by a variety of complex network topologies. We investigate the evolutionary dynamics of these games through agent-based simulations on both model and empirical networks. In particular, we study the effects of network clustering and assortativity on the evolutionary dynamics of both games. In general, we show that the evolutionary behavior of the traveler's dilemma and minimum-effort coordination games on complex networks is in good agreement with that observed experimentally. Thus, formulating the traveler's dilemma and the minimum-effort coordination games on complex networks neatly resolves the paradoxical aspects of these games.

Experimental and Computational Study of Sonic and Supersonic Jet Plumes

NASA Technical Reports Server (NTRS)

Venkatapathy, E.; Naughton, J. W.; Fletcher, D. G.; Edwards, Thomas A. (Technical Monitor)

1994-01-01

Study of sonic and supersonic jet plumes are relevant to understanding such phenomenon as jet-noise, plume signatures, and rocket base-heating and radiation. Jet plumes are simple to simulate and yet, have complex flow structures such as Mach disks, triple points, shear-layers, barrel shocks, shock-shear-layer interaction, etc. Experimental and computational simulation of sonic and supersonic jet plumes have been performed for under- and over-expanded, axisymmetric plume conditions. The computational simulation compare very well with the experimental observations of schlieren pictures. Experimental data such as temperature measurements with hot-wire probes are yet to be measured and will be compared with computed values. Extensive analysis of the computational simulations presents a clear picture of how the complex flow structure develops and the conditions under which self-similar flow structures evolve. From the computations, the plume structure can be further classified into many sub-groups. In the proposed paper, detail results from the experimental and computational simulations for single, axisymmetric, under- and over-expanded, sonic and supersonic plumes will be compared and the fluid dynamic aspects of flow structures will be discussed.

Formation of complex bacterial colonies via self-generated vortices

NASA Astrophysics Data System (ADS)

Czirók, András; Ben-Jacob, Eshel; Cohen, Inon; Vicsek, Tamás

1996-08-01

Depending on the environmental conditions bacterial colonies growing on agar surfaces can exhibit complex colony formation and various types of collective motion. Experimental results are presented concerning the hydrodynamics (vortices, migration of bacteria in clusters) and colony formation of a morphotype of Bacillus subtilis. Some of these features are not specific to this morphotype but also have been observed in several other bacterial strains, suggesting the presence of universal effects. A simple model of self-propelled particles is proposed, which is capable of describing the hydrodynamics on the intermediate level, including the experimentally observed rotating disks of bacteria. The colony formation is captured by a complex generic model taking into account nutrient diffusion, reproduction, and sporulation of bacteria, extracellular slime deposition, chemoregulation, and inhomogeneous population. Our model also sheds light on some possible biological benefits of this ``multicellular behavior.''

Liquid crystalline phase behavior of protein fibers in water: experiments versus theory.

PubMed

Jung, Jin-Mi; Mezzenga, Raffaele

2010-01-05

We have developed a new method allowing the study of the thermodynamic phase behavior of mesoscopic colloidal systems consisting of amyloid protein fibers in water, obtained by heat denaturation and aggregation of beta-lactoglobulin, a dairy protein. The fibers have a cross section of about 5.2 nm and two groups of polydisperse contour lengths: (i) long fibers of 1-20 microm, showing semiflexible behavior, and (ii) short rods of 100-200 nm long, obtained by cutting the long fibers via high-pressure homogenization. At pH 2 without salt, these fibers are highly charged and stable in water. We have studied the isotropic-nematic phase transition for both systems and compared our results with the theoretical values predicted by Onsager's theory. The experimentally measured isotropic-nematic phase transition was found to occur at 0.4% and at 3% for the long and short fibers, respectively. For both systems, this phase transition occurs at concentrations more than 1 order of magnitude lower than what is expected based on Onsager's theory. Moreover, at low enough pH, no intermediate biphasic region was observed between the isotropic phase and the nematic phase. The phase diagrams of both systems (pH vs concentration) showed similar, yet complex and rich, phase behavior. We discuss the possible physical fundamentals ruling the phase diagram as well as the discrepancy we observe for the isotropic-nematic phase transition between our experimental results and the predicted theoretical results. Our work highlights that systems formed by water-amyloid protein fibers are way too complex to be understood based solely on Onsager's theories. Experimental results are revisited in terms of the Flory's theory (1956) for suspensions of rods, which allows accounting for rod-solvent hydrophobic interactions. This theoretical approach allows explaining, on a semiquantitative basis, most of the discrepancies observed between the experimental results and Onsager's predictions. The sources of protein fibers complex colloidal behavior are analyzed and discussed at length.

Effects of human running cadence and experimental validation of the bouncing ball model

NASA Astrophysics Data System (ADS)

Bencsik, László; Zelei, Ambrus

2017-05-01

The biomechanical analysis of human running is a complex problem, because of the large number of parameters and degrees of freedom. However, simplified models can be constructed, which are usually characterized by some fundamental parameters, like step length, foot strike pattern and cadence. The bouncing ball model of human running is analysed theoretically and experimentally in this work. It is a minimally complex dynamic model when the aim is to estimate the energy cost of running and the tendency of ground-foot impact intensity as a function of cadence. The model shows that cadence has a direct effect on energy efficiency of running and ground-foot impact intensity. Furthermore, it shows that higher cadence implies lower risk of injury and better energy efficiency. An experimental data collection of 121 amateur runners is presented. The experimental results validate the model and provides information about the walk-to-run transition speed and the typical development of cadence and grounded phase ratio in different running speed ranges.

Prediction of physical protein protein interactions

NASA Astrophysics Data System (ADS)

Szilágyi, András; Grimm, Vera; Arakaki, Adrián K.; Skolnick, Jeffrey

2005-06-01

Many essential cellular processes such as signal transduction, transport, cellular motion and most regulatory mechanisms are mediated by protein-protein interactions. In recent years, new experimental techniques have been developed to discover the protein-protein interaction networks of several organisms. However, the accuracy and coverage of these techniques have proven to be limited, and computational approaches remain essential both to assist in the design and validation of experimental studies and for the prediction of interaction partners and detailed structures of protein complexes. Here, we provide a critical overview of existing structure-independent and structure-based computational methods. Although these techniques have significantly advanced in the past few years, we find that most of them are still in their infancy. We also provide an overview of experimental techniques for the detection of protein-protein interactions. Although the developments are promising, false positive and false negative results are common, and reliable detection is possible only by taking a consensus of different experimental approaches. The shortcomings of experimental techniques affect both the further development and the fair evaluation of computational prediction methods. For an adequate comparative evaluation of prediction and high-throughput experimental methods, an appropriately large benchmark set of biophysically characterized protein complexes would be needed, but is sorely lacking.

Task complexity, posture, age, sex: which is the main factor influencing manual laterality in captive Cercocebus torquatus torquatus?

PubMed

Laurence, Agathe; Wallez, Catherine; Blois-Heulin, Catherine

2011-09-01

Behavioural asymmetries reflect brain asymmetry in nonhuman primates (NHP) as in humans. By investigating manual laterality, researchers can study the evolution of brain hemisphere specialisation. Three dominant theories aim to establish an evolutionary scenario. The most recent theory relates different levels of manual laterality to task complexity. Our investigation aimed to evaluate the importance of two extrinsic factors (posture and the need for manual coordination) and two intrinsic factors (age and sex) on the expression of manual laterality by red-capped mangabeys. We observed 19 captive-born mangabeys, in spontaneous situations and under experimental conditions (seven experimental tasks varying in complexity). No directionality was observed in hand preference at the group level whatever the task. But our data revealed an effect of task complexity: more subjects were lateralised than not lateralised for the bipedal task and for the three most complex tasks. Finally, we evidenced an age and a sex effect. We compare our results with data for several other primate species and discuss them in the light of different manual laterality theories.

Patterning nonisometric origami in nematic elastomer sheets

NASA Astrophysics Data System (ADS)

Plucinsky, Paul; Kowalski, Benjamin A.; White, Timothy J.; Bhattacharya, Kaushik

Nematic elastomers dramatically change their shape in response to diverse stimuli including light and heat. In this paper, we provide a systematic framework for the design of complex three dimensional shapes through the actuation of heterogeneously patterned nematic elastomer sheets. These sheets are composed of \\textit{nonisometric origami} building blocks which, when appropriately linked together, can actuate into a diverse array of three dimensional faceted shapes. We demonstrate both theoretically and experimentally that: 1) the nonisometric origami building blocks actuate in the predicted manner, 2) the integration of multiple building blocks leads to complex multi-stable, yet predictable, shapes, 3) we can bias the actuation experimentally to obtain a desired complex shape amongst the multi-stable shapes. We then show that this experimentally realized functionality enables a rich possible design landscape for actuation using nematic elastomers. We highlight this landscape through theoretical examples, which utilize large arrays of these building blocks to realize a desired three dimensional origami shape. In combination, these results amount to an engineering design principle, which we hope will provide a template for the application of nematic elastomers to emerging technologies.

Numerical-experimental investigation of resonance characteristics of a sounding board

NASA Astrophysics Data System (ADS)

Shlychkov, S. V.

2007-05-01

The paper presents results of numerical and experimental investigations into the vibrations of thin-walled structures, considering such their features as the complexity of geometry, the laminated structure of walls, the anisotropy of materials, the presence of stiffeners, and the initial stresses. The object of the study is the sounding board of an acoustic guitar, the main structural material of which is a three-layer birch veneer. Based on the finite-element method, a corresponding calculation model is created, and the steady-state regimes of forced vibrations of the sounding board are investigated. A good correspondence between calculation results and experimental data is found to exist.

Applicability study of classical and contemporary models for effective complex permittivity of metal powders.

PubMed

Kiley, Erin M; Yakovlev, Vadim V; Ishizaki, Kotaro; Vaucher, Sebastien

2012-01-01

Microwave thermal processing of metal powders has recently been a topic of a substantial interest; however, experimental data on the physical properties of mixtures involving metal particles are often unavailable. In this paper, we perform a systematic analysis of classical and contemporary models of complex permittivity of mixtures and discuss the use of these models for determining effective permittivity of dielectric matrices with metal inclusions. Results from various mixture and core-shell mixture models are compared to experimental data for a titanium/stearic acid mixture and a boron nitride/graphite mixture (both obtained through the original measurements), and for a tungsten/Teflon mixture (from literature). We find that for certain experiments, the average error in determining the effective complex permittivity using Lichtenecker's, Maxwell Garnett's, Bruggeman's, Buchelnikov's, and Ignatenko's models is about 10%. This suggests that, for multiphysics computer models describing the processing of metal powder in the full temperature range, input data on effective complex permittivity obtained from direct measurement has, up to now, no substitute.

Synthesis, thermogravimetric, spectroscopic and theoretical characterization of copper(II) complex with 4-chloro-2-nitrobenzenosulfonamide

NASA Astrophysics Data System (ADS)

Camí, G.; Chacón Villalba, E.; Di Santi, Y.; Colinas, P.; Estiu, G.; Soria, D. B.

2011-05-01

4-Chloro-2-nitrobenzenesulfonamide (ClNbsa) was purified and characterized. A new copper(II) complex, [Cu(ClNbsa) 2(NH 3) 2], has been prepared using the sulfonamide as ligand. The thermal behavior of both, the ligand and the Cu(II) complex, was investigated by thermogravimetric analyses (TG) and differential thermal analysis (DT), and the electronic characteristics analyzed by UV-VIS, FTIR, Raman and 1H NMR spectroscopies. The experimental IR, Raman and UV-VIS spectra have been assigned on the basis of DFT calculations at the B3LYP level of theory using the standard (6-31 + G ∗∗) basis set. The geometries have been fully optimized in vacuum and in modeled dimethylsulfoxide (DMSO) solvent, using for the latter a continuum solvation model that reproduced the experimental conditions of the UV-VIS spectroscopy. The theoretical results converged to stable conformations for the free sulfonamide and for the complex, suggesting for the latter a distorted square planar geometry in both environments.

Nonlinearity of bituminous mixtures

NASA Astrophysics Data System (ADS)

Mangiafico, S.; Babadopulos, L. F. A. L.; Sauzéat, C.; Di Benedetto, H.

2018-02-01

This paper presents an experimental characterization of the strain dependency of the complex modulus of bituminous mixtures for strain amplitude levels lower than about 110 μm/m. A series of strain amplitude sweep tests are performed at different temperatures (8, 10, 12 and 14°C) and frequencies (0.3, 1, 3 and 10 Hz), during which complex modulus is monitored. For each combination of temperature and frequency, four maximum strain amplitudes are targeted (50, 75, 100 and 110 μm/m). For each of them, two series of 50 loading cycles are applied, respectively at decreasing and increasing strain amplitudes. Before each decreasing strain sweep and after each increasing strain sweep, 5 cycles are performed at constant maximum targeted strain amplitude. Experimental results show that the behavior of the studied material is strain dependent. The norm of the complex modulus decreases and phase angle increases with strain amplitude. Results are presented in Black and Cole-Cole plots, where characteristic directions of nonlinearity can be identified. Both the effects of nonlinearity in terms of the complex modulus variation and of the direction of nonlinearity in Black space seem to validate the time-temperature superposition principle with the same shift factors as for linear viscoelasticity. The comparison between results obtained during increasing and decreasing strain sweeps suggests the existence of another phenomenon occurring during cyclic loading, which appears to systematically induce a decrease of the norm of the complex modulus and an increase of the phase angle, regardless of the type of the strain sweep (increasing or decreasing).

The segmentation of Thangka damaged regions based on the local distinction

NASA Astrophysics Data System (ADS)

Xuehui, Bi; Huaming, Liu; Xiuyou, Wang; Weilan, Wang; Yashuai, Yang

2017-01-01

Damaged regions must be segmented before digital repairing Thangka cultural relics. A new segmentation algorithm based on local distinction is proposed for segmenting damaged regions, taking into account some of the damaged area with a transition zone feature, as well as the difference between the damaged regions and their surrounding regions, combining local gray value, local complexity and local definition-complexity (LDC). Firstly, calculate the local complexity and normalized; secondly, calculate the local definition-complexity and normalized; thirdly, calculate the local distinction; finally, set the threshold to segment local distinction image, remove the over segmentation, and get the final segmentation result. The experimental results show that our algorithm is effective, and it can segment the damaged frescoes and natural image etc.

Visual search and segregation as a function of display complexity.

PubMed

Scharroo, J; Stalmeier, P F; Boselie, F

1994-01-01

Complexity is proposed as an important psychological factor in search and segregation tasks. Displays were presented with target and nontarget areas that were each built up of one type of randomly rotated micropatterns. We manipulated experimentally (a) the complexity of the target elements, as measured by Garner's (1970) invariance criterion; (b) the complexity of the target region; (c) the complexity of the nontargets; and (d) the number of elements within a target region. The main result is that detectability increases when the within-region complexity of the target and the nontarget regions decreases. Furthermore, interactions between the target and nontarget areas affect detectability too: We found that search asymmetry is produced by the asymmetrical effect of complexity when target and nontarget areas are interchanged.

Development of an experimental approach to study coupled soil-plant-atmosphere processes using plant analogs

NASA Astrophysics Data System (ADS)

Trautz, Andrew C.; Illangasekare, Tissa H.; Rodriguez-Iturbe, Ignacio; Heck, Katharina; Helmig, Rainer

2017-04-01

The atmosphere, soils, and vegetation near the land-atmosphere interface are in a state of continuous dynamic interaction via a myriad of complex interrelated feedback processes which collectively, remain poorly understood. Studying the fundamental nature and dynamics of such processes in atmospheric, ecological, and/or hydrological contexts in the field setting presents many challenges; current experimental approaches are an important factor given a general lack of control and high measurement uncertainty. In an effort to address these issues and reduce overall complexity, new experimental design considerations (two-dimensional intermediate-scale coupled wind tunnel-synthetic aquifer testing using synthetic plants) for studying soil-plant-atmosphere continuum soil moisture dynamics are introduced and tested in this study. Validation of these experimental considerations, particularly the adoption of synthetic plants, is required prior to their application in future research. A comparison of three experiments with bare soil surfaces or transplanted with a Stargazer lily/limestone block was used to evaluate the feasibility of the proposed approaches. Results demonstrate that coupled wind tunnel-porous media experimentation, used to simulate field conditions, reduces complexity, and enhances control while allowing fine spatial-temporal resolution measurements to be made using state-of-the-art technologies. Synthetic plants further help reduce system complexity (e.g., airflow) while preserving the basic hydrodynamic functions of plants (e.g., water uptake and transpiration). The trends and distributions of key measured atmospheric and subsurface spatial and temporal variables (e.g., soil moisture, relative humidity, temperature, air velocity) were comparable, showing that synthetic plants can be used as simple, idealized, nonbiological analogs for living vegetation in fundamental hydrodynamic studies.

Detection of changes in gene regulatory patterns, elicited by perturbations of the Hsp90 molecular chaperone complex, by visualizing multiple experiments with an animation

PubMed Central

2011-01-01

Background To make sense out of gene expression profiles, such analyses must be pushed beyond the mere listing of affected genes. For example, if a group of genes persistently display similar changes in expression levels under particular experimental conditions, and the proteins encoded by these genes interact and function in the same cellular compartments, this could be taken as very strong indicators for co-regulated protein complexes. One of the key requirements is having appropriate tools to detect such regulatory patterns. Results We have analyzed the global adaptations in gene expression patterns in the budding yeast when the Hsp90 molecular chaperone complex is perturbed either pharmacologically or genetically. We integrated these results with publicly accessible expression, protein-protein interaction and intracellular localization data. But most importantly, all experimental conditions were simultaneously and dynamically visualized with an animation. This critically facilitated the detection of patterns of gene expression changes that suggested underlying regulatory networks that a standard analysis by pairwise comparison and clustering could not have revealed. Conclusions The results of the animation-assisted detection of changes in gene regulatory patterns make predictions about the potential roles of Hsp90 and its co-chaperone p23 in regulating whole sets of genes. The simultaneous dynamic visualization of microarray experiments, represented in networks built by integrating one's own experimental with publicly accessible data, represents a powerful discovery tool that allows the generation of new interpretations and hypotheses. PMID:21672238

Joint Experimentation on Scalable Parallel Processors (JESPP)

DTIC Science & Technology

2006-04-01

made use of local embedded relational databases, implemented using sqlite on each node of an SPP to execute queries and return results via an ad hoc ...rl.af.mil 12a. DISTRIBUTION / AVAILABILITY STATEENT APPROVED FOR PUBLIC RELEASE; DISTRIBUTION UNLIMITED. 12b. DISTRIBUTION CODE 13. ABSTRACT...Experimentation Directorate (J9) required expansion of its joint semi-automated forces (JSAF) code capabilities; including number of entities, behavior complexity

Experimental generation of complex noisy photonic entanglement

NASA Astrophysics Data System (ADS)

Dobek, K.; Karpiński, M.; Demkowicz-Dobrzański, R.; Banaszek, K.; Horodecki, P.

2013-02-01

We present an experimental scheme based on spontaneous parametric down-conversion to produce multiple-photon pairs in maximally entangled polarization states using an arrangement of two type-I nonlinear crystals. By introducing correlated polarization noise in the paths of the generated photons we prepare mixed-entangled states whose properties illustrate fundamental results obtained recently in quantum information theory, in particular those concerning bound entanglement and privacy.

Identifying online user reputation of user-object bipartite networks

NASA Astrophysics Data System (ADS)

Liu, Xiao-Lu; Liu, Jian-Guo; Yang, Kai; Guo, Qiang; Han, Jing-Ti

2017-02-01

Identifying online user reputation based on the rating information of the user-object bipartite networks is important for understanding online user collective behaviors. Based on the Bayesian analysis, we present a parameter-free algorithm for ranking online user reputation, where the user reputation is calculated based on the probability that their ratings are consistent with the main part of all user opinions. The experimental results show that the AUC values of the presented algorithm could reach 0.8929 and 0.8483 for the MovieLens and Netflix data sets, respectively, which is better than the results generated by the CR and IARR methods. Furthermore, the experimental results for different user groups indicate that the presented algorithm outperforms the iterative ranking methods in both ranking accuracy and computation complexity. Moreover, the results for the synthetic networks show that the computation complexity of the presented algorithm is a linear function of the network size, which suggests that the presented algorithm is very effective and efficient for the large scale dynamic online systems.

Predicting the potentials, solubilities and stabilities of metal-acetylacetonates for non-aqueous redox flow batteries using density functional theory calculations

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

Kucharyson, J. F.; Cheng, L.; Tung, S. O.

New active materials are needed to improve the performance and reduce the cost of non-aqueous redox flow batteries (RFBs) for grid-scale energy storage applications. Efforts to develop better performing materials, which have largely been empirical, would benefit from a better understanding of relationships between structural, electronic and RFB-relevant functional properties. This paper focuses on metal-acetylacetonates, a class of metal coordination complexes that has shown promise for use in RFBs, and describes correlations between their experimentally measured standard potentials, solubilities, and stabilities (cycle lifes), and selected chemical, structural and electronic properties determined from Density Functional Theory (DFT) calculations. The training setmore » consisted of 16 complexes including 5 different metals and 11 different substituents on the acetylacetonate ligand. Standard potentials for those compounds were calculated and are in good agreement with experimentally measured results. A predictive equation based on the solvation energies and dipole moments, two easily computed properties, reasonably modeled the experimentally determined solubilities. Importantly, we were able to identify a descriptor for the stability of acetylacetonates. The experimentally determined stability, quantified as the cycle life to a given degree of degradation, correlated with the percentage of the highest occupied (HOMO) or lowest unoccupied molecular orbital (LUMO) on the metal of the complex. This percentage is influenced by the degree of ligand innocence (irreducibility), and complexes with the most innocent ligands yielded the most stable redox reactions. To this end, VO(acetylacetonate)(2) and Fe(acetylacetonate)(3), with nearly 80% of the HOMO and LUMO on the metal, possessed the most stable oxidation and reduction half-reactions, respectively. The structure-function relationships and correlations presented in this paper could be used to predict new, highly soluble and stable complexes for RFB applications.« less

Determination of crystal-field energy levels and temperature dependence of magnetic susceptibility for Dy3+ in [Dy2Pd] heterometallic complex.

PubMed

Karbowiak, Mirosław; Rudowicz, Czesław; Ishida, Takayuki

2013-11-18

This study is the first in a series of experimental and theoretical investigations of the crystal-field (CF) energy levels obtained from optical electronic spectra for selected heterometallic 4f-3d compounds intensively studied for the development of novel single-molecule magnets (SMMs). An intriguing question is why the [{Dy(III)(hfac)3}2Cu(II)(dpk)2] (abbreviated as [Dy2Cu]; Hhfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dione, Hdpk = di-2-pyridyl ketoxime) has antiferromagnetic coupling, whereas [Gd2Cu] and heavy [Ln2Cu] systems usually show ferromagnetic coupling. As the first step to explain this peculiarity, the recently synthesized complex, [Dy2Pd], is investigated. This complex is isostructural with [Dy2Cu] yet contains the diamagnetic Pd ion instead of the magnetic Cu(II) ion. Experimental energy levels of Dy(3+) ions in the powder [Dy2Pd] sample were determined from the 4.2 K absorption spectra. CF analysis was performed yielding the fitted free ion and CF parameters. The number of freely varied parameters was restricted using the superposition model. The fittings yield very satisfactory agreement between the experimental and the calculated energy levels (rms = 12.0 cm(-1)). The energies and exact composition of the state vector for the ground multiplet (6)H(15/2) of Dy(3+) are determined. These results are used for the simulation of the temperature dependence of the magnetic susceptibility, which enables the theoretical interpretation of the experimentally measured magnetic susceptibility in the range 1.8-300 K for the [Dy2Pd] complex. This study provides background for the subsequent investigation of the magnetic exchange interactions in the pertinent heterometallic complexes.

Developing Seventh Grade Students' Understanding of Complex Environmental Problems with Systems Tools and Representations: A Quasi-Experimental Study

ERIC Educational Resources Information Center

Doganca Kucuk, Zerrin; Saysel, Ali Kerem

2018-01-01

A systems-based classroom intervention on environmental education was designed for seventh grade students; the results were evaluated to see its impact on the development of systems thinking skills and standard science achievement and whether the systems approach is a more effective way to teach environmental issues that are dynamic and complex. A…

Anthrax toxin-induced rupture of artificial lipid bilayer membranes

PubMed Central

Nablo, Brian J.; Panchal, Rekha G.; Bavari, Sina; Nguyen, Tam L.; Gussio, Rick; Ribot, Wil; Friedlander, Art; Chabot, Donald; Reiner, Joseph E.; Robertson, Joseph W. F.; Balijepalli, Arvind; Halverson, Kelly M.; Kasianowicz, John J.

2013-01-01

We demonstrate experimentally that anthrax toxin complexes rupture artificial lipid bilayer membranes when isolated from the blood of infected animals. When the solution pH is temporally acidified to mimic that process in endosomes, recombinant anthrax toxin forms an irreversibly bound complex, which also destabilizes membranes. The results suggest an alternative mechanism for the translocation of anthrax toxin into the cytoplasm. PMID:23947891

Towards a unifying theory for the first-, second-, and third-order molecular (non)linear optical response

NASA Astrophysics Data System (ADS)

Pérez-Moreno, Javier; Clays, Koen; Kuzyk, Mark G.

2010-05-01

We present a procedure for the modeling of the dispersion of the nonlinear optical response of complex molecular structures that is based strictly on the results from experimental characterization. We show how under some general conditions, the use of the Thomas-Kuhn sum-rules leads to a successful modeling of the nonlinear response of complex molecular structures.

The Hydrothermal Chemistry of Gold, Arsenic, Antimony, Mercury and Silver

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

Bessinger, Brad; Apps, John A.

2003-03-23

A comprehensive thermodynamic database based on the Helgeson-Kirkham-Flowers (HKF) equation of state was developed for metal complexes in hydrothermal systems. Because this equation of state has been shown to accurately predict standard partial molal thermodynamic properties of aqueous species at elevated temperatures and pressures, this study provides the necessary foundation for future exploration into transport and depositional processes in polymetallic ore deposits. The HKF equation of state parameters for gold, arsenic, antimony, mercury, and silver sulfide and hydroxide complexes were derived from experimental equilibrium constants using nonlinear regression calculations. In order to ensure that the resulting parameters were internally consistent,more » those experiments utilizing incompatible thermodynamic data were re-speciated prior to regression. Because new experimental studies were used to revise the HKF parameters for H2S0 and HS-1, those metal complexes for which HKF parameters had been previously derived were also updated. It was found that predicted thermodynamic properties of metal complexes are consistent with linear correlations between standard partial molal thermodynamic properties. This result allowed assessment of several complexes for which experimental data necessary to perform regression calculations was limited. Oxygen fugacity-temperature diagrams were calculated to illustrate how thermodynamic data improves our understanding of depositional processes. Predicted thermodynamic properties were used to investigate metal transport in Carlin-type gold deposits. Assuming a linear relationship between temperature and pressure, metals are predicted to predominantly be transported as sulfide complexes at a total aqueous sulfur concentration of 0.05 m. Also, the presence of arsenic and antimony mineral phases in the deposits are shown to restrict mineralization within a limited range of chemical conditions. Finally, at a lesser aqueous sulfur concentration of 0.01 m, host rock sulfidation can explain the origin of arsenic and antimony minerals within the paragenetic sequence.« less

Methylene blue binding to DNA with alternating AT base sequence: minor groove binding is favored over intercalation.

PubMed

Rohs, Remo; Sklenar, Heinz

2004-04-01

The results presented in this paper on methylene blue (MB) binding to DNA with AT alternating base sequence complement the data obtained in two former modeling studies of MB binding to GC alternating DNA. In the light of the large amount of experimental data for both systems, this theoretical study is focused on a detailed energetic analysis and comparison in order to understand their different behavior. Since experimental high-resolution structures of the complexes are not available, the analysis is based on energy minimized structural models of the complexes in different binding modes. For both sequences, four different intercalation structures and two models for MB binding in the minor and major groove have been proposed. Solvent electrostatic effects were included in the energetic analysis by using electrostatic continuum theory, and the dependence of MB binding on salt concentration was investigated by solving the non-linear Poisson-Boltzmann equation. We find that the relative stability of the different complexes is similar for the two sequences, in agreement with the interpretation of spectroscopic data. Subtle differences, however, are seen in energy decompositions and can be attributed to the change from symmetric 5'-YpR-3' intercalation to minor groove binding with increasing salt concentration, which is experimentally observed for the AT sequence at lower salt concentration than for the GC sequence. According to our results, this difference is due to the significantly lower non-electrostatic energy for the minor groove complex with AT alternating DNA, whereas the slightly lower binding energy to this sequence is caused by a higher deformation energy of DNA. The energetic data are in agreement with the conclusions derived from different spectroscopic studies and can also be structurally interpreted on the basis of the modeled complexes. The simple static modeling technique and the neglect of entropy terms and of non-electrostatic solute-solvent interactions, which are assumed to be nearly constant for the compared complexes of MB with DNA, seem to be justified by the results.

Developing Seventh Grade Students' Understanding of Complex Environmental Problems with Systems Tools and Representations: a Quasi-experimental Study

NASA Astrophysics Data System (ADS)

Doganca Kucuk, Zerrin; Saysel, Ali Kerem

2017-03-01

A systems-based classroom intervention on environmental education was designed for seventh grade students; the results were evaluated to see its impact on the development of systems thinking skills and standard science achievement and whether the systems approach is a more effective way to teach environmental issues that are dynamic and complex. A quasi-experimental methodology was used to compare performances of the participants in various dimensions, including systems thinking skills, competence in dynamic environmental problem solving and success in science achievement tests. The same pre-, post- and delayed tests were used with both the comparison and experimental groups in the same public middle school in Istanbul. Classroom activities designed for the comparison group (N = 20) followed the directives of the Science and Technology Curriculum, while the experimental group (N = 22) covered the same subject matter through activities benefiting from systems tools and representations such as behaviour over time graphs, causal loop diagrams, stock-flow structures and hands-on dynamic modelling. After a one-month systems-based instruction, the experimental group demonstrated significantly better systems thinking and dynamic environmental problem solving skills. Achievement in dynamic problem solving was found to be relatively stable over time. However, standard science achievement did not improve at all. This paper focuses on the quantitative analysis of the results, the weaknesses of the curriculum and educational implications.

Subjective responses of mental workload during real time driving: A pilot field study

NASA Astrophysics Data System (ADS)

Rahman, N. I. A.; Dawal, S. Z. M.; Yusoff, N.

2017-06-01

This study evaluated drivers’ mental workload in real time driving to identify the driving situation’s complexity influences in an attempt to further design on a complete experimental study. Three driving settings were prepared: Session A (simple situation); Session B (moderately complex situation); Session C (very complex situation). To determine the mental workload, the NASA-Task Load Index (TLX) was administered to four drivers after each experimental driving session. The results showed that the Own Performance (OP) was the highest for session A (highway), while Physical Demand (PD) recorded the highest mean workload score across the session B (rural road) and C (city road). Based on the overall results of the study, it can be concluded that the highway is less demanding compared to rural and city road. It can be highlighted in this study that in the rural and city road driving situation, the timing must be set correctly to assure the relevant traffic density. Thus, the sensitivity of the timing must be considered in the future experiment. A larger number of experience drivers must be used in evaluating the driving situations to provide results that can be used to draw more realistic experiments and conclusions.

Advanced Supersonic Nozzle Concepts: Experimental Flow Visualization Results Paired With LES

NASA Astrophysics Data System (ADS)

Berry, Matthew; Magstadt, Andrew; Stack, Cory; Gaitonde, Datta; Glauser, Mark; Syracuse University Team; The Ohio State University Team

2015-11-01

Advanced supersonic nozzle concepts are currently under investigation, utilizing multiple bypass streams and airframe integration to bolster performance and efficiency. This work focuses on the parametric study of a supersonic, multi-stream jet with aft deck. The single plane of symmetry, rectangular nozzle, displays very complex and unique flow characteristics. Flow visualization techniques in the form of PIV and schlieren capture flow features at various deck lengths and Mach numbers. LES is compared to the experimental results to both validate the computational model and identify limitations of the simulation. By comparing experimental results to LES, this study will help create a foundation of knowledge for advanced nozzle designs in future aircraft. SBIR Phase II with Spectral Energies, LLC under direction of Barry Kiel.

Two-dimensional electronic spectra of the photosynthetic apparatus of green sulfur bacteria

NASA Astrophysics Data System (ADS)

Kramer, Tobias; Rodriguez, Mirta

2017-03-01

Advances in time resolved spectroscopy have provided new insight into the energy transmission in natural photosynthetic complexes. Novel theoretical tools and models are being developed in order to explain the experimental results. We provide a model calculation for the two-dimensional electronic spectra of Cholorobaculum tepidum which correctly describes the main features and transfer time scales found in recent experiments. From our calculation one can infer the coupling of the antenna chlorosome with the environment and the coupling between the chlorosome and the Fenna-Matthews-Olson complex. We show that environment assisted transport between the subunits is the required mechanism to reproduce the experimental two-dimensional electronic spectra.

Terahertz time-domain measurement of non-Drude conductivity in silver nanowire thin films for transparent electrode applications

NASA Astrophysics Data System (ADS)

Kim, Jaeseok; Maeng, Inhee; Jung, Jongwook; Song, Hyunjoon; Son, Joo-Hiuk; Kim, Kilsuk; Lee, Jaeik; Kim, Chul-Hong; Chae, Geesung; Jun, Myungchul; Hwang, YongKee; Jeong Lee, Su; Myoung, Jae-Min; Choi, Hyunyong

2013-01-01

We have investigated the complex conductivity of silver nanowire thin films using terahertz time-domain spectroscopy. Maxwell-Garnett effective medium theory, which accounts for the effective complex conductivity of silver nanowires, is presented in detail theoretically and experimentally. The conductivity of nanowires exhibits a characteristic non-Drude response in which the applied terahertz field is polarized in the longitudinal nanowire direction. The non-Drude responses of the silver nanowires are explained by the Gans approximation and the Drude-Smith model, and both agree well with the experimental data. Our results provide a basis for further explorations of charge carrier dynamics in nanowire-based transparent electrode applications.

Combined Inhibition of the Renin-Angiotensin System and Neprilysin Positively Influences Complex Mitochondrial Adaptations in Progressive Experimental Heart Failure

PubMed Central

Reinders, Jörg; Schröder, Josef; Dietl, Alexander; Schmid, Peter M.; Jungbauer, Carsten; Resch, Markus; Maier, Lars S.; Luchner, Andreas; Birner, Christoph

2017-01-01

Background Inhibitors of the renin angiotensin system and neprilysin (RAS-/NEP-inhibitors) proved to be extraordinarily beneficial in systolic heart failure. Furthermore, compelling evidence exists that impaired mitochondrial pathways are causatively involved in progressive left ventricular (LV) dysfunction. Consequently, we aimed to assess whether RAS-/NEP-inhibition can attenuate mitochondrial adaptations in experimental heart failure (HF). Methods and Results By progressive right ventricular pacing, distinct HF stages were induced in 15 rabbits, and 6 animals served as controls (CTRL). Six animals with manifest HF (CHF) were treated with the RAS-/NEP-inhibitor omapatrilat. Echocardiographic studies and invasive blood pressure measurements were undertaken during HF progression. Mitochondria were isolated from LV tissue, respectively, and further worked up for proteomic analysis using the SWATH technique. Enzymatic activities of citrate synthase and the electron transfer chain (ETC) complexes I, II, and IV were assessed. Ultrastructural analyses were performed by transmission electron microscopy. During progression to overt HF, intricate expression changes were mainly detected for proteins belonging to the tricarboxylic acid cycle, glucose and fat metabolism, and the ETC complexes, even though ETC complex I, II, or IV enzymatic activities were not significantly influenced. Treatment with a RAS-/NEP-inhibitor then reversed some maladaptive metabolic adaptations, positively influenced the decline of citrate synthase activity, and altered the composition of each respiratory chain complex, even though this was again not accompanied by altered ETC complex enzymatic activities. Finally, ultrastructural evidence pointed to a reduction of autophagolytic and degenerative processes with omapatrilat-treatment. Conclusions This study describes complex adaptations of the mitochondrial proteome in experimental tachycardia-induced heart failure and shows that a combined RAS-/NEP-inhibition can beneficially influence mitochondrial key pathways. PMID:28076404

Experimental and computational fluid dynamics studies of mixing of complex oral health products

NASA Astrophysics Data System (ADS)

Cortada-Garcia, Marti; Migliozzi, Simona; Weheliye, Weheliye Hashi; Dore, Valentina; Mazzei, Luca; Angeli, Panagiota; ThAMes Multiphase Team

2017-11-01

Highly viscous non-Newtonian fluids are largely used in the manufacturing of specialized oral care products. Mixing often takes place in mechanically stirred vessels where the flow fields and mixing times depend on the geometric configuration and the fluid physical properties. In this research, we study the mixing performance of complex non-Newtonian fluids using Computational Fluid Dynamics models and validate them against experimental laser-based optical techniques. To this aim, we developed a scaled-down version of an industrial mixer. As test fluids, we used mixtures of glycerol and a Carbomer gel. The viscosities of the mixtures against shear rate at different temperatures and phase ratios were measured and found to be well described by the Carreau model. The numerical results were compared against experimental measurements of velocity fields from Particle Image Velocimetry (PIV) and concentration profiles from Planar Laser Induced Fluorescence (PLIF).

Experimental investigation on the infrared refraction and extinction properties of rock dust in tunneling face of coal mine.

PubMed

Wang, Wenzheng; Wang, Yanming; Shi, Guoqing

2015-12-10

Comprehensive experimental research on the fundamental optical properties of dust pollution in a coal mine is presented. Rock dust generated in a tunneling roadway was sampled and the spectral complex refractive index within an infrared range of 2.5-25 μm was obtained by Fourier transform infrared spectroscopy measurement and Kramers-Kronig relation. Experimental results were validated to be consistent with equivalent optical constants simulated by effective medium theory based on component analysis of x-ray fluorescence, which illustrates that the top three mineral components are SiO2 (62.06%), Al2O3 (21.26%), and Fe2O3 (4.27%). The complex refractive index and the spatial distribution tested by a filter dust and particle size analyzer were involved in the simulation of extinction properties of rock dust along the tunneling roadway solved by the discrete ordinates method and Mie scattering model. The compared results illustrate that transmission is obviously enhanced with the increase of height from the floor but weakened with increasing horizontal distance from the air duct.

Experimental Evaluation of Processing Time for the Synchronization of XML-Based Business Objects

NASA Astrophysics Data System (ADS)

Ameling, Michael; Wolf, Bernhard; Springer, Thomas; Schill, Alexander

Business objects (BOs) are data containers for complex data structures used in business applications such as Supply Chain Management and Customer Relationship Management. Due to the replication of application logic, multiple copies of BOs are created which have to be synchronized and updated. This is a complex and time consuming task because BOs rigorously vary in their structure according to the distribution, number and size of elements. Since BOs are internally represented as XML documents, the parsing of XML is one major cost factor which has to be considered for minimizing the processing time during synchronization. The prediction of the parsing time for BOs is an significant property for the selection of an efficient synchronization mechanism. In this paper, we present a method to evaluate the influence of the structure of BOs on their parsing time. The results of our experimental evaluation incorporating four different XML parsers examine the dependencies between the distribution of elements and the parsing time. Finally, a general cost model will be validated and simplified according to the results of the experimental setup.

Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities

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

Krishnan Balasubramanian

2009-07-18

This is a continuing DOE-BES funded project on transition metal and actinide containing species, aimed at the electronic structure and spectroscopy of transition metal and actinide containing species. While a long term connection of these species is to catalysis and environmental management of high-level nuclear wastes, the immediate relevance is directly to other DOE-BES funded experimental projects at DOE-National labs and universities. There are a number of ongoing gas-phase spectroscopic studies of these species at various places, and our computational work has been inspired by these experimental studies and we have also inspired other experimental and theoretical studies. Thus ourmore » studies have varied from spectroscopy of diatomic transition metal carbides to large complexes containing transition metals, and actinide complexes that are critical to the environment. In addition, we are continuing to make code enhancements and modernization of ALCHEMY II set of codes and its interface with relativistic configuration interaction (RCI). At present these codes can carry out multi-reference computations that included up to 60 million configurations and multiple states from each such CI expansion. ALCHEMY II codes have been modernized and converted to a variety of platforms such as Windows XP, and Linux. We have revamped the symbolic CI code to automate the MRSDCI technique so that the references are automatically chosen with a given cutoff from the CASSCF and thus we are doing accurate MRSDCI computations with 10,000 or larger reference space of configurations. The RCI code can also handle a large number of reference configurations, which include up to 10,000 reference configurations. Another major progress is in routinely including larger basis sets up to 5g functions in thee computations. Of course higher angular momenta functions can also be handled using Gaussian and other codes with other methods such as DFT, MP2, CCSD(T), etc. We have also calibrated our RECP methods with all-electron Douglas-Kroll relativistic methods. We have the capabilities for computing full CI extrapolations including spin-orbit effects and several one-electron properties and electron density maps including spin-orbit effects. We are continuously collaborating with several experimental groups around the country and at National Labs to carry out computational studies on the DOE-BES funded projects. The past work in the last 3 years was primarily motivated and driven by the concurrent or recent experimental studies on these systems. We were thus significantly benefited by coordinating our computational efforts with experimental studies. The interaction between theory and experiment has resulted in some unique and exciting opportunities. For example, for the very first time ever, the upper spin-orbit component of a heavy trimer such as Au{sub 3} was experimentally observed as a result of our accurate computational study on the upper electronic states of gold trimer. Likewise for the first time AuH{sub 2} could be observed and interpreted clearly due to our computed potential energy surfaces that revealed the existence of a large barrier to convert the isolated AuH{sub 2} back to Au and H{sub 2}. We have also worked on yet to be observed systems and have made predictions for future experiments. We have computed the spectroscopic and thermodynamic properties of transition metal carbides transition metal clusters and compared our electronic states to the anion photodetachment spectra of Lai Sheng Wang. Prof Mike Morse and coworkers(funded also by DOE-BES) and Prof Stimle and coworkers(also funded by DOE-BES) are working on the spectroscopic properties of transition metal carbides and nitrides. Our predictions on the excited states of transition metal clusters such as Hf{sub 3}, Nb{sub 2}{sup +} etc., have been confirmed experimentally by Prof. Lombardi and coworkers using resonance Raman spectroscopy. We have also been studying larger complexes critical to the environmental management of high-level nuclear wastes. In collaboration with experimental colleague Prof Hieno Nitsche (Berkeley) and Dr. Pat Allen (Livermore, EXAFS) we have studied the uranyl complexes with silicates and carbonates. It should be stressed that although our computed ionization potential of uranium oxide was in conflict with the existing experimental data at the time, a subsequent gas-phase experimental work by Prof Mike Haven and coworkers published as communication in JACS confirmed our computed result to within 0.1 eV. This provides considerable confidence that the computed results in large basis sets with highly-correlated wave functions have excellent accuracies and they have the capabilities to predict the excited states also with great accuracy. Computations of actinide complexes (Uranyl and plutonyl complexes) are critical to management of high-level nuclear wastes.« less

Experimental determination and modeling of arsenic complexation with humic and fulvic acids.

PubMed

Fakour, Hoda; Lin, Tsair-Fuh

2014-08-30

The complexation of humic acid (HA) and fulvic acid (FA) with arsenic (As) in water was studied. Experimental results indicate that arsenic may form complexes with HA and FA with a higher affinity for arsenate than for arsenite. With the presence of iron oxide based adsorbents, binding of arsenic to HA/FA in water was significantly suppressed, probably due to adsorption of As and HA/FA. A two-site ligand binding model, considering only strong and weak site types of binding affinity, was successfully developed to describe the complexation of arsenic on the two natural organic fractions. The model showed that the numbers of weak sites were more than 10 times those of strong sites on both HA and FA for both arsenic species studied. The numbers of both types of binding sites were found to be proportional to the HA concentrations, while the apparent stability constants, defined for describing binding affinity between arsenic and the sites, are independent of the HA concentrations. To the best of our knowledge, this is the first study to characterize the impact of HA concentrations on the applicability of the ligand binding model, and to extrapolate the model to FA. The obtained results may give insights on the complexation of arsenic in HA/FA laden groundwater and on the selection of more effective adsorption-based treatment methods for natural waters. Copyright © 2014 Elsevier B.V. All rights reserved.

Big insights from small volumes: deciphering complex leukocyte behaviors using microfluidics

PubMed Central

Irimia, Daniel; Ellett, Felix

2016-01-01

Inflammation is an indispensable component of the immune response, and leukocytes provide the first line of defense against infection. Although the major stereotypic leukocyte behaviors in response to infection are well known, the complexities and idiosyncrasies of these phenotypes in conditions of disease are still emerging. Novel tools are indispensable for gaining insights into leukocyte behavior, and in the past decade, microfluidic technologies have emerged as an exciting development in the field. Microfluidic devices are readily customizable, provide tight control of experimental conditions, enable high precision of ex vivo measurements of individual as well as integrated leukocyte functions, and have facilitated the discovery of novel leukocyte phenotypes. Here, we review some of the most interesting insights resulting from the application of microfluidic approaches to the study of the inflammatory response. The aim is to encourage leukocyte biologists to integrate these new tools into increasingly more sophisticated experimental designs for probing complex leukocyte functions. PMID:27194799

DOT2: Macromolecular Docking With Improved Biophysical Models

PubMed Central

Roberts, Victoria A.; Thompson, Elaine E.; Pique, Michael E.; Perez, Martin S.; Eyck, Lynn Ten

2015-01-01

Computational docking is a useful tool for predicting macromolecular complexes, which are often difficult to determine experimentally. Here we present the DOT2 software suite, an updated version of the DOT intermolecular docking program. DOT2 provides straightforward, automated construction of improved biophysical models based on molecular coordinates, offering checkpoints that guide the user to include critical features. DOT has been updated to run more quickly, allow flexibility in grid size and spacing, and generate a complete list of favorable candidate configu-rations. Output can be filtered by experimental data and rescored by the sum of electrostatic and atomic desolvation energies. We show that this rescoring method improves the ranking of correct complexes for a wide range of macromolecular interactions, and demonstrate that biologically relevant models are essential for biologically relevant results. The flexibility and versatility of DOT2 accommodate realistic models of complex biological systems, improving the likelihood of a successful docking outcome. PMID:23695987

Aniline-containing guests recognized by α,α',δ,δ'-tetramethyl-cucurbit[6]uril host.

PubMed

Lin, Rui-Lian; Fang, Guo-Sheng; Sun, Wen-Qi; Liu, Jing-Xin

2016-12-13

The host-guest complexation of symmetrical α,α',δ,δ'-tetramethyl-cucurbit[6]uril (TMeQ[6]) and cucurbit[7]uril (Q[7]) with a series of aniline-containing guests has been investigated by various experimental techniques including NMR, ITC, and X-ray crystallography. Experimental results indicate that both TMeQ[6] and Q[7] hosts can encapsulate aniline-containing guests to form stable inclusion complexes. However, the oval cavity of TMeQ[6] is more complementary in size and shape to the aromatic ring of the guests than the spherical cavity of Q[7]. Shielding and deshielding effects of the aromatic ring on guests lead to the remarkable chemical shifts of the TMeQ[6] host protons. The rotational restriction of the guests in the oval cavity of TMeQ[6] results in the large negative values of entropy. The X-ray crystal structure of the 1:1 inclusion complex between TMeQ[6] and N,N'-diethyl-benzene-1,4-diamine unambiguously reveals that the aromatic ring of the guest resides in the oval cavity of TMeQ[6].

Tuning the constrained photophysics of a pyrazoline dye 3-naphthyl-1-phenyl-5-(4-carboxyphenyl)-2-pyrazoline inside the cyclodextrin nanocavities: A detailed insight via experimental and theoretical approach

NASA Astrophysics Data System (ADS)

Varghese, Beena; Al-Busafi, Saleh N.; Suliman, FakhrEldin O.; Al-Kindy, Salma M. Z.

2017-02-01

The modulation in the photophysics of a pyrazoline dye 3-naphthyl-1-phenyl-5-(4-carboxyphenyl)-2-pyrazoline (NPCP), when it drifts from bulk water into the nanocages of aqueous cyclodextrin solutions was investigated. The intramolecular charge transfer (ICT) fluorescence band intensity was found to increase with a blue shift in the presence of cyclodextrins. The results from 1H NMR and 1Hsbnd H COSY NMR spectral analysis clearly points out the position of pyrazoline ring inside the cavity and its role in complexation process. A quantitative assessment of the emission intensity data on Benesi-Hildebrand (B-H) equation along with ESI-MS spectra reveals the probable stoichiometry of NPCP-CD complexes. Molecular docking and molecular dynamics studies were conducted for β/γ cyclodextrin associated inclusion complexes of NPCP. The results obtained by computational studies are in good relation with the data obtained through experimental methods and both ascertain the encapsulation of NPCP into cyclodextrins.

Multiple-reason decision making based on automatic processing.

PubMed

Glöckner, Andreas; Betsch, Tilmann

2008-09-01

It has been repeatedly shown that in decisions under time constraints, individuals predominantly use noncompensatory strategies rather than complex compensatory ones. The authors argue that these findings might be due not to limitations of cognitive capacity but instead to limitations of information search imposed by the commonly used experimental tool Mouselab (J. W. Payne, J. R. Bettman, & E. J. Johnson, 1988). The authors tested this assumption in 3 experiments. In the 1st experiment, information was openly presented, whereas in the 2nd experiment, the standard Mouselab program was used under different time limits. The results indicate that individuals are able to compute weighted additive decision strategies extremely quickly if information search is not restricted by the experimental procedure. In a 3rd experiment, these results were replicated using more complex decision tasks, and the major alternative explanations that individuals use more complex heuristics or that they merely encode the constellation of cues were ruled out. In sum, the findings challenge the fundaments of bounded rationality and highlight the importance of automatic processes in decision making. (c) 2008 APA, all rights reserved.

Metabolic Compartmentation – A System Level Property of Muscle Cells

PubMed Central

Saks, Valdur; Beraud, Nathalie; Wallimann, Theo

2008-01-01

Problems of quantitative investigation of intracellular diffusion and compartmentation of metabolites are analyzed. Principal controversies in recently published analyses of these problems for the living cells are discussed. It is shown that the formal theoretical analysis of diffusion of metabolites based on Fick's equation and using fixed diffusion coefficients for diluted homogenous aqueous solutions, but applied for biological systems in vivo without any comparison with experimental results, may lead to misleading conclusions, which are contradictory to most biological observations. However, if the same theoretical methods are used for analysis of actual experimental data, the apparent diffusion constants obtained are orders of magnitude lower than those in diluted aqueous solutions. Thus, it can be concluded that local restrictions of diffusion of metabolites in a cell are a system-level properties caused by complex structural organization of the cells, macromolecular crowding, cytoskeletal networks and organization of metabolic pathways into multienzyme complexes and metabolons. This results in microcompartmentation of metabolites, their channeling between enzymes and in modular organization of cellular metabolic networks. The perspectives of further studies of these complex intracellular interactions in the framework of Systems Biology are discussed. PMID:19325782

Rational design of a molecularly imprinted polymer for dinotefuran: theoretical and experimental studies aimed at the development of an efficient adsorbent for microextraction by packed sorbent.

PubMed

Silva, Camilla Fonseca; Borges, Keyller Bastos; do Nascimento, Clebio Soares

2017-12-18

In this work, we studied theoretically the formation process of a molecularly imprinted polymer (MIP) for dinotefuran (DNF), testing distinct functional monomers (FM) in various solvents through density functional theory calculations. The results revealed that the best conditions for MIP synthesis were established with methacrylic acid (MAA) as FM in a 1 : 4 stoichiometry and with chloroform as the solvent. This protocol showed the most favourable stabilization energies for the pre-polymerization complexes. Furthermore, the formation of the FM/template complex is enthalpy driven and the occurrence of hydrogen bonds between the DNF and MAA plays a major role in the complex stability. To confirm the theoretical results, MIP was experimentally synthesized considering the best conditions found at the molecular level and characterized by scanning electron microscopy and thermogravimetric analysis. After that, the synthesized material was efficiently employed in microextraction by packed sorbent combined with high-performance liquid chromatography in a preliminary study of the recovery of DNF from water and artificial saliva samples.

MapReduce Algorithms for Inferring Gene Regulatory Networks from Time-Series Microarray Data Using an Information-Theoretic Approach.

PubMed

Abduallah, Yasser; Turki, Turki; Byron, Kevin; Du, Zongxuan; Cervantes-Cervantes, Miguel; Wang, Jason T L

2017-01-01

Gene regulation is a series of processes that control gene expression and its extent. The connections among genes and their regulatory molecules, usually transcription factors, and a descriptive model of such connections are known as gene regulatory networks (GRNs). Elucidating GRNs is crucial to understand the inner workings of the cell and the complexity of gene interactions. To date, numerous algorithms have been developed to infer gene regulatory networks. However, as the number of identified genes increases and the complexity of their interactions is uncovered, networks and their regulatory mechanisms become cumbersome to test. Furthermore, prodding through experimental results requires an enormous amount of computation, resulting in slow data processing. Therefore, new approaches are needed to expeditiously analyze copious amounts of experimental data resulting from cellular GRNs. To meet this need, cloud computing is promising as reported in the literature. Here, we propose new MapReduce algorithms for inferring gene regulatory networks on a Hadoop cluster in a cloud environment. These algorithms employ an information-theoretic approach to infer GRNs using time-series microarray data. Experimental results show that our MapReduce program is much faster than an existing tool while achieving slightly better prediction accuracy than the existing tool.

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

Bamberger, Judith A.; Piepel, Gregory F.; Enderlin, Carl W.

Understanding how uncertainty manifests itself in complex experiments is important for developing the testing protocol and interpreting the experimental results. This paper describes experimental and measurement uncertainties, and how they can depend on the order of performing experimental tests. Experiments with pulse-jet mixers in tanks at three scales were conducted to characterize the performance of transient-developing periodic flows in Newtonian slurries. Other test parameters included the simulant, solids concentration, and nozzle exit velocity. Critical suspension velocity and cloud height were the metrics used to characterize Newtonian slurry flow associated with mobilization and mixing. During testing, near-replicate and near-repeat tests weremore » conducted. The experimental results were used to quantify the combined experimental and measurement uncertainties using standard deviations and percent relative standard deviations (%RSD) The uncertainties in critical suspension velocity and cloud height tend to increase with the values of these responses. Hence, the %RSD values are the more appropriate summary measure of near-replicate testing and measurement uncertainty.« less

Monte Carlo simulations of flexible polyanions complexing with whey proteins at their isoelectric point

NASA Astrophysics Data System (ADS)

de Vries, R.

2004-02-01

Electrostatic complexation of flexible polyanions with the whey proteins α-lactalbumin and β-lactoglobulin is studied using Monte Carlo simulations. The proteins are considered at their respective isoelectric points. Discrete charges on the model polyelectrolytes and proteins interact through Debye-Hückel potentials. Protein excluded volume is taken into account through a coarse-grained model of the protein shape. Consistent with experimental results, it is found that α-lactalbumin complexes much more strongly than β-lactoglobulin. For α-lactalbumin, strong complexation is due to localized binding to a single large positive "charge patch," whereas for β-lactoglobulin, weak complexation is due to diffuse binding to multiple smaller charge patches.

Complex interactions of multiple aquatic consumers: an experimental mesocosm manipulation

USGS Publications Warehouse

Richardson, William B.; Threlkeld, Stephen T.

1993-01-01

In 7-m3 outdoor tanks filled with lake water, the presence/absence of omnivorous young-of-the- year Micropterus salmoides), zooplanktivorous Menidia beryllina , and herbivorous larval Hyla chrysocelis was experimentally manipulated. A cross-classified design was used to assess the interactive effects of these vertebrate consumers on the experimental food webs. The primary effects of the experimental manipulations on food web components were two- and three-way interactions in which the effect of a given treatment was dependent on the presence of another treatment. Results suggest that the addition or removal of consumers may not cause linear, additive changes in food webs.

The Effect of Visual Information on the Manual Approach and Landing

NASA Technical Reports Server (NTRS)

Wewerinke, P. H.

1982-01-01

The effect of visual information in combination with basic display information on the approach performance. A pre-experimental model analysis was performed in terms of the optimal control model. The resulting aircraft approach performance predictions were compared with the results of a moving base simulator program. The results illustrate that the model provides a meaningful description of the visual (scene) perception process involved in the complex (multi-variable, time varying) manual approach task with a useful predictive capability. The theoretical framework was shown to allow a straight-forward investigation of the complex interaction of a variety of task variables.

Determination of refractive index, size, and concentration of nonabsorbing colloidal nanoparticles from measurements of the complex effective refractive index.

PubMed

Márquez-Islas, Roberto; Sánchez-Pérez, Celia; García-Valenzuela, Augusto

2014-02-01

We describe a method for obtaining the refractive index (RI), size, and concentration of nonabsorbing nanoparticles in suspension from relatively simple optical measurements. The method requires measuring the complex effective RI of two dilute suspensions of the particles in liquids of different refractive indices. We describe the theoretical basis of the proposed method and provide experimental results validating the procedure.

Investigations of a Complex, Realistic Task: Intentional, Unsystematic, and Exhaustive Experimenters

ERIC Educational Resources Information Center

McElhaney, Kevin W.; Linn, Marcia C.

2011-01-01

This study examines how students' experimentation with a virtual environment contributes to their understanding of a complex, realistic inquiry problem. We designed a week-long, technology-enhanced inquiry unit on car collisions. The unit uses new technologies to log students' experimentation choices. Physics students (n = 148) in six diverse high…

Complexity and dynamics of switched human balance control during quiet standing.

PubMed

Nema, Salam; Kowalczyk, Piotr; Loram, Ian

2015-10-01

In this paper, we use a combination of numerical simulations, time series analysis, and complexity measures to investigate the dynamics of switched systems with noise, which are often used as models of human balance control during quiet standing. We link the results with complexity measures found in experimental data of human sway motion during quiet standing. The control model ensuring balance, which we use, is based on an act-and-wait control concept, that is, a human controller is switched on when a certain sway angle is reached. Otherwise, there is no active control present. Given a time series data, we determine how does it look a typical pattern of control strategy in our model system. We detect the switched nonlinearity in the system using a frequency analysis method in the absence of noise. We also analyse the effect of time delay on the existence of limit cycles in the system in the absence of noise. We perform the entropy and detrended fluctuation analyses in view of linking the switchings (and the dead zone) with the occurrences of complexity in the model system in the presence of noise. Finally, we perform the entropy and detrended fluctuation analyses on experimental data and link the results with numerical findings in our model example.

Vegetation recovery in tidal marshes reveals critical slowing down under increased inundation

PubMed Central

van Belzen, Jim; van de Koppel, Johan; Kirwan, Matthew L.; van der Wal, Daphne; Herman, Peter M. J.; Dakos, Vasilis; Kéfi, Sonia; Scheffer, Marten; Guntenspergen, Glenn R.; Bouma, Tjeerd J.

2017-01-01

A declining rate of recovery following disturbance has been proposed as an important early warning for impending tipping points in complex systems. Despite extensive theoretical and laboratory studies, this ‘critical slowing down' remains largely untested in the complex settings of real-world ecosystems. Here, we provide both observational and experimental support of critical slowing down along natural stress gradients in tidal marsh ecosystems. Time series of aerial images of European marsh development reveal a consistent lengthening of recovery time as inundation stress increases. We corroborate this finding with transplantation experiments in European and North American tidal marshes. In particular, our results emphasize the power of direct observational or experimental measures of recovery over indirect statistical signatures, such as spatial variance or autocorrelation. Our results indicate that the phenomenon of critical slowing down can provide a powerful tool to probe the resilience of natural ecosystems. PMID:28598430

Vegetation recovery in tidal marshes reveals critical slowing down under increased inundation

NASA Astrophysics Data System (ADS)

van Belzen, Jim; van de Koppel, Johan; Kirwan, Matthew L.; van der Wal, Daphne; Herman, Peter M. J.; Dakos, Vasilis; Kéfi, Sonia; Scheffer, Marten; Guntenspergen, Glenn R.; Bouma, Tjeerd J.

2017-06-01

A declining rate of recovery following disturbance has been proposed as an important early warning for impending tipping points in complex systems. Despite extensive theoretical and laboratory studies, this `critical slowing down' remains largely untested in the complex settings of real-world ecosystems. Here, we provide both observational and experimental support of critical slowing down along natural stress gradients in tidal marsh ecosystems. Time series of aerial images of European marsh development reveal a consistent lengthening of recovery time as inundation stress increases. We corroborate this finding with transplantation experiments in European and North American tidal marshes. In particular, our results emphasize the power of direct observational or experimental measures of recovery over indirect statistical signatures, such as spatial variance or autocorrelation. Our results indicate that the phenomenon of critical slowing down can provide a powerful tool to probe the resilience of natural ecosystems.

Vegetation recovery in tidal marshes reveals critical slowing down under increased inundation.

PubMed

van Belzen, Jim; van de Koppel, Johan; Kirwan, Matthew L; van der Wal, Daphne; Herman, Peter M J; Dakos, Vasilis; Kéfi, Sonia; Scheffer, Marten; Guntenspergen, Glenn R; Bouma, Tjeerd J

2017-06-09

A declining rate of recovery following disturbance has been proposed as an important early warning for impending tipping points in complex systems. Despite extensive theoretical and laboratory studies, this 'critical slowing down' remains largely untested in the complex settings of real-world ecosystems. Here, we provide both observational and experimental support of critical slowing down along natural stress gradients in tidal marsh ecosystems. Time series of aerial images of European marsh development reveal a consistent lengthening of recovery time as inundation stress increases. We corroborate this finding with transplantation experiments in European and North American tidal marshes. In particular, our results emphasize the power of direct observational or experimental measures of recovery over indirect statistical signatures, such as spatial variance or autocorrelation. Our results indicate that the phenomenon of critical slowing down can provide a powerful tool to probe the resilience of natural ecosystems.

Complexation of sesquiterpene lactones with cyclodextrins: synthesis and effects on their activities on parasitic weeds.

PubMed

Cala, Antonio; Molinillo, José M G; Fernández-Aparicio, Mónica; Ayuso, Jesús; Álvarez, José A; Rubiales, Diego; Macías, Francisco A

2017-08-09

Allelochemicals are safer, more selective and more active alternatives than synthetic agrochemicals for weed control. However, the low solubility of these compounds in aqueous media limits their use as agrochemicals. Herein, we propose the application of α-, β- and γ-cyclodextrins to improve the physicochemical properties and biological activities of three sesquiterpene lactones: dehydrocostuslactone, costunolide and (-)-α-santonin. Complexation was achieved by kneading and coprecipitation methods. Aqueous solubility was increased in the range 100-4600% and the solubility-phase diagrams suggested that complex formation had been successful. The results of the PM3 semiempirical calculations were consistent with the experimental results. The activities on etiolated wheat coleoptiles, Standard Target Species and parasitic weeds were improved. Cyclodextrins preserved or enhanced the activity of the three sesquiterpene lactones. Free cyclodextrins did not show significant activity and therefore the enhancement in activity was due to complexation. These results are promising for applications in agrochemical design.

From single cells to tissue architecture-a bottom-up approach to modelling the spatio-temporal organisation of complex multi-cellular systems.

PubMed

Galle, J; Hoffmann, M; Aust, G

2009-01-01

Collective phenomena in multi-cellular assemblies can be approached on different levels of complexity. Here, we discuss a number of mathematical models which consider the dynamics of each individual cell, so-called agent-based or individual-based models (IBMs). As a special feature, these models allow to account for intracellular decision processes which are triggered by biomechanical cell-cell or cell-matrix interactions. We discuss their impact on the growth and homeostasis of multi-cellular systems as simulated by lattice-free models. Our results demonstrate that cell polarisation subsequent to cell-cell contact formation can be a source of stability in epithelial monolayers. Stroma contact-dependent regulation of tumour cell proliferation and migration is shown to result in invasion dynamics in accordance with the migrating cancer stem cell hypothesis. However, we demonstrate that different regulation mechanisms can equally well comply with present experimental results. Thus, we suggest a panel of experimental studies for the in-depth validation of the model assumptions.

Real Spin Glasses Relax Slowly in the Shade of Hierarchical Trees

NASA Astrophysics Data System (ADS)

Vincent, E.; Hammann, J.; Ocio, M.

2009-06-01

The Parisi solution of the mean-field spin glass has been widely accepted and celebrated. Its marginal stability in 3d and its complexity however raised the question of its relevance to real spin glasses. This paper gives a short overview of the important experimental results which could be understood within the mean-field solution. The existence of a true phase transition and the particular behaviour of the susceptibility below the freezing temperature, predicted by the theory, are clearly confirmed by the experimental results. The behaviour of the complex order parameter and of the Fluctuation Dissipation ratio are in good agreement with results of spontaneous noise measurements. The very particular ultrametric symmetry, the key feature of the theory, provided us with a simple description of the rejuvenation and memory effects observed in experiment. Finally, going a step beyond mean-field, the paper shortly discusses new analyses in terms of correlated domains characterized by their length scales, as well as new experiments on superspin glasses which compare well with recent theoretical simulations.

Detecting community structure via the maximal sub-graphs and belonging degrees in complex networks

NASA Astrophysics Data System (ADS)

Cui, Yaozu; Wang, Xingyuan; Eustace, Justine

2014-12-01

Community structure is a common phenomenon in complex networks, and it has been shown that some communities in complex networks often overlap each other. So in this paper we propose a new algorithm to detect overlapping community structure in complex networks. To identify the overlapping community structure, our algorithm firstly extracts fully connected sub-graphs which are maximal sub-graphs from original networks. Then two maximal sub-graphs having the key pair-vertices can be merged into a new larger sub-graph using some belonging degree functions. Furthermore we extend the modularity function to evaluate the proposed algorithm. In addition, overlapping nodes between communities are founded successfully. Finally we report the comparison between the modularity and the computational complexity of the proposed algorithm with some other existing algorithms. The experimental results show that the proposed algorithm gives satisfactory results.

Effect of complex training on carbon monoxide, cardiorespiratory function, and body mass among college students at the initial stage of stopping smoking.

PubMed

Kim, Seungsuk

2017-08-01

[Purpose] This study aimed to analyze the effects of complex training on carbon monoxide, cardiorespiratory function, and body mass among college students with the highest smoking rate among all age group. [Subjects and Methods] A total of 40 college students voluntarily participated in this study. All subjects smoked and were randomly divided into two groups: the experimental group (N=20) and the control group (N=20). The experimental group underwent complex training (30 min of training five times a week for 12 weeks) while the control group did not participate in such training. The complex training consisted of two parts: aerobic exercise (walking and running) and resistance exercise (weight training). [Results] Two-way ANOVA with repeated measures revealed significant interactions among CO, VO2max, HRmax, VEmax, body fat, and skeletal muscle mass, indicating that the changes were significantly different among groups. [Conclusion] A 12 week of complex physical exercise program would be an effective way to support a stop-smoking campaign as it quickly eliminates CO from the body and improves cardiorespiratory function and body condition.

Pd (II) complexes of bidentate chalcone ligands: Synthesis, spectral, thermal, antitumor, antioxidant, antimicrobial, DFT and SAR studies

NASA Astrophysics Data System (ADS)

Gaber, Mohamed; Awad, Mohamed K.; Atlam, Faten M.

2018-05-01

The ligation behavior of two chalcone ligands namely, (E)-3-(4-chlorophenyl)-1-(pyridin-2-yl)prop-2-en-1-one (L1) and (E)-3-(4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one (L2), towards the Pd(II) ion is determined. The structures of the complexes are elucidated by elemental analysis, spectral methods (IR, electronic and NMR spectra) as well as the conductance measurements and thermal analysis. The metal complexes exhibit a square planar geometrical arrangement. The kinetic and thermodynamic parameters for some selected decomposition steps have been calculated. The antimicrobial, antioxidant and anticancer activities of the chalcones and their Pd(II) complexes have been evaluated. Molecular orbital computations are performed using DFT at B3LYP level with 6-31 + G(d) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations are performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry. Thermodynamic parameters for the investigated compounds are also studied. The calculations confirm that the investigated complexes have square planner geometry, which is in a good agreement with the experimental observation.

Multilevel recording of complex amplitude data pages in a holographic data storage system using digital holography.

PubMed

Nobukawa, Teruyoshi; Nomura, Takanori

2016-09-05

A holographic data storage system using digital holography is proposed to record and retrieve multilevel complex amplitude data pages. Digital holographic techniques are capable of modulating and detecting complex amplitude distribution using current electronic devices. These techniques allow the development of a simple, compact, and stable holographic storage system that mainly consists of a single phase-only spatial light modulator and an image sensor. As a proof-of-principle experiment, complex amplitude data pages with binary amplitude and four-level phase are recorded and retrieved. Experimental results show the feasibility of the proposed holographic data storage system.

A thorough experimental study of CH/π interactions in water: quantitative structure-stability relationships for carbohydrate/aromatic complexes.

PubMed

Jiménez-Moreno, Ester; Jiménez-Osés, Gonzalo; Gómez, Ana M; Santana, Andrés G; Corzana, Francisco; Bastida, Agatha; Jiménez-Barbero, Jesus; Asensio, Juan Luis

2015-11-13

CH/π interactions play a key role in a large variety of molecular recognition processes of biological relevance. However, their origins and structural determinants in water remain poorly understood. In order to improve our comprehension of these important interaction modes, we have performed a quantitative experimental analysis of a large data set comprising 117 chemically diverse carbohydrate/aromatic stacking complexes, prepared through a dynamic combinatorial approach recently developed by our group. The obtained free energies provide a detailed picture of the structure-stability relationships that govern the association process, opening the door to the rational design of improved carbohydrate-based ligands or carbohydrate receptors. Moreover, this experimental data set, supported by quantum mechanical calculations, has contributed to the understanding of the main driving forces that promote complex formation, underlining the key role played by coulombic and solvophobic forces on the stabilization of these complexes. This represents the most quantitative and extensive experimental study reported so far for CH/π complexes in water.

Two-center three-electron bonding in ClNH 3 revealed via helium droplet infrared laser Stark spectroscopy: Entrance channel complex along the Cl + NH 3 → ClNH 2 + H reaction

DOE PAGES

Moradi, Christopher P.; Xie, Changjian; Kaufmann, Matin; ...

2016-04-22

Pyrolytic dissociation of Cl 2 is employed to dope helium droplets with single Cl atoms. Sequential addition of NH 3 to Cl-doped droplets leads to the formation of a complex residing in the entry valley to the substitution reaction Cl + NH 3 → ClNH 2 + H. Infrared Stark spectroscopy in the NH stretching region reveals symmetric and antisymmetric vibrations of a C 3v symmetric top. Frequency shifts from NH 3 and dipole moment measurements are consistent with a ClNH 3 complex containing a relatively strong two-center three-electron (2c–3e) bond. The nature of the 2c–3e bonding in ClNH 3more » is explored computationally and found to be consistent with the complexation-induced blue shifts observed experimentally. As a result, computations of interconversion pathways reveal nearly barrierless routes to the formation of this complex, consistent with the absence in experimental spectra of two other complexes, NH 3Cl and Cl–HNH 2, which are predicted in the entry valley to the hydrogen abstraction reaction Cl + NH 3 → HCl + NH 2.« less

Assessment of optimal control mechanism complexity by experimental landscape Hessian analysis: fragmentation of CH2BrI

NASA Astrophysics Data System (ADS)

Xing, Xi; Rey-de-Castro, Roberto; Rabitz, Herschel

2014-12-01

Optimally shaped femtosecond laser pulses can often be effectively identified in adaptive feedback quantum control experiments, but elucidating the underlying control mechanism can be a difficult task requiring significant additional analysis. We introduce landscape Hessian analysis (LHA) as a practical experimental tool to aid in elucidating control mechanism insights. This technique is applied to the dissociative ionization of CH2BrI using shaped fs laser pulses for optimization of the absolute yields of ionic fragments as well as their ratios for the competing processes of breaking the C-Br and C-I bonds. The experimental results suggest that these nominally complex problems can be reduced to a low-dimensional control space with insights into the control mechanisms. While the optimal yield for some fragments is dominated by a non-resonant intensity-driven process, the optimal generation of other fragments maa difficult task requiring significant additionaly be explained by a non-resonant process coupled to few level resonant dynamics. Theoretical analysis and modeling is consistent with the experimental observations.

Sonic and Supersonic Jet Plumes

NASA Technical Reports Server (NTRS)

Venkatapathy, E.; Naughton, J. W.; Flethcher, D. G.; Edwards, Thomas A. (Technical Monitor)

1994-01-01

Study of sonic and supersonic jet plumes are relevant to understanding such phenomenon as jet-noise, plume signatures, and rocket base-heating and radiation. Jet plumes are simple to simulate and yet, have complex flow structures such as Mach disks, triple points, shear-layers, barrel shocks, shock- shear- layer interaction, etc. Experimental and computational simulation of sonic and supersonic jet plumes have been performed for under- and over-expanded, axisymmetric plume conditions. The computational simulation compare very well with the experimental observations of schlieren pictures. Experimental data such as temperature measurements with hot-wire probes are yet to be measured and will be compared with computed values. Extensive analysis of the computational simulations presents a clear picture of how the complex flow structure develops and the conditions under which self-similar flow structures evolve. From the computations, the plume structure can be further classified into many sub-groups. In the proposed paper, detail results from the experimental and computational simulations for single, axisymmetric, under- and over-expanded, sonic and supersonic plumes will be compared and the fluid dynamic aspects of flow structures will be discussed.

A Combined Experimental and Computational Approach to Subject-Specific Analysis of Knee Joint Laxity

PubMed Central

Harris, Michael D.; Cyr, Adam J.; Ali, Azhar A.; Fitzpatrick, Clare K.; Rullkoetter, Paul J.; Maletsky, Lorin P.; Shelburne, Kevin B.

2016-01-01

Modeling complex knee biomechanics is a continual challenge, which has resulted in many models of varying levels of quality, complexity, and validation. Beyond modeling healthy knees, accurately mimicking pathologic knee mechanics, such as after cruciate rupture or meniscectomy, is difficult. Experimental tests of knee laxity can provide important information about ligament engagement and overall contributions to knee stability for development of subject-specific models to accurately simulate knee motion and loading. Our objective was to provide combined experimental tests and finite-element (FE) models of natural knee laxity that are subject-specific, have one-to-one experiment to model calibration, simulate ligament engagement in agreement with literature, and are adaptable for a variety of biomechanical investigations (e.g., cartilage contact, ligament strain, in vivo kinematics). Calibration involved perturbing ligament stiffness, initial ligament strain, and attachment location until model-predicted kinematics and ligament engagement matched experimental reports. Errors between model-predicted and experimental kinematics averaged <2 deg during varus–valgus (VV) rotations, <6 deg during internal–external (IE) rotations, and <3 mm of translation during anterior–posterior (AP) displacements. Engagement of the individual ligaments agreed with literature descriptions. These results demonstrate the ability of our constraint models to be customized for multiple individuals and simultaneously call attention to the need to verify that ligament engagement is in good general agreement with literature. To facilitate further investigations of subject-specific or population based knee joint biomechanics, data collected during the experimental and modeling phases of this study are available for download by the research community. PMID:27306137

CFD simulation and experimental validation of a GM type double inlet pulse tube refrigerator

NASA Astrophysics Data System (ADS)

Banjare, Y. P.; Sahoo, R. K.; Sarangi, S. K.

2010-04-01

Pulse tube refrigerator has the advantages of long life and low vibration over the conventional cryocoolers, such as GM and stirling coolers because of the absence of moving parts in low temperature. This paper performs a three-dimensional computational fluid dynamic (CFD) simulation of a GM type double inlet pulse tube refrigerator (DIPTR) vertically aligned, operating under a variety of thermal boundary conditions. A commercial computational fluid dynamics (CFD) software package, Fluent 6.1 is used to model the oscillating flow inside a pulse tube refrigerator. The simulation represents fully coupled systems operating in steady-periodic mode. The externally imposed boundary conditions are sinusoidal pressure inlet by user defined function at one end of the tube and constant temperature or heat flux boundaries at the external walls of the cold-end heat exchangers. The experimental method to evaluate the optimum parameters of DIPTR is difficult. On the other hand, developing a computer code for CFD analysis is equally complex. The objectives of the present investigations are to ascertain the suitability of CFD based commercial package, Fluent for study of energy and fluid flow in DIPTR and to validate the CFD simulation results with available experimental data. The general results, such as the cool down behaviours of the system, phase relation between mass flow rate and pressure at cold end, the temperature profile along the wall of the cooler and refrigeration load are presented for different boundary conditions of the system. The results confirm that CFD based Fluent simulations are capable of elucidating complex periodic processes in DIPTR. The results also show that there is an excellent agreement between CFD simulation results and experimental results.

Modeling and experimental result analysis for high-power VECSELs

NASA Astrophysics Data System (ADS)

Zakharian, Aramais R.; Hader, Joerg; Moloney, Jerome V.; Koch, Stephan W.; Lutgen, Stephan; Brick, Peter; Albrecht, Tony; Grotsch, Stefan; Luft, Johann; Spath, Werner

2003-06-01

We present a comparison of experimental and microscopically based model results for optically pumped vertical external cavity surface emitting semiconductor lasers. The quantum well gain model is based on a quantitative ab-initio approach that allows calculation of a complex material susceptibility dependence on the wavelength, carrier density and lattice temperature. The gain model is coupled to the macroscopic thermal transport, spatially resolved in both the radial and longitudinal directions, with temperature and carrier density dependent pump absorption. The radial distribution of the refractive index and gain due to temperature variation are computed. Thermal managment issues, highlighted by the experimental data, are discussed. Experimental results indicate a critical dependence of the input power, at which thermal roll-over occurs, on the thermal resistance of the device. This requires minimization of the substrate thickness and optimization of the design and placement of the heatsink. Dependence of the model results on the radiative and non-radiative carrier recombination lifetimes and cavity losses are evaluated.

Microglial activation and the nitric oxide/cGMP/PKG pathway underlie enhanced neuronal vulnerability to mitochondrial dysfunction in experimental multiple sclerosis.

PubMed

Mancini, Andrea; Tantucci, Michela; Mazzocchetti, Petra; de Iure, Antonio; Durante, Valentina; Macchioni, Lara; Giampà, Carmela; Alvino, Alessandra; Gaetani, Lorenzo; Costa, Cinzia; Tozzi, Alessandro; Calabresi, Paolo; Di Filippo, Massimiliano

2018-05-01

During multiple sclerosis (MS), a close link has been demonstrated to occur between inflammation and neuro-axonal degeneration, leading to the hypothesis that immune mechanisms may promote neurodegeneration, leading to irreversible disease progression. Energy deficits and inflammation-driven mitochondrial dysfunction seem to be involved in this process. In this work we investigated, by the use of striatal electrophysiological field-potential recordings, if the inflammatory process associated with experimental autoimmune encephalomyelitis (EAE) is able to influence neuronal vulnerability to the blockade of mitochondrial complex IV, a crucial component for mitochondrial activity responsible of about 90% of total cellular oxygen consumption. We showed that during the acute relapsing phase of EAE, neuronal susceptibility to mitochondrial complex IV inhibition is markedly enhanced. This detrimental effect was counteracted by the pharmacological inhibition of microglia, of nitric oxide (NO) synthesis and its intracellular pathway (involving soluble guanylyl cyclase, sGC, and protein kinase G, PKG). The obtained results suggest that mitochondrial complex IV exerts an important role in maintaining neuronal energetic homeostasis during EAE. The pathological processes associated with experimental MS, and in particular the activation of microglia and of the NO pathway, lead to an increased neuronal vulnerability to mitochondrial complex IV inhibition, representing promising pharmacological targets. Copyright © 2018 Elsevier Inc. All rights reserved.

Modelling excitonic-energy transfer in light-harvesting complexes

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

Kramer, Tobias; Kreisbeck, Christoph

The theoretical and experimental study of energy transfer in photosynthesis has revealed an interesting transport regime, which lies at the borderline between classical transport dynamics and quantum-mechanical interference effects. Dissipation is caused by the coupling of electronic degrees of freedom to vibrational modes and leads to a directional energy transfer from the antenna complex to the target reaction-center. The dissipative driving is robust and does not rely on fine-tuning of specific vibrational modes. For the parameter regime encountered in the biological systems new theoretical tools are required to directly compare theoretical results with experimental spectroscopy data. The calculations require tomore » utilize massively parallel graphics processor units (GPUs) for efficient and exact computations.« less

Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex

NASA Astrophysics Data System (ADS)

Zúñiga, César; Oyarzún, Diego P.; Martin-Transaco, Rudy; Yáñez-S, Mauricio; Tello, Alejandra; Fuentealba, Mauricio; Cantero-López, Plinio; Arratia-Pérez, Ramiro

2017-11-01

In this work, new fac-Re(CO)3(PyCOOH)2Cl from isonicotinic acid ligand has been prepared. The complex was characterized by structural (single-crystal X-ray diffraction), elemental analysis and spectroscopic (FTIR, NMR, UV-vis spectroscopy) methods. DFT and TDDFT calculations were performed to obtain the electronic transitions involved in their UV-Vis spectrum. The excitation energies agree with the experimental results. The TDDFT calculations suggest that experimental mixed absorption bands at 270 and 314 nm could be assigned to (MLCT-LLCT)/MLCT transitions. Natural Bond Orbitals (NBO) approach has enabled studying the effects of bonding interactions. E(2) energies confirm the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule.

Measuring the complex admittance and tunneling rate of a germanium hut wire hole quantum dot

NASA Astrophysics Data System (ADS)

Li, Yan; Li, Shu-Xiao; Gao, Fei; Li, Hai-Ou; Xu, Gang; Wang, Ke; Liu, He; Cao, Gang; Xiao, Ming; Wang, Ting; Zhang, Jian-Jun; Guo, Guo-Ping

2018-05-01

We investigate the microwave reflectometry of an on-chip reflection line cavity coupled to a Ge hut wire hole quantum dot. The amplitude and phase responses of the cavity can be used to measure the complex admittance and evaluate the tunneling rate of the quantum dot, even in the region where transport signal through the quantum dot is too small to be measured by conventional direct transport means. The experimental observations are found to be in good agreement with a theoretical model of the hybrid system based on cavity frequency shift and linewidth shift. Our experimental results take the first step towards fast and sensitive readout of charge and spin states in Ge hut wire hole quantum dot.

Nonlinear Dynamic Characteristics of Oil-in-Water Emulsions

NASA Astrophysics Data System (ADS)

Yin, Zhaoqi; Han, Yunfeng; Ren, Yingyu; Yang, Qiuyi; Jin, Ningde

2016-08-01

In this article, the nonlinear dynamic characteristics of oil-in-water emulsions under the addition of surfactant were experimentally investigated. Firstly, based on the vertical upward oil-water two-phase flow experiment in 20 mm inner diameter (ID) testing pipe, dynamic response signals of oil-in-water emulsions were recorded using vertical multiple electrode array (VMEA) sensor. Afterwards, the recurrence plot (RP) algorithm and multi-scale weighted complexity entropy causality plane (MS-WCECP) were employed to analyse the nonlinear characteristics of the signals. The results show that the certainty is decreasing and the randomness is increasing with the increment of surfactant concentration. This article provides a novel method for revealing the nonlinear dynamic characteristics, complexity, and randomness of oil-in-water emulsions with experimental measurement signals.

Proteins feel more than they see: fine-tuning of binding affinity by properties of the non-interacting surface.

PubMed

Kastritis, Panagiotis L; Rodrigues, João P G L M; Folkers, Gert E; Boelens, Rolf; Bonvin, Alexandre M J J

2014-07-15

Protein-protein complexes orchestrate most cellular processes such as transcription, signal transduction and apoptosis. The factors governing their affinity remain elusive however, especially when it comes to describing dissociation rates (koff). Here we demonstrate that, next to direct contributions from the interface, the non-interacting surface (NIS) also plays an important role in binding affinity, especially polar and charged residues. Their percentage on the NIS is conserved over orthologous complexes indicating an evolutionary selection pressure. Their effect on binding affinity can be explained by long-range electrostatic contributions and surface-solvent interactions that are known to determine the local frustration of the protein complex surface. Including these in a simple model significantly improves the affinity prediction of protein complexes from structural models. The impact of mutations outside the interacting surface on binding affinity is supported by experimental alanine scanning mutagenesis data. These results enable the development of more sophisticated and integrated biophysical models of binding affinity and open new directions in experimental control and modulation of biomolecular interactions. Copyright © 2014. Published by Elsevier Ltd.

Modeling the assembly order of multimeric heteroprotein complexes

PubMed Central

Esquivel-Rodriguez, Juan; Terashi, Genki; Christoffer, Charles; Shin, Woong-Hee

2018-01-01

Protein-protein interactions are the cornerstone of numerous biological processes. Although an increasing number of protein complex structures have been determined using experimental methods, relatively fewer studies have been performed to determine the assembly order of complexes. In addition to the insights into the molecular mechanisms of biological function provided by the structure of a complex, knowing the assembly order is important for understanding the process of complex formation. Assembly order is also practically useful for constructing subcomplexes as a step toward solving the entire complex experimentally, designing artificial protein complexes, and developing drugs that interrupt a critical step in the complex assembly. There are several experimental methods for determining the assembly order of complexes; however, these techniques are resource-intensive. Here, we present a computational method that predicts the assembly order of protein complexes by building the complex structure. The method, named Path-LzerD, uses a multimeric protein docking algorithm that assembles a protein complex structure from individual subunit structures and predicts assembly order by observing the simulated assembly process of the complex. Benchmarked on a dataset of complexes with experimental evidence of assembly order, Path-LZerD was successful in predicting the assembly pathway for the majority of the cases. Moreover, when compared with a simple approach that infers the assembly path from the buried surface area of subunits in the native complex, Path-LZerD has the strong advantage that it can be used for cases where the complex structure is not known. The path prediction accuracy decreased when starting from unbound monomers, particularly for larger complexes of five or more subunits, for which only a part of the assembly path was correctly identified. As the first method of its kind, Path-LZerD opens a new area of computational protein structure modeling and will be an indispensable approach for studying protein complexes. PMID:29329283

Modeling the assembly order of multimeric heteroprotein complexes.

PubMed

Peterson, Lenna X; Togawa, Yoichiro; Esquivel-Rodriguez, Juan; Terashi, Genki; Christoffer, Charles; Roy, Amitava; Shin, Woong-Hee; Kihara, Daisuke

2018-01-01

Protein-protein interactions are the cornerstone of numerous biological processes. Although an increasing number of protein complex structures have been determined using experimental methods, relatively fewer studies have been performed to determine the assembly order of complexes. In addition to the insights into the molecular mechanisms of biological function provided by the structure of a complex, knowing the assembly order is important for understanding the process of complex formation. Assembly order is also practically useful for constructing subcomplexes as a step toward solving the entire complex experimentally, designing artificial protein complexes, and developing drugs that interrupt a critical step in the complex assembly. There are several experimental methods for determining the assembly order of complexes; however, these techniques are resource-intensive. Here, we present a computational method that predicts the assembly order of protein complexes by building the complex structure. The method, named Path-LzerD, uses a multimeric protein docking algorithm that assembles a protein complex structure from individual subunit structures and predicts assembly order by observing the simulated assembly process of the complex. Benchmarked on a dataset of complexes with experimental evidence of assembly order, Path-LZerD was successful in predicting the assembly pathway for the majority of the cases. Moreover, when compared with a simple approach that infers the assembly path from the buried surface area of subunits in the native complex, Path-LZerD has the strong advantage that it can be used for cases where the complex structure is not known. The path prediction accuracy decreased when starting from unbound monomers, particularly for larger complexes of five or more subunits, for which only a part of the assembly path was correctly identified. As the first method of its kind, Path-LZerD opens a new area of computational protein structure modeling and will be an indispensable approach for studying protein complexes.

Predicting protein complexes from weighted protein-protein interaction graphs with a novel unsupervised methodology: Evolutionary enhanced Markov clustering.

PubMed

Theofilatos, Konstantinos; Pavlopoulou, Niki; Papasavvas, Christoforos; Likothanassis, Spiros; Dimitrakopoulos, Christos; Georgopoulos, Efstratios; Moschopoulos, Charalampos; Mavroudi, Seferina

2015-03-01

Proteins are considered to be the most important individual components of biological systems and they combine to form physical protein complexes which are responsible for certain molecular functions. Despite the large availability of protein-protein interaction (PPI) information, not much information is available about protein complexes. Experimental methods are limited in terms of time, efficiency, cost and performance constraints. Existing computational methods have provided encouraging preliminary results, but they phase certain disadvantages as they require parameter tuning, some of them cannot handle weighted PPI data and others do not allow a protein to participate in more than one protein complex. In the present paper, we propose a new fully unsupervised methodology for predicting protein complexes from weighted PPI graphs. The proposed methodology is called evolutionary enhanced Markov clustering (EE-MC) and it is a hybrid combination of an adaptive evolutionary algorithm and a state-of-the-art clustering algorithm named enhanced Markov clustering. EE-MC was compared with state-of-the-art methodologies when applied to datasets from the human and the yeast Saccharomyces cerevisiae organisms. Using public available datasets, EE-MC outperformed existing methodologies (in some datasets the separation metric was increased by 10-20%). Moreover, when applied to new human datasets its performance was encouraging in the prediction of protein complexes which consist of proteins with high functional similarity. In specific, 5737 protein complexes were predicted and 72.58% of them are enriched for at least one gene ontology (GO) function term. EE-MC is by design able to overcome intrinsic limitations of existing methodologies such as their inability to handle weighted PPI networks, their constraint to assign every protein in exactly one cluster and the difficulties they face concerning the parameter tuning. This fact was experimentally validated and moreover, new potentially true human protein complexes were suggested as candidates for further validation using experimental techniques. Copyright © 2015 Elsevier B.V. All rights reserved.

The perception of complex tones by a false killer whale (Pseudorca crassidens).

PubMed

Yuen, Michelle M L; Nachtigall, Paul E; Breese, Marlee; Vlachos, Stephanie A

2007-03-01

Complex tonal whistles are frequently produced by some odontocete species. However, no experimental evidence exists regarding the detection of complex tones or the discrimination of harmonic frequencies by a marine mammal. The objectives of this investigation were to examine the ability of a false killer whale to discriminate pure tones from complex tones and to determine the minimum intensity level of a harmonic tone required for the whale to make the discrimination. The study was conducted with a go/no-go modified staircase procedure. The different stimuli were complex tones with a fundamental frequency of 5 kHz with one to five harmonic frequencies. The results from this complex tone discrimination task demonstrated: (1) that the false killer whale was able to discriminate a 5 kHz pure tone from a complex tone with up to five harmonics, and (2) that discrimination thresholds or minimum intensity levels exist for each harmonic combination measured. These results indicate that both frequency level and harmonic content may have contributed to the false killer whale's discrimination of complex tones.

Structural, spectral analysis and DNA studies of heterocyclic thiosemicarbazone ligand and its Cr(III), Fe(III), Co(II) Hg(II), and U(VI) complexes

NASA Astrophysics Data System (ADS)

Yousef, T. A.; Abu El-Reash, G. M.; El Morshedy, R. M.

2013-08-01

The paper presents a combined experimental and computational study of novel Cr(III), Fe(III), Co(II), Hg(II) and U(VI) complexes of (E)-2-((3-hydroxynaphthalen-2-yl)methylene)-N-(pyridin-2-yl)hydrazinecarbothioamide (H2L). The ligand and its complexes have been characterized by elemental analyses, spectral (IR, UV-vis, 1H NMR and 13C NMR), magnetic and thermal studies. IR spectra show that H2L is coordinated to the metal ions in a mononegative bi or tri manner. The structures are suggested to be octahedral for all complexes except Hg(II) complex is tetrahedral. Theoretical calculations have been performed to obtain IR spectra of ligand and its complexes using AM1, MM, Zindo/1, MM+ and PM3, methods. Satisfactory theoretical-experimental agreements were achieved by MM method for the ligand and PM3 for its complexes. DOS calculations carried out by MM (ADF) method for ligand Hg complex from which we concluded that the thiol form of the ligand is more active than thione form and this explains that the most complexation take place in that form. The calculated IR vibrations of the metal complexes, using the PM3 method was the nearest method for the experimental data, and it could be used for all complexes. Also, valuable information are obtained from calculation of molecular parameters for all compounds carried out by the previous methods of calculation (electronegativity of the coordination sites, net dipole moment of the metal complexes, values of heat of formation and binding energy) which approved that the complexes are more stable than ligand. The low value of ΔE could be expected to indicate H2L molecule has high inclination to bind with the metal ions. Furthermore, the kinetic and thermodynamic parameters for the different decomposition steps were calculated using the Coats-Redfern and Horowitz-Metzger methods. Finally, the biochemical studies showed that, complex 2, 4 have powerful and complete degradation effect on DNA. For the foremost majority of cases the activity of the ligand is greatly enhanced by the presence of a metal ion. Thus presented results may be useful in design new more active or specific structures.

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

NASA Technical Reports Server (NTRS)

Castelli, Michael G.

1990-01-01

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

Charge-Transfer Complexes and Photochemistry of Ozone with Ferrocene and n-Butylferrocene: A UV-vis Matrix-Isolation Study.

PubMed

Pinelo, Laura F; Kugel, Roger W; Ault, Bruce S

2015-10-15

The reactions of ozone with ferrocene (cp2Fe) and with n-butylferrocene (n-butyl cp2Fe) were studied using matrix isolation, UV-vis spectroscopy, and theoretical calculations. The codeposition of cp2Fe with O3 and of n-butyl cp2Fe with O3 into an argon matrix led to the production of 1:1 charge-transfer complexes with absorptions at 765 and 815 nm, respectively. These absorptions contribute to the green matrix color observed upon initial deposition. The charge-transfer complexes underwent photochemical reactions upon irradiation with red light (λ ≥ 600 nm). Theoretical UV-vis spectra of the charge-transfer complexes and photochemical products were calculated using TD-DFT at the B3LYP/6-311G++(d,2p) level of theory. The calculated UV-vis spectra were in good agreement with the experimental results. MO analysis of these long-wavelength transitions showed them to be n→ π* on the ozone subunit in the complex and indicated that the formation of the charge-transfer complex between ozone and cp2Fe or n-butyl cp2Fe affects how readily the π* orbital on O3 is populated when red light (λ ≥ 600 nm) is absorbed. 1:1 complexes of cp2Fe and n-butyl cp2Fe with O2 were also observed experimentally and calculated theoretically. These results support and enhance previous infrared studies of the mechanism of photooxidation of ferrocene by ozone, a reaction that has considerable significance for the formation of iron oxide thin films for a range of applications.

A complex-lamellar description of boundary layer transition

NASA Astrophysics Data System (ADS)

Kolla, Maureen Louise

Flow transition is important, in both practical and phenomenological terms. However, there is currently no method for identifying the spatial locations associated with transition, such as the start and end of intermittency. The concept of flow stability and experimental correlations have been used, however, flow stability only identifies the location where disturbances begin to grow in the laminar flow and experimental correlations can only give approximations as measuring the start and end of intermittency is difficult. Therefore, the focus of this work is to construct a method to identify the start and end of intermittency, for a natural boundary layer transition and a separated flow transition. We obtain these locations by deriving a complex-lamellar description of the velocity field that exists between a fully laminar and fully turbulent boundary condition. Mathematically, this complex-lamellar decomposition, which is constructed from the classical Darwin-Lighthill-Hawthorne drift function and the transport of enstrophy, describes the flow that exists between the fully laminar Pohlhausen equations and Prandtl's fully turbulent one seventh power law. We approximate the difference in enstrophy density between the boundary conditions using a power series. The slope of the power series is scaled by using the shape of the universal intermittency distribution within the intermittency region. We solve the complex-lamellar decomposition of the velocity field along with the slope of the difference in enstrophy density function to determine the location of the laminar and turbulent boundary conditions. Then from the difference in enstrophy density function we calculate the start and end of intermittency. We perform this calculation on a natural boundary layer transition over a flat plate for zero pressure gradient flow and for separated shear flow over a separation bubble. We compare these results to existing experimental results and verify the accuracy of our transition model.

Seeking potential anticonvulsant agents that target GABAA receptors using experimental and theoretical procedures

NASA Astrophysics Data System (ADS)

Saavedra-Vélez, Margarita Virginia; Correa-Basurto, José; Matus, Myrna H.; Gasca-Pérez, Eloy; Bello, Martiniano; Cuevas-Hernández, Roberto; García-Rodríguez, Rosa Virginia; Trujillo-Ferrara, José; Ramos-Morales, Fernando Rafael

2014-12-01

The aim of this study was to identify compounds that possess anticonvulsant activity by using a pentylenetetrazol (PTZ)-induced seizure model. Theoretical studies of a set of ligands, explored the binding affinities of the ligands for the GABAA receptor (GABAAR), including some benzodiazepines. The ligands satisfy the Lipinski rules and contain a pharmacophore core that has been previously reported to be a GABAAR activator. To select the ligands with the best physicochemical properties, all of the compounds were analyzed by quantum mechanics and the energies of the highest occupied molecular orbital and lowest unoccupied molecular orbital were determined. Docking calculations between the ligands and the GABAAR were used to identify the complexes with the highest Gibbs binding energies. The identified compound D1 (dibenzo( b,f)(1,4)diazocine-6,11(5H,12H)-dione) was synthesized, experimentally tested, and the GABAAR-D1 complex was submitted to 12-ns-long molecular dynamics (MD) simulations to corroborate the binding conformation obtained by docking techniques. MD simulations were also used to analyze the decomposition of the Gibbs binding energy of the residues involved in the stabilization of the complex. To validate our theoretical results, molecular docking and MD simulations were also performed for three reference compounds that are currently in commercial use: clonazepam (CLZ), zolpidem and eszopiclone. The theoretical results show that the GABAAR-D1, and GABAAR-CLZ complexes bind to the benzodiazepine binding site, share a similar map of binding residues, and have similar Gibbs binding energies and entropic components. Experimental studies using a PTZ-induced seizure model showed that D1 possesses similar activity to CLZ, which corroborates the predicted binding free energy identified by theoretical calculations.

Multi-frequency complex network from time series for uncovering oil-water flow structure.

PubMed

Gao, Zhong-Ke; Yang, Yu-Xuan; Fang, Peng-Cheng; Jin, Ning-De; Xia, Cheng-Yi; Hu, Li-Dan

2015-02-04

Uncovering complex oil-water flow structure represents a challenge in diverse scientific disciplines. This challenge stimulates us to develop a new distributed conductance sensor for measuring local flow signals at different positions and then propose a novel approach based on multi-frequency complex network to uncover the flow structures from experimental multivariate measurements. In particular, based on the Fast Fourier transform, we demonstrate how to derive multi-frequency complex network from multivariate time series. We construct complex networks at different frequencies and then detect community structures. Our results indicate that the community structures faithfully represent the structural features of oil-water flow patterns. Furthermore, we investigate the network statistic at different frequencies for each derived network and find that the frequency clustering coefficient enables to uncover the evolution of flow patterns and yield deep insights into the formation of flow structures. Current results present a first step towards a network visualization of complex flow patterns from a community structure perspective.

Biochemical investigation of yttrium(III) complex containing 1,10-phenanthroline: DNA binding and antibacterial activity.

PubMed

Khorasani-Motlagh, Mozhgan; Noroozifar, Meissam; Moodi, Asieh; Niroomand, Sona

2013-03-05

Characterization of the interaction between yttrium(III) complex containing 1,10-phenanthroline as ligand, [Y(phen)2Cl(OH2)3]Cl2⋅H2O, and DNA has been carried out by UV absorption, fluorescence spectra and viscosity measurements in order to investigate binding mode. The experimental results indicate that the yttrium(III) complex binds to DNA and absorption is decreasing in charge transfer band with the increase in amount of DNA. The binding constant (Kb) at different temperatures as well as thermodynamic parameters, enthalpy change (ΔH°) and entropy change (ΔS°), were calculated according to relevant fluorescent data and Vant' Hoff equation. The results of interaction mechanism studies, suggested that groove binding plays a major role in the binding of the complex and DNA. The activity of yttrium(III) complex against some bacteria was tested and antimicrobial screening tests shown growth inhibitory activity in the presence of yttrium(III) complex. Copyright © 2013 Elsevier B.V. All rights reserved.

Hydrous partial melting in the sheeted dike complex at fast spreading ridges: experimental and natural observations

NASA Astrophysics Data System (ADS)

France, Lydéric; Koepke, Juergen; Ildefonse, Benoit; Cichy, Sarah B.; Deschamps, Fabien

2010-11-01

In ophiolites and in present-day oceanic crust formed at fast spreading ridges, oceanic plagiogranites are commonly observed at, or close to the base of the sheeted dike complex. They can be produced either by differentiation of mafic melts, or by hydrous partial melting of the hydrothermally altered sheeted dikes. In addition, the hydrothermally altered base of the sheeted dike complex, which is often infiltrated by plagiogranitic veins, is usually recrystallized into granoblastic dikes that are commonly interpreted as a result of prograde granulitic metamorphism. To test the anatectic origin of oceanic plagiogranites, we performed melting experiments on a natural hydrothermally altered dike, under conditions that match those prevailing at the base of the sheeted dike complex. All generated melts are water saturated, transitional between tholeiitic and calc-alkaline, and match the compositions of oceanic plagiogranites observed close to the base of the sheeted dike complex. Newly crystallized clinopyroxene and plagioclase have compositions that are characteristic of the same minerals in granoblastic dikes. Published silicic melt compositions obtained in classical MORB fractionation experiments also broadly match the compositions of oceanic plagiogranites; however, the compositions of the coexisting experimental minerals significantly deviate from those of the granoblastic dikes. Our results demonstrate that hydrous partial melting is a likely common process in the root zone of the sheeted dike complex, starting at temperatures exceeding 850°C. The newly formed melt can either crystallize to form oceanic plagiogranites or may be recycled within the melt lens resulting in hybridized and contaminated MORB melts. It represents the main MORB crustal contamination process. The residue after the partial melting event is represented by the granoblastic dikes. Our results support a model with a dynamic melt lens that has the potential to trigger hydrous partial melting reactions in the previously hydrothermally altered sheeted dikes. A new thermometer using the Al content of clinopyroxene is also elaborated.

Lutzomyia Longipalpis is a Species Complex: Genetic Divergence and Interspecific Hybrid Sterility Among Three Populations

DTIC Science & Technology

1993-01-01

FUNDING NUMBERS Lutzomyia Longipalpis is a Species Complex:Genetic Divergence and Interspecific Hybrid Sterility Among Three 6. AUTHOR(S) Populations...genus Lutzomyia . Between 7% and 22% of the loci studied were diagnostic for any two of the colony,-populations. Experimental hybridization between...our results to natural populations. 14. SUBJECT TERMS UES 1S. NUMBER Of PAGlE Lutzomyia longipalpis, Leishmania donovani chagasi 16. PRICE CODE 17

Chemical synthesis of water-soluble, chiral conducting-polymer complexes

DOEpatents

Wang, Hsing-Lin; McCarthy, Patrick A.; Yang, Sze Cheng

2003-01-01

The template-guided synthesis of water-soluble, chiral conducting polymer complexes is described. Synthesis of water-soluble polyaniline complexes is achieved by carefully controlling the experimental parameters such as; acid concentration, ionic strength, monomer/template ratio, total reagent concentration, and order of reagent addition. Chiral (helical) polyaniline complexes can be synthesized by addition of a chiral inducing agent (chiral acid) prior to polymerization, and the polyaniline helix can be controlled by the addition of the (+) or (-) form of the chiral acid. Moreover the quantity of chiral acid and the salt content has a significant impact on the degree of chirality in the final polymer complexes. The polyaniline and the template have been found to be mixed at the molecular level which results in chiral complexes that are robust through repeated doping and dedoping cycles.

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

Dolmashkin, A A; Dubrovskii, V A; Zabenkov, I V

The possibility is demonstrated to determine the human blood group by recording the scattering of laser radiation with the help of the digital imaging method. It is experimentally shown that the action of a standing ultrasound wave leads to acceleration of the agglutination reaction of red blood cells, to formation of larger immune complexes of red blood cells, and, as a consequence, to acceleration of their sedimentation. In the absence of agglutination of red blood cells the ultrasound does not enhance the relevant processes. This difference in the results of ultrasound action on the mixture of blood and serum allowsmore » a method of blood typing to be offered. Theoretical modelling of the technique of the practical blood typing, carried out on the basis of the elastic light scattering theory, agrees well with the experimental results, which made it possible to plan further improvement of the proposed method. The studies of specific features of sedimentation of red blood cells and their immune complexes were aimed at the optimisation of the sample preparation, i.e., at the search for such experimental conditions that provide the maximal resolution of the method and the device for registering the reaction of red blood cells agglutination. The results of the study may be used in designing the instrumentation for blood group assessment in humans.« less

Thermochemistry of Alane Complexes for Hydrogen Storage: A Theoretical and Experimental Investigation

PubMed Central

2011-01-01

Knowledge of the relative stabilities of alane (AlH3) complexes with electron donors is essential for identifying hydrogen storage materials for vehicular applications that can be regenerated by off-board methods; however, almost no thermodynamic data are available to make this assessment. To fill this gap, we employed the G4(MP2) method to determine heats of formation, entropies, and Gibbs free energies of formation for 38 alane complexes with NH3−nRn (R = Me, Et; n = 0−3), pyridine, pyrazine, triethylenediamine (TEDA), quinuclidine, OH2−nRn (R = Me, Et; n = 0−2), dioxane, and tetrahydrofuran (THF). Monomer, bis, and selected dimer complex geometries were considered. Using these data, we computed the thermodynamics of the key formation and dehydrogenation reactions that would occur during hydrogen delivery and alane regeneration, from which trends in complex stability were identified. These predictions were tested by synthesizing six amine−alane complexes involving trimethylamine, triethylamine, dimethylethylamine, TEDA, quinuclidine, and hexamine and obtaining upper limits of ΔG° for their formation from metallic aluminum. Combining these computational and experimental results, we establish a criterion for complex stability relevant to hydrogen storage that can be used to assess potential ligands prior to attempting synthesis of the alane complex. On the basis of this, we conclude that only a subset of the tertiary amine complexes considered and none of the ether complexes can be successfully formed by direct reaction with aluminum and regenerated in an alane-based hydrogen storage system. PMID:22962624

MDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectories

PubMed Central

2014-01-01

Background Molecular Dynamics (MD) simulations of protein complexes suffer from the lack of specific tools in the analysis step. Analyses of MD trajectories of protein complexes indeed generally rely on classical measures, such as the RMSD, RMSF and gyration radius, conceived and developed for single macromolecules. As a matter of fact, instead, researchers engaged in simulating the dynamics of a protein complex are mainly interested in characterizing the conservation/variation of its biological interface. Results On these bases, herein we propose a novel approach to the analysis of MD trajectories or other conformational ensembles of protein complexes, MDcons, which uses the conservation of inter-residue contacts at the interface as a measure of the similarity between different snapshots. A "consensus contact map" is also provided, where the conservation of the different contacts is drawn in a grey scale. Finally, the interface area of the complex is monitored during the simulations. To show its utility, we used this novel approach to study two protein-protein complexes with interfaces of comparable size and both dominated by hydrophilic interactions, but having binding affinities at the extremes of the experimental range. MDcons is demonstrated to be extremely useful to analyse the MD trajectories of the investigated complexes, adding important insight into the dynamic behavior of their biological interface. Conclusions MDcons specifically allows the user to highlight and characterize the dynamics of the interface in protein complexes and can thus be used as a complementary tool for the analysis of MD simulations of both experimental and predicted structures of protein complexes. PMID:25077693

The roles of 4f- and 5f-orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study

DOE PAGES

Lukens, Wayne W.; Speldrich, Manfred; Yang, Ping; ...

2016-05-31

The electronic structures of 4f 3/5f 3 Cp" 3M and Cp" 3M·alkylisocyanide complexes, where Cp" is 1,3-bis-(trimethylsilyl)cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal–ligand interactions. While the f-orbital splitting in many lanthanide complexes has been reported in detail, experimental determination of the f-orbital splitting in actinide complexes remains rare in systems other than halide and oxide compounds, since the experimental approach, crystal field analysis, is generally significantly more difficult for actinide complexes than for lanthanide complexes. In this study, a set of analogous neodymium(III) and uranium(III) tris-cyclopentadienylmore » complexes and their isocyanide adducts was characterized by electron paramagnetic resonance (EPR) spectroscopy and magnetic susceptibility. The crystal field model was parameterized by combined fitting of EPR and susceptibility data, yielding an accurate description of f-orbital splitting. The isocyanide derivatives were also studied using density functional theory, resulting in f-orbital splitting that is consistent with crystal field fitting, and by multi-reference wavefunction calculations that support the electronic structure analysis derived from the crystal-field calculations. The results highlight that the 5f-orbitals, but not the 4f-orbitals, are significantly involved in bonding to the isocyanide ligands. The main interaction between isocyanide ligand and the metal center is a σ-bond, with additional 5f to π* donation for the uranium complexes. As a result, while interaction with the isocyanide π*-orbitals lowers the energies of the 5f xz2 and 5f yz2-orbitals, spin–orbit coupling greatly reduces the population of 5f xz2 and 5f yz2 in the ground state.« less

A complex network approach for nanoparticle agglomeration analysis in nanoscale images

NASA Astrophysics Data System (ADS)

Machado, Bruno Brandoli; Scabini, Leonardo Felipe; Margarido Orue, Jonatan Patrick; de Arruda, Mauro Santos; Goncalves, Diogo Nunes; Goncalves, Wesley Nunes; Moreira, Raphaell; Rodrigues-Jr, Jose F.

2017-02-01

Complex networks have been widely used in science and technology because of their ability to represent several systems. One of these systems is found in Biochemistry, in which the synthesis of new nanoparticles is a hot topic. However, the interpretation of experimental results in the search of new nanoparticles poses several challenges. This is due to the characteristics of nanoparticle images and due to their multiple intricate properties; one property of recurrent interest is the agglomeration of particles. Addressing this issue, this paper introduces an approach that uses complex networks to detect and describe nanoparticle agglomerates so to foster easier and more insightful analyses. In this approach, each detected particle in an image corresponds to a vertice and the distances between the particles define a criterion for creating edges. Edges are created if the distance is smaller than a radius of interest. Once this network is set, we calculate several discrete measures able to reveal the most outstanding agglomerates in a nanoparticle image. Experimental results using images of scanning tunneling microscopy (STM) of gold nanoparticles demonstrated the effectiveness of the proposed approach over several samples, as reflected by the separability between particles in three usual settings. The results also demonstrated efficacy for both convex and non-convex agglomerates.

Monte Carlo simulations of flexible polyanions complexing with whey proteins at their isoelectric point.

PubMed

de Vries, R

2004-02-15

Electrostatic complexation of flexible polyanions with the whey proteins alpha-lactalbumin and beta-lactoglobulin is studied using Monte Carlo simulations. The proteins are considered at their respective isoelectric points. Discrete charges on the model polyelectrolytes and proteins interact through Debye-Huckel potentials. Protein excluded volume is taken into account through a coarse-grained model of the protein shape. Consistent with experimental results, it is found that alpha-lactalbumin complexes much more strongly than beta-lactoglobulin. For alpha-lactalbumin, strong complexation is due to localized binding to a single large positive "charge patch," whereas for beta-lactoglobulin, weak complexation is due to diffuse binding to multiple smaller charge patches. Copyright 2004 American Institute of Physics

Role of Fe(III)-carboxylates in AMZ photodegradation: A response surface study based on a Doehlert experimental design.

PubMed

Graça, Cátia A L; Correia de Velosa, Adriana; Teixeira, Antonio Carlos S C

2017-10-01

Photochemical redox reactions of Fe(III) complexes in surface waters are important sources of radical species, therefore contributing to the sunlight-driven elimination of waterborne recalcitrant contaminants. In this study, the effects of three Fe(III)-carboxylates (i.e., oxalate, citrate, and tartrate) on the UVA photoinduced oxidation of the herbicide amicarbazone (AMZ) were investigated. A Doehlert experimental design was applied to find the Fe(III):ligand ratios and pH that achieved the fastest AMZ degradation rate. The results indicated optimal ratios of 1:10 (Fe(III):oxalate), 1:4 (Fe(III):citrate), and 1:1 (Fe(III):tartrate), with the [Fe(III)] 0 set at 0.1 mmol L -1 and the best pH found to be 3.5 for all the complexes. In addition, a statistical model that predicts the observed degradation rate constant (k obs ) as a function of pH and Fe(III):carboxylate ratio was obtained for each complex, enabling AMZ-photodegradation predictions based on these two variables. To the best of our knowledge, this is the first time that such models are proposed. Not only the pH-dependent speciation of Fe(III) in solution but also the time profiles of photogenerated OH, Fe(II), and H 2 O 2 gave appropriate support to the experimental results. Additional experiments using a sampled sewage treatment plant effluent suggest that the addition of aqua and/or Fe(III)-oxalate complexes to the matrix may also be effective for AMZ removal from natural waters in case their natural occurrence is not high enough to promote pollutant degradation. Therefore, the inclusion of Fe(III)-complexes in investigations dealing with the environmental fate of emerging pollutants in natural waterbodies is strongly recommended. Copyright © 2017 Elsevier Ltd. All rights reserved.

Spectroscopic and Quantum Chemical Studies on low-spin FeIV=O complexes: Fe-O bonding and its contributions to reactivity

PubMed Central

Decker, Andrea; Rohde, Jan-Uwe; Klinker, Eric J.; Wong, Shaun D.; Que, Lawrence; Solomon, Edward I.

2008-01-01

High valent FeIV=O species are key intermediates in the catalytic cycles of many mononuclear non-heme iron enzymes and have been structurally defined in model systems. Variable temperature magnetic circular dichroism (VT-MCD) spectroscopy has been used to evaluate the electronic structures and in particular the Fe-O bonds of three FeIV=O (S=1) model complexes, [FeIV(O)(TMC)(NCMe)]2+, [FeIV(O)(TMC)(OC(O)CF3)]+, and [FeIV(O)(N4Py)]2+. These complexes are characterized by their strong and covalent Fe-O π-bonds. The MCD spectra show a vibronic progression in the non-bonding → π* excited state, providing the Fe-O stretching frequency and the Fe-O bond length in this excited state and quantifying the π-contribution to the total Fe-O bond. Correlation of these experimental data to reactivity shows that the [FeIV(O)(N4Py)]2+ complex, with the highest reactivity towards hydrogen-atom abstraction among the three, has the strongest Fe-O π-bond. Density Functional calculations were correlated to the data and support the experimental analysis. The strength and covalency of the Fe-O π-bond result in high oxygen character in the important frontier molecular orbitals (FMOs) for this reaction, the unoccupied β-spin d(xz/yz) orbitals, and activates these for electrophilic attack. An extension to biologically relevant FeIV=O (S=2) enzyme intermediates shows that these can perform electrophilic attack reactions along the same mechanistic pathway (π-FMO pathway) with similar reactivity, but also have an additional reaction channel involving the unoccupied α-spin d(z2) orbital (σ-FMO pathway). These studies experimentally probe the FMOs involved in the reactivity of FeIV=O (S=1) model complexes resulting in a detailed understanding of the Fe-O bond and its contributions to reactivity. PMID:18052249

A mononuclear Cu(II) complex with 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine: Synthesis, crystal structure, DNA- and BSA-binding, molecular modeling, and anticancer activity against MCF-7, A-549, and HT-29 cell lines.

PubMed

Anjomshoa, Marzieh; Hadadzadeh, Hassan; Torkzadeh-Mahani, Masoud; Fatemi, Seyed Jamilaldin; Adeli-Sardou, Mahboubeh; Rudbari, Hadi Amiri; Nardo, Viviana Mollica

2015-01-01

The copper(II) complex of 1,2,4-triazine derivatives, [Cu(dppt)2(H2O)](PF6)2(dppt is 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine), has been synthesized and fully characterized by spectroscopic methods and single crystal X-ray diffraction. The in vitro DNA-binding studies of the complex have been investigated by several methods. The results showed that the complex intercalates into the base pairs of DNA. The complex also indicated good binding propensity to BSA. The results of molecular docking and molecular dynamic simulation methods confirm the experimental results. Finally, the in vitro cytotoxicity indicate that the complex has excellent anticancer activity against the three human carcinoma cell lines, MCF-7, A-549, and HT-29, with IC50 values of 9.8, 7.80, and 4.50 μM, respectively. The microscopic analyses of the cancer cells demonstrate that the Cu(II) complex apparently induced apoptosis. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

On the complexity of neural network classifiers: a comparison between shallow and deep architectures.

PubMed

Bianchini, Monica; Scarselli, Franco

2014-08-01

Recently, researchers in the artificial neural network field have focused their attention on connectionist models composed by several hidden layers. In fact, experimental results and heuristic considerations suggest that deep architectures are more suitable than shallow ones for modern applications, facing very complex problems, e.g., vision and human language understanding. However, the actual theoretical results supporting such a claim are still few and incomplete. In this paper, we propose a new approach to study how the depth of feedforward neural networks impacts on their ability in implementing high complexity functions. First, a new measure based on topological concepts is introduced, aimed at evaluating the complexity of the function implemented by a neural network, used for classification purposes. Then, deep and shallow neural architectures with common sigmoidal activation functions are compared, by deriving upper and lower bounds on their complexity, and studying how the complexity depends on the number of hidden units and the used activation function. The obtained results seem to support the idea that deep networks actually implements functions of higher complexity, so that they are able, with the same number of resources, to address more difficult problems.

Dual mTORC2/mTORC1 targeting results in potent suppressive effects on acute myeloid leukemia (AML) progenitors*

PubMed Central

Altman, Jessica K.; Sassano, Antonella; Kaur, Surinder; Glaser, Heather; Kroczynska, Barbara; Redig, Amanda J.; Russo, Suzanne; Barr, Sharon; Platanias, Leonidas C.

2011-01-01

Purpose To determine whether mTORC2 and RI-mTORC1 complexes are present in AML cells and to examine the effects of dual mTORC2/mTORC1 inhibition on primitive AML leukemic progenitors. Experimental Design Combinations of different experimental approaches were used, including immunoblotting to detect phosphorylated/activated forms of elements of the mTOR pathway in leukemic cell lines and primary AML blasts; cell proliferation assays; direct assessment of mRNA translation in polysomal fractions of leukemic cells; and clonogenic assays in methylcellulose to evaluate leukemic progenitor colony formation. Results mTORC2 complexes are active in AML cells and play critical roles in leukemogenesis. Rapamycin insensitive (RI) mTORC1 complexes are also formed and regulate the activity of the translational repressor 4E-BP1 in AML cells. OSI-027, blocks mTORC1 and mTORC2 activities and suppresses mRNA translation of cyclin D1 and other genes that mediate proliferative responses in AML cells. Moreover, OSI-027 acts as a potent suppressor of primitive leukemic precursors from AML patients and is much more effective than rapamycin in eliciting antileukemic effects in vitro. Conclusions Dual targeting of mTORC2 and mTORC1 results in potent suppressive effects on primitive leukemic progenitors from AML patients. Inhibition of the mTOR catalytic site with OSI-027 results in suppression of both mTORC2 and RI-mTORC1 complexes and elicits much more potent antileukemic responses than selective mTORC1 targeting with rapamycin. PMID:21415215

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

NASA Astrophysics Data System (ADS)

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.

Comparison of numerical simulation and experimental data for steam-in-place sterilization

NASA Technical Reports Server (NTRS)

Young, Jack H.; Lasher, William C.

1993-01-01

A complex problem involving convective flow of a binary mixture containing a condensable vapor and noncondensable gas in a partially enclosed chamber was modelled and results compared to transient experimental values. The finite element model successfully predicted transport processes in dead-ended tubes with inside diameters of 0.4 to 1.0 cm. When buoyancy driven convective flow was dominant, temperature and mixture compositions agreed with experimental data. Data from 0.4 cm tubes indicate diffusion to be the primary air removal method in small diameter tubes and the diffusivity value in the model to be too large.

Scale Adaptive Simulation Model for the Darrieus Wind Turbine

NASA Astrophysics Data System (ADS)

Rogowski, K.; Hansen, M. O. L.; Maroński, R.; Lichota, P.

2016-09-01

Accurate prediction of aerodynamic loads for the Darrieus wind turbine using more or less complex aerodynamic models is still a challenge. One of the problems is the small amount of experimental data available to validate the numerical codes. The major objective of the present study is to examine the scale adaptive simulation (SAS) approach for performance analysis of a one-bladed Darrieus wind turbine working at a tip speed ratio of 5 and at a blade Reynolds number of 40 000. The three-dimensional incompressible unsteady Navier-Stokes equations are used. Numerical results of aerodynamic loads and wake velocity profiles behind the rotor are compared with experimental data taken from literature. The level of agreement between CFD and experimental results is reasonable.

Single- and two-phase flow in microfluidic porous media analogs based on Voronoi tessellation

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

Wu, Mengjie; Xiao, Feng; Johnson-Paben, Rebecca

2012-01-01

The objective of this study was to create a microfluidic model of complex porous media for studying single and multiphase flows. Most experimental porous media models consist of periodic geometries that lend themselves to comparison with well-developed theoretical predictions. However, most real porous media such as geological formations and biological tissues contain a degree of randomness and complexity that is not adequately represented in periodic geometries. To design an experimental tool to study these complex geometries, we created microfluidic models of random homogeneous and heterogeneous networks based on Voronoi tessellations. These networks consisted of approximately 600 grains separated by amore » highly connected network of channels with an overall porosity of 0.11 0.20. We found that introducing heterogeneities in the form of large cavities within the network changed the permeability in a way that cannot be predicted by the classical porosity-permeability relationship known as the Kozeny equation. The values of permeability found in experiments were in excellent agreement with those calculated from three-dimensional lattice Boltzmann simulations. In two-phase flow experiments of oil displacement with water we found that the surface energy of channel walls determined the pattern of water invasion, while the network topology determined the residual oil saturation. These results suggest that complex network topologies lead to fluid flow behavior that is difficult to predict based solely on porosity. The microfluidic models developed in this study using a novel geometry generation algorithm based on Voronoi tessellation are a new experimental tool for studying fluid and solute transport problems within complex porous media.« less

Dynamics of nanoparticle-protein corona complex formation: analytical results from population balance equations.

PubMed

Darabi Sahneh, Faryad; Scoglio, Caterina; Riviere, Jim

2013-01-01

Nanoparticle-protein corona complex formation involves absorption of protein molecules onto nanoparticle surfaces in a physiological environment. Understanding the corona formation process is crucial in predicting nanoparticle behavior in biological systems, including applications of nanotoxicology and development of nano drug delivery platforms. This paper extends the modeling work in to derive a mathematical model describing the dynamics of nanoparticle corona complex formation from population balance equations. We apply nonlinear dynamics techniques to derive analytical results for the composition of nanoparticle-protein corona complex, and validate our results through numerical simulations. The model presented in this paper exhibits two phases of corona complex dynamics. In the first phase, proteins rapidly bind to the free surface of nanoparticles, leading to a metastable composition. During the second phase, continuous association and dissociation of protein molecules with nanoparticles slowly changes the composition of the corona complex. Given sufficient time, composition of the corona complex reaches an equilibrium state of stable composition. We find analytical approximate formulae for metastable and stable compositions of corona complex. Our formulae are very well-structured to clearly identify important parameters determining corona composition. The dynamics of biocorona formation constitute vital aspect of interactions between nanoparticles and living organisms. Our results further understanding of these dynamics through quantitation of experimental conditions, modeling results for in vitro systems to better predict behavior for in vivo systems. One potential application would involve a single cell culture medium related to a complex protein medium, such as blood or tissue fluid.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Uptake of apoptotic leukocytes by synovial lining macrophages inhibits immune complex-mediated arthritis.

PubMed

van Lent, P L; Licht, R; Dijkman, H; Holthuysen, A E; Berden, J H; van den Berg, W B

2001-11-01

Previously we have shown that synovial lining macrophages (SLMs) determine the onset of experimental immune complex-mediated arthritis (ICA). During joint inflammation, many leukocytes undergo apoptosis, and removal of leukocytes by SLMs may regulate resolution of inflammation. In this study we investigated binding and uptake of apoptotic leukocytes by SLMs and its impact on the onset of murine experimental arthritis. We used an in vitro model to evaluate phagocytosis of apoptotic cells on chemotaxis. Phagocytosis of apoptotic thymocytes resulted in a significant decrease (58%) of chemotactic activity for polymorphonuclear neutrophils (PMNs). If apoptotic cells were injected directly into a normal murine knee joint, SLMs resulted in a prominent uptake of cells. After ICA induction, electron micrographs showed that apoptotic leukocytes were evidently present in SLMs on days 1 and 2. Injection of apoptotic leukocytes into the knee joint 1 h before induction of ICA significantly inhibited PMN infiltration into the knee joint at 24 h (61% decrease). This study indicates that uptake of apoptotic leukocytes by SLM reduces chemotactic activity and inhibits the onset of experimental arthritis. These findings indicate an important mechanism in the resolution of joint inflammation.

X-ray tomography using the full complex index of refraction.

PubMed

Nielsen, M S; Lauridsen, T; Thomsen, M; Jensen, T H; Bech, M; Christensen, L B; Olsen, E V; Hviid, M; Feidenhans'l, R; Pfeiffer, F

2012-10-07

We report on x-ray tomography using the full complex index of refraction recorded with a grating-based x-ray phase-contrast setup. Combining simultaneous absorption and phase-contrast information, the distribution of the full complex index of refraction is determined and depicted in a bivariate graph. A simple multivariable threshold segmentation can be applied offering higher accuracy than with a single-variable threshold segmentation as well as new possibilities for the partial volume analysis and edge detection. It is particularly beneficial for low-contrast systems. In this paper, this concept is demonstrated by experimental results.

Compensation Effect in the Electrical Conduction Process in Some Nucleic Acid Base Complexes with Proflavine Dye

NASA Astrophysics Data System (ADS)

Sarkar, D.; Misra, T. N.

1988-11-01

Compensation behaviour has been found in electrical conduction process in proflavine complexes with nucleic acid bases, guanine, adenine, uracil and thymine. At low dye concentrations these semiconducting complexes follow a three constant compensation equation σ(T){=}σ0'\\exp (E/2kT0)\\exp (-E/2kT), σ0' and T0 being constants for a specific base. The other notations have their usual meaning. Consistent values of these constants have been obtained by different experimental methods of evaluation. These results suggest that compensation effect has a physical origin.

Neighbor effect in complexation of a conjugated polymer.

PubMed

Sosorev, Andrey; Zapunidi, Sergey

2013-09-19

Charge-transfer complex (CTC) formation between a conjugated polymer and low-molecular-weight organic acceptor is proposed to be driven by the neighbor effect. Formation of a CTC on the polymer chain results in an increased probability of new CTC formation near the existing one. We present an analytical model for CTC distribution considering the neighbor effect, based on the principles of statistical mechanics. This model explains the experimentally observed threshold-like dependence of the CTC concentration on the acceptor content in a polymer:acceptor blend. It also allows us to evaluate binding energies of the complexes.

Polarization holograms allow highly efficient generation of complex light beams.

PubMed

Ruiz, U; Pagliusi, P; Provenzano, C; Volke-Sepúlveda, K; Cipparrone, Gabriella

2013-03-25

We report a viable method to generate complex beams, such as the non-diffracting Bessel and Weber beams, which relies on the encoding of amplitude information, in addition to phase and polarization, using polarization holography. The holograms are recorded in polarization sensitive films by the interference of a reference plane wave with a tailored complex beam, having orthogonal circular polarizations. The high efficiency, the intrinsic achromaticity and the simplicity of use of the polarization holograms make them competitive with respect to existing methods and attractive for several applications. Theoretical analysis, based on the Jones formalism, and experimental results are shown.

Orientational Order in Liquid Crystal Complexes Based on Lanthanides

NASA Astrophysics Data System (ADS)

Dobrun, L. A.; Kovshik, A. P.; Ryumtsev, E. I.; Kalinkin, A. A.

2018-04-01

In this study, we have for the first time determined the degree of an orientational order S for a series of liquid-crystal complexes based on lanthanides (Eu+3, Gd+3, Tb+3, Dy+3) with the same ligand composition in the temperature range of existence of the nematic phase by using experimental refractometry results. We have also found an even-odd alternative S as number of protons in the ions complexing agent has consecutively increased. The obtained values of S have been compared with the corresponding degrees of order of the calamite organic liquid crystals.

Lattice Boltzmann method for rain-induced overland flow

NASA Astrophysics Data System (ADS)

Ding, Yu; Liu, Haifei; Peng, Yong; Xing, Liming

2018-07-01

Complex rainfall situations can generate overland flow with complex hydrodynamic characteristics, affecting the surface configuration (i.e. sheet erosion) and environment to varying degrees. Reliable numerical simulations can provide a scientific method for the optimization of environmental management. A mesoscopic numerical method, the lattice Boltzmann method, was employed to simulate overland flows. To deal with complex rainfall, two schemes were introduced to improve the lattice Boltzmann equation and the local equilibrium function, respectively. Four typical cases with differences in rainfall, bed roughness, and slopes were selected to test the accuracy and applicability of the proposed schemes. It was found that the simulated results were in good agreement with the experimental data, analytical values, and the results produced by other models.

Decoding 2D-PAGE complex maps: relevance to proteomics.

PubMed

Pietrogrande, Maria Chiara; Marchetti, Nicola; Dondi, Francesco; Righetti, Pier Giorgio

2006-03-20

This review describes two mathematical approaches useful for decoding the complex signal of 2D-PAGE maps of protein mixtures. These methods are helpful for interpreting the large amount of data of each 2D-PAGE map by extracting all the analytical information hidden therein by spot overlapping. Here the basic theory and application to 2D-PAGE maps are reviewed: the means for extracting information from the experimental data and their relevance to proteomics are discussed. One method is based on the quantitative theory of statistical model of peak overlapping (SMO) using the spot experimental data (intensity and spatial coordinates). The second method is based on the study of the 2D-autocovariance function (2D-ACVF) computed on the experimental digitised map. They are two independent methods that are able to extract equal and complementary information from the 2D-PAGE map. Both methods permit to obtain fundamental information on the sample complexity and the separation performance and to single out ordered patterns present in spot positions: the availability of two independent procedures to compute the same separation parameters is a powerful tool to estimate the reliability of the obtained results. The SMO procedure is an unique tool to quantitatively estimate the degree of spot overlapping present in the map, while the 2D-ACVF method is particularly powerful in simply singling out the presence of order in the spot position from the complexity of the whole 2D map, i.e., spot trains. The procedures were validated by extensive numerical computation on computer-generated maps describing experimental 2D-PAGE gels of protein mixtures. Their applicability to real samples was tested on reference maps obtained from literature sources. The review describes the most relevant information for proteomics: sample complexity, separation performance, overlapping extent, identification of spot trains related to post-translational modifications (PTMs).

Experimental Simulations of Lunar Magma Ocean Crystallization: The Plot (But Not the Crust) Thickens

NASA Technical Reports Server (NTRS)

Draper, D. S.; Rapp, J. F.; Elardo, S. M.; Shearer, C. K., Jr.; Neal, C. R.

2016-01-01

Numerical models of differentiation of a global-scale lunar magma ocean (LMO) have raised as many questions as they have answered. Recent orbital missions and sample studies have provided new context for a large range of lithologies, from the comparatively magnesian "purest anorthosite" reported by to Si-rich domes and spinel-rich clasts with widespread areal distributions. In addition, the GRAIL mission provided strong constraints on lunar crustal density and average thickness. Can this increasingly complex geology be accounted for via the formation and evolution of the LMO? We have in recent years been conducting extensive sets of petrologic experiments designed to fully simulate LMO crystallization, which had not been attempted previously. Here we review the key results from these experiments, which show that LMO differentiation is more complex than initial models suggested. Several important features expected from LMO crystallization models have yet to be reproduced experimentally; combined modelling and experimental work by our group is ongoing.

Evaluation of tocopherol recovery through simulation of molecular distillation process.

PubMed

Moraes, E B; Batistella, C B; Alvarez, M E Torres; Filho, Rubens Maciel; Maciel, M R Wolf

2004-01-01

DISMOL simulator was used to determine the best possible operating conditions to guide, in future studies, experimental works. This simulator needs several physical-chemical properties and often it is very difficult to determine them because of the complexity of the involved components. Their determinations must be made through correlations and/or predictions, in order to characterize the system and calculate it. The first try is to have simulation results of a system that later can be validated with experimental data. To implement, in the simulator, the necessary parameters of complex systems is a difficult task. In this work, we aimed to determe these properties in order to evaluate the tocopherol (vitamin E) recovery using a DISMOL simulator. The raw material used was the crude deodorizer distillate of soya oil. With this procedure, it is possible to determine the best operating conditions for experimental works and to evaluate the process in the separation of new systems, analyzing the profiles obtained from these simulations for the falling film molecular distillator.

Acousto-defect interaction in irradiated and non-irradiated silicon n+-p structures

NASA Astrophysics Data System (ADS)

Olikh, O. Ya.; Gorb, A. M.; Chupryna, R. G.; Pristay-Fenenkov, O. V.

2018-04-01

The influence of ultrasound on current-voltage characteristics of non-irradiated silicon n+-p structures as well as silicon structures exposed to reactor neutrons or 60Co gamma radiation has been investigated experimentally. It has been found that the ultrasound loading of the n+-p structure leads to the reversible change of shunt resistance, carrier lifetime, and ideality factor. Specifically, considerable acoustically induced alteration of the ideality factor and the space charge region lifetime was observed in the irradiated samples. The experimental results were described by using the models of coupled defect level recombination, Shockley-Read-Hall recombination, and dislocation-induced impedance. The experimentally observed phenomena are associated with the increase in the distance between coupled defects as well as the extension of the carrier capture coefficient of complex point defects and dislocations. It has been shown that divacancies and vacancy-interstitial oxygen pairs are effectively modified by ultrasound in contrast to interstitial carbon-interstitial oxygen complexes.

Modeling out-of-plane actuation in thin-film nematic polymer networks: From chiral ribbons to auto-origami boxes via twist and topology

PubMed Central

Gimenez-Pinto, Vianney; Ye, Fangfu; Mbanga, Badel; Selinger, Jonathan V.; Selinger, Robin L. B.

2017-01-01

Various experimental and theoretical studies demonstrate that complex stimulus-responsive out-of-plane distortions such as twist of different chirality, emergence of cones, simple and anticlastic bending can be engineered and pre-programmed in a liquid crystalline rubbery material given a well-controlled director microstructure. Via 3-d finite element simulation studies, we demonstrate director-encoded chiral shape actuation in thin-film nematic polymer networks under external stimulus. Furthermore, we design two complex director fields with twisted nematic domains and nematic disclinations that encode a pattern of folds for an auto-origami box. This actuator will be flat at a reference nematic state and form four well-controlled bend distortions as orientational order changes. Device fabrication is applicable via current experimental techniques. These results are in qualitative agreement with theoretical predictions, provide insight into experimental observations, and demonstrate the value of finite element methods at the continuum level for designing and engineering liquid crystal polymeric devices. PMID:28349949

Bright-dark soliton pairs in a self-mode locking fiber laser

NASA Astrophysics Data System (ADS)

Meng, Yichang; Zhang, Shumin; Li, Hongfei; Du, Juan; Hao, Yanping; Li, Xingliang

2012-06-01

We have experimentally observed bright-dark soliton pairs in an erbium-doped fiber ring laser for the first time. This approach is different from the vector dark domain wall solitons which separate the two orthogonal linear polarization eigenstates of the laser emission. In our laser, the bright-dark soliton pairs can co-exist in any one polarization state. Numerical simulations based on the coupled complex Ginzburg-Landau equations have confirmed the experimental results.

Computational Insights into the O2-evolving complex of photosystem II

PubMed Central

Sproviero, Eduardo M.; McEvoy, James P.; Gascón, José A.; Brudvig, Gary W.; Batista, Victor S.

2009-01-01

Mechanistic investigations of the water-splitting reaction of the oxygen-evolving complex (OEC) of photosystem II (PSII) are fundamentally informed by structural studies. Many physical techniques have provided important insights into the OEC structure and function, including X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) spectroscopy as well as mass spectrometry (MS), electron paramagnetic resonance (EPR) spectroscopy and Fourier transform infrared spectroscopy applied in conjunction with mutagenesis studies. However, experimental studies have yet to yield consensus as to the exact configuration of the catalytic metal cluster and its ligation scheme. Computational modeling studies, including density functional (DFT) theory combined with quantum mechanics/molecular mechanics (QM/MM) hybrid methods for explicitly including the influence of the surrounding protein, have proposed chemically satisfactory models of the fully ligated OEC within PSII that are maximally consistent with experimental results. The inorganic core of these models is similar to the crystallographic model upon which they were based but comprises important modifications due to structural refinement, hydration and proteinaceous ligation which improve agreement with a wide range of experimental data. The computational models are useful for rationalizing spectroscopic and crystallographic results and for building a complete structure-based mechanism of water-splitting in PSII as described by the intermediate oxidation states of the OEC. This review summarizes these recent advances in QM/MM modeling of PSII within the context of recent experimental studies. PMID:18483777

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

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

Mayer, Carl R.

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

A trinuclear oxo-chromium(III) complex containing the natural flavonoid primuletin: Synthesis, characterization, and antiradical properties

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

Rocha, Reginaldo C.; Alexiou, Anamaria D.P.; Decandio, Carla C.

A new trinuclear oxo-centered chromium(III) complex with formula [Cr₃O(CH₃CO₂)₆(L)(H₂O)₂] (L = 5-hydroxyflavone, known as primuletin) was synthetized and characterized by ESI mass spectrometry, thermogravimetry, and ¹H-NMR, UV-Vis, and FTIR spectroscopies. In agreement with the experimental results, DFT calculations indicated that the flavonoid ligand is coordinated to one of the three Cr(III) centers in an O,O-bidentate mode through the 5-hydroxy/4-keto groups. In a comparative study involving the uncoordinated primuletin and its corresponding complex, systematic reactions with the free radical 2,2-diphenyl-1-picrylhydrazyl (DPPH) showed that antiradical activity increases upon complexation.

A trinuclear oxo-chromium(III) complex containing the natural flavonoid primuletin: Synthesis, characterization, and antiradical properties

DOE PAGES

Rocha, Reginaldo C.; Alexiou, Anamaria D.P.; Decandio, Carla C.; ...

2015-04-10

A new trinuclear oxo-centered chromium(III) complex with formula [Cr₃O(CH₃CO₂)₆(L)(H₂O)₂] (L = 5-hydroxyflavone, known as primuletin) was synthetized and characterized by ESI mass spectrometry, thermogravimetry, and ¹H-NMR, UV-Vis, and FTIR spectroscopies. In agreement with the experimental results, DFT calculations indicated that the flavonoid ligand is coordinated to one of the three Cr(III) centers in an O,O-bidentate mode through the 5-hydroxy/4-keto groups. In a comparative study involving the uncoordinated primuletin and its corresponding complex, systematic reactions with the free radical 2,2-diphenyl-1-picrylhydrazyl (DPPH) showed that antiradical activity increases upon complexation.

Phase solubility, 1H NMR and molecular modelling studies of bupivacaine hydrochloride complexation with different cyclodextrin derivates

NASA Astrophysics Data System (ADS)

Jug, Mario; Mennini, Natascia; Melani, Fabrizio; Maestrelli, Francesca; Mura, Paola

2010-11-01

A novel method, which simultaneously exploits experimental (NMR) and theoretically calculated data obtained by a molecular modelling technique, was proposed, to obtain deeper insight into inclusion geometry and possible stereoselective binding of bupivacaine hydrochloride with selected cyclodextrin derivatives. Sulphobuthylether-β-cyclodextrin and water soluble polymeric β-cyclodextrin demonstrated to be the best complexing agents for the drug, resulting in formation of the most stable inclusion complexes with the highest increase in aqueous drug solubility. The drug-carrier binding modes with these cyclodextrins and phenomena which may be directly related to the higher stability and better aqueous solubility of complexes formed were discussed in details.

Using experimental human influenza infections to validate a viral dynamic model and the implications for prediction.

PubMed

Chen, S C; You, S H; Liu, C Y; Chio, C P; Liao, C M

2012-09-01

The aim of this work was to use experimental infection data of human influenza to assess a simple viral dynamics model in epithelial cells and better understand the underlying complex factors governing the infection process. The developed study model expands on previous reports of a target cell-limited model with delayed virus production. Data from 10 published experimental infection studies of human influenza was used to validate the model. Our results elucidate, mechanistically, the associations between epithelial cells, human immune responses, and viral titres and were supported by the experimental infection data. We report that the maximum total number of free virions following infection is 10(3)-fold higher than the initial introduced titre. Our results indicated that the infection rates of unprotected epithelial cells probably play an important role in affecting viral dynamics. By simulating an advanced model of viral dynamics and applying it to experimental infection data of human influenza, we obtained important estimates of the infection rate. This work provides epidemiologically meaningful results, meriting further efforts to understand the causes and consequences of influenza A infection.

A combined experimental and DFT study of active structures and self-cycle mechanisms of mononuclear tungsten peroxo complexes in oxidation reactions

NASA Astrophysics Data System (ADS)

Jin, Peng; Wei, Donghui; Wen, Yiqiang; Luo, Mengfei; Wang, Xiangyu; Tang, Mingsheng

2011-04-01

Tungsten peroxo complexes have been widely used in olefin epoxidation, alcohol oxidation, Baeyer-Villiger oxidation and other oxidation reactions, however, there is still not a unanimous viewpoint for the active structure of mononuclear tungsten peroxo complex by now. In this paper, the catalysis of mononuclear tungsten peroxo complexes 0- 5 with or without acidic ligands for the green oxidation of cyclohexene to adipic acid in the absence of organic solvent and phase-transfer catalyst has been researched in experiment. Then we have suggested two possible kinds of active structures of mononuclear tungsten peroxo complexes including peroxo ring ( nA, n = 0-1) and hydroperoxo ( nB, n = 0-1) structures, which have been investigated using density functional theory (DFT). Moreover, the calculations on self-cycle mechanisms involving the two types of active structures of tungsten peroxo complexes with and without oxalic acid ligand have also been carried out at the B3LYP/[LANL2DZ/6-31G(d, p)] level. The highest energy barrier are 26.17 kcal/mol ( 0A, peroxo ring structure without oxalic acid ligand), 23.91 kcal/mol ( 1A, peroxo ring structure with oxalic acid ligand), 18.19 kcal/mol ( 0B, hydroperoxo structure without oxalic acid ligand) and 13.10 kcal/mol ( 1B, hydroperoxo structure with oxalic acid ligand) in the four potential energy profiles, respectively. The results indicate that both the energy barriers of active structure self-cycle processes with oxalic acid ligands are lower than those without oxalic acid ligands, so the active structures with oxalic acid ligands should be easier to recycle, which is in good agreement with our experimental results. However, due to the higher energy of product than that of the reactant, the energy profile of the self-cycle process of 1B shows that the recycle of 1B could not occur at all in theory. Moreover, the crystal data of peroxo ring structure with oxalic acid ligand could be found in some experimental references. Thus, the viewpoint that the peroxo ring active structure should be the real active structure has been proved in this paper.

A numerical and experimental study of confined swirling jets

NASA Technical Reports Server (NTRS)

Nikjooy, M.; Mongia, H. C.; Samuelsen, G. S.; Mcdonell, V. G.

1989-01-01

A numerical and experimental study of a confined strong swirling flow is presented. Detailed velocity measurements are made using a two-component laser Doppler velocimeter (LDV) technique. Computations are performed using a differential second-moment (DSM) closure. The effect of inlet dissipation rate on calculated mean and turbulence fields is investigated. Various model constants are employed in the pressure-strain model to demonstrate their influences on the predicted results. Finally, comparison of the DSM calculations with the algebraic second-monent (ASM) closure results shows that the DSM is better suited for complex swirling flow analysis.

Computer modeling describes gravity-related adaptation in cell cultures.

PubMed

Alexandrov, Ludmil B; Alexandrova, Stoyana; Usheva, Anny

2009-12-16

Questions about the changes of biological systems in response to hostile environmental factors are important but not easy to answer. Often, the traditional description with differential equations is difficult due to the overwhelming complexity of the living systems. Another way to describe complex systems is by simulating them with phenomenological models such as the well-known evolutionary agent-based model (EABM). Here we developed an EABM to simulate cell colonies as a multi-agent system that adapts to hyper-gravity in starvation conditions. In the model, the cell's heritable characteristics are generated and transferred randomly to offspring cells. After a qualitative validation of the model at normal gravity, we simulate cellular growth in hyper-gravity conditions. The obtained data are consistent with previously confirmed theoretical and experimental findings for bacterial behavior in environmental changes, including the experimental data from the microgravity Atlantis and the Hypergravity 3000 experiments. Our results demonstrate that it is possible to utilize an EABM with realistic qualitative description to examine the effects of hypergravity and starvation on complex cellular entities.

Influence of processing parameters on pore structure of 3D porous chitosan-alginate polyelectrolyte complex scaffolds.

PubMed

Florczyk, Stephen J; Kim, Dae-Joon; Wood, David L; Zhang, Miqin

2011-09-15

Fabrication of porous polymeric scaffolds with controlled structure can be challenging. In this study, we investigated the influence of key experimental parameters on the structures and mechanical properties of resultant porous chitosan-alginate (CA) polyelectrolyte complex (PEC) scaffolds, and on proliferation of MG-63 osteoblast-like cells, targeted at bone tissue engineering. We demonstrated that the porous structure is largely affected by the solution viscosity, which can be regulated by the acetic acid and alginate concentrations. We found that the CA PEC solutions with viscosity below 300 Pa.s yielded scaffolds of uniform pore structure and that more neutral pH promoted more complete complexation of chitosan and alginate, yielding stiffer scaffolds. CA PEC scaffolds produced from solutions with viscosities below 300 Pa.s also showed enhanced cell proliferation compared with other samples. By controlling the key experimental parameters identified in this study, CA PEC scaffolds of different structures can be made to suit various tissue engineering applications. Copyright © 2011 Wiley Periodicals, Inc.

Surface Complexation of Neodymium at the Rutile-Water Interface: A Potentiometric and Modeling Study in NaCl Media to 250°C

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

Ridley, Mora K.; Machesky, Michael L.; Wesolowski, David J

2005-01-01

The adsorption of Nd{sup 3+} onto rutile surfaces was examined by potentiometric titration from 25 to 250 C, in 0.03 and 0.30m NaCl background electrolyte. Experimental results show that Nd{sup 3+} sorbs strongly, even at low temperature, with adsorption commencing below the pHznpc of rutile. In addition, there is a systematic increase in Nd{sup 3+} adsorption with increasing temperature. The experimental results were rationalized and described using surface oxygen proton affinities computed from the MUlti SIte Complexation or MUSIC model, coupled with a Stern-based three-layer description of the oxide/water interface. Moreover, molecular-scale information was incorporated successfully into the surface complexationmore » model, providing a unique geometry for the adsorption of Nd{sup 3+} on rutile. The primary mode of Nd{sup 3+} adsorption was assumed to be the tetradentate configuration found for Y{sup 3+} adsorption on the rutile (110) surface from previously described in situ X-ray standing wave experiments, wherein the sorbing cations bond directly with two adjacent ''terminal'' and two adjacent ''bridging'' surface oxygen atoms. Similarly, the adsorption of Na{sup +} counterions was also assumed to be tetradentate, as supported by MD simulations of Na{sup +} interactions with the rutile (110) surface, and by analogous X-ray standing wave results for Rb{sup +} adsorption on rutile. Fitting parameters for Nd{sup 3+} adsorption included binding constants for the tetradentate adsorption complex and capacitance values for the inner-sphere binding plane. In addition, hydrolysis of the tetradentate adsorption complex was permitted and resulted in significantly improved model fits at higher temperature and pH values. The modeling results indicate that the Stern-based MUSIC surface-complexation model adequately accommodates molecular-scale information to uniquely rationalize and describe multivalent ion adsorption systematically into the hydrothermal regime.« less

Correlation of mitochondrial protein expression in complexes I to V with natural and induced forms of canine idiopathic dilated cardiomyopathy.

PubMed

Lopes, Rosana; Solter, Philip F; Sisson, D David; Oyama, Mark A; Prosek, Robert

2006-06-01

To identify qualitative and quantitative differences in cardiac mitochondrial protein expression in complexes I to V between healthy dogs and dogs with natural or induced dilated cardiomyopathy (DCM). Left ventricle samples were obtained from 7 healthy dogs, 7 Doberman Pinschers with naturally occurring DCM, and 7 dogs with DCM induced by rapid right ventricular pacing. Fresh and frozen mitochondrial fractions were isolated from the left ventricular free wall and analyzed by 2-dimensional electrophoresis. Protein spots that increased or decreased in density by 2-fold or greater between groups were analyzed by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry or quadrupole selecting, quadrupole collision cell, time-of-flight mass spectrometry. A total of 22 altered mitochondrial proteins were identified in complexes I to V. Ten and 12 were found in complex I and complexes II to V, respectively. Five were mitochondrial encoded, and 17 were nuclear encoded. Most altered mitochondrial proteins in tissue specimens from dogs with naturally occurring DCM were associated with complexes I and V, whereas in tissue specimens from dogs subjected to rapid ventricular pacing, complexes I and IV were more affected. In the experimentally induced form of DCM, only nuclear-encoded subunits were changed in complex I. In both disease groups, the 22-kd subunit was downregulated. Natural and induced forms of DCM resulted in altered mitochondrial protein expression in complexes I to V. However, subcellular differences between the experimental and naturally occurring forms of DCM may exist.

UHF (Ultra-High-Frequency) Propagation in Vegetative Media.

DTIC Science & Technology

1980-04-01

Y V /ik) where k = 2A/X is the wave number and the asterisk indicates complex conjugate. In order to obtain useful results for average values that are...easy to make an accurate estimation of the expected effects under one set of conditions on the basis of experimental observa- tions carried out under... systems propagating horizontally through vegetation. The large quantity A-13 of measured data demonstrates the complex effects upon path loss of irregu

Evolution of radiation resistance in a complex microenvironment

NASA Astrophysics Data System (ADS)

Kim, So Hyun; Austin, Robert; Mehta, Monal; Kahn, Atif

2013-03-01

Radiation treatment responses in brain cancers are typically associated with short progression-free intervals in highly lethal malignancies such as glioblastomas. Even as patients routinely progress through second and third line salvage therapies, which are usually empirically selected, surprisingly little information exists on how cancer cells evolve resistance. We will present experimental results showing how in the presence of complex radiation gradients evolution of resistance to radiation occurs. Sponsored by the NCI/NIH Physical Sciences Oncology Centers

Dynamics of Nanoparticle-Protein Corona Complex Formation: Analytical Results from Population Balance Equations

PubMed Central

Darabi Sahneh, Faryad; Scoglio, Caterina; Riviere, Jim

2013-01-01

Background Nanoparticle-protein corona complex formation involves absorption of protein molecules onto nanoparticle surfaces in a physiological environment. Understanding the corona formation process is crucial in predicting nanoparticle behavior in biological systems, including applications of nanotoxicology and development of nano drug delivery platforms. Method This paper extends the modeling work in to derive a mathematical model describing the dynamics of nanoparticle corona complex formation from population balance equations. We apply nonlinear dynamics techniques to derive analytical results for the composition of nanoparticle-protein corona complex, and validate our results through numerical simulations. Results The model presented in this paper exhibits two phases of corona complex dynamics. In the first phase, proteins rapidly bind to the free surface of nanoparticles, leading to a metastable composition. During the second phase, continuous association and dissociation of protein molecules with nanoparticles slowly changes the composition of the corona complex. Given sufficient time, composition of the corona complex reaches an equilibrium state of stable composition. We find analytical approximate formulae for metastable and stable compositions of corona complex. Our formulae are very well-structured to clearly identify important parameters determining corona composition. Conclusion The dynamics of biocorona formation constitute vital aspect of interactions between nanoparticles and living organisms. Our results further understanding of these dynamics through quantitation of experimental conditions, modeling results for in vitro systems to better predict behavior for in vivo systems. One potential application would involve a single cell culture medium related to a complex protein medium, such as blood or tissue fluid. PMID:23741371

[Animal experimentation, computer simulation and surgical research].

PubMed

Carpentier, Alain

2009-11-01

We live in a digital world In medicine, computers are providing new tools for data collection, imaging, and treatment. During research and development of complex technologies and devices such as artificial hearts, computer simulation can provide more reliable information than experimentation on large animals. In these specific settings, animal experimentation should serve more to validate computer models of complex devices than to demonstrate their reliability.

Turbomachinery

NASA Technical Reports Server (NTRS)

Simoneau, Robert J.; Strazisar, Anthony J.; Sockol, Peter M.; Reid, Lonnie; Adamczyk, John J.

1987-01-01

The discipline research in turbomachinery, which is directed toward building the tools needed to understand such a complex flow phenomenon, is based on the fact that flow in turbomachinery is fundamentally unsteady or time dependent. Success in building a reliable inventory of analytic and experimental tools will depend on how the time and time-averages are treated, as well as on who the space and space-averages are treated. The raw tools at disposal (both experimentally and computational) are truly powerful and their numbers are growing at a staggering pace. As a result of this power, a case can be made that a situation exists where information is outstripping understanding. The challenge is to develop a set of computational and experimental tools which genuinely increase understanding of the fluid flow and heat transfer in a turbomachine. Viewgraphs outline a philosophy based on working on a stairstep hierarchy of mathematical and experimental complexity to build a system of tools, which enable one to aggressively design the turbomachinery of the next century. Examples of the types of computational and experimental tools under current development at Lewis, with progress to date, are examined. The examples include work in both the time-resolved and time-averaged domains. Finally, an attempt is made to identify the proper place for Lewis in this continuum of research.

Combining experimental evolution with next-generation sequencing: a powerful tool to study adaptation from standing genetic variation.

PubMed

Schlötterer, C; Kofler, R; Versace, E; Tobler, R; Franssen, S U

2015-05-01

Evolve and resequence (E&R) is a new approach to investigate the genomic responses to selection during experimental evolution. By using whole genome sequencing of pools of individuals (Pool-Seq), this method can identify selected variants in controlled and replicable experimental settings. Reviewing the current state of the field, we show that E&R can be powerful enough to identify causative genes and possibly even single-nucleotide polymorphisms. We also discuss how the experimental design and the complexity of the trait could result in a large number of false positive candidates. We suggest experimental and analytical strategies to maximize the power of E&R to uncover the genotype-phenotype link and serve as an important research tool for a broad range of evolutionary questions.

Fast cat-eye effect target recognition based on saliency extraction

NASA Astrophysics Data System (ADS)

Li, Li; Ren, Jianlin; Wang, Xingbin

2015-09-01

Background complexity is a main reason that results in false detection in cat-eye target recognition. Human vision has selective attention property which can help search the salient target from complex unknown scenes quickly and precisely. In the paper, we propose a novel cat-eye effect target recognition method named Multi-channel Saliency Processing before Fusion (MSPF). This method combines traditional cat-eye target recognition with the selective characters of visual attention. Furthermore, parallel processing enables it to achieve fast recognition. Experimental results show that the proposed method performs better in accuracy, robustness and speed compared to other methods.

Engineering complex nanolasers: from spaser quantum information sources to near-field anapole lasers

NASA Astrophysics Data System (ADS)

Totero Gongora, Juan Sebastian; Miroshnichenko, Andrey E.; Kivshar, Yuri S.; Fratalocchi, Andrea

2017-02-01

In this invited contribution I will review recent results of our research in the field of complex nanolasers. I will begin by discussing recent experimental results from a new type of ultra-dark nanoparticles, which behave as an ideal black-body and spontaneously produce single color pulses thanks to an equivalent Bose-Einstein Condensation of light.1 I will then discuss new quantum information sources from core-shell spaser nanoparticles.2 Finally, I will illustrate a new type of laser source that emits only in the near field, discussing applications in integrated optical circuits.

Experimental study and empirical prediction of fuel flow parameters under air evolution conditions

NASA Astrophysics Data System (ADS)

Kitanina, E. E.; Kitanin, E. L.; Bondarenko, D. A.; Kravtsov, P. A.; Peganova, M. M.; Stepanov, S. G.; Zherebzov, V. L.

2017-11-01

Air evolution in kerosene under the effect of gravity flow with various hydraulic resistances in the pipeline was studied experimentally. The study was conducted at pressure ranging from 0.2 to 1.0 bar and temperature varying between -20°C and +20°C. Through these experiments, the oversaturation limit beyond which dissolved air starts evolving intensively from the fuel was established and the correlations for the calculation of pressure losses and air evolution on local loss elements were obtained. A method of calculating two-phase flow behaviour in a titled pipeline segment with very low mass flow quality and fairly high volume flow quality was developed. The complete set of empirical correlations obtained by experimental analysis was implemented in the engineering code. The software simulation results were repeatedly verified against our experimental findings and Airbus test data to show that the two-phase flow simulation agrees quite well with the experimental results obtained in the complex branched pipelines.

Theoretical and Experimental Study of Inclusion Complexes of β-Cyclodextrins with Chalcone and 2',4'-Dihydroxychalcone.

PubMed

Sancho, Matias I; Andujar, Sebastian; Porasso, Rodolfo D; Enriz, Ricardo D

2016-03-31

The inclusion complexes formed by chalcone and 2',4'-dihydroxychalcone with β-cyclodextrin have been studied combining experimental (phase solubility diagrams, Fourier transform infrared spectroscopy) and molecular modeling (molecular dynamics, quantum mechanics/molecular mechanics calculations) techniques. The formation constants of the complexes were determined at different temperatures, and the thermodynamic parameters of the process were obtained. The inclusion of chalcone in β-cyclodextrin is an exothermic process, while the inclusion of 2',4'-dihydroxychalcone is endothermic. Free energy profiles, derived from umbrella sampling using molecular dynamics simulations, were constructed to analyze the binding affinity and the complexation reaction at a molecular level. Hybrid QM/MM calculations were also employed to obtain a better description of the energetic and structural aspects of the complexes. The intermolecular interactions that stabilize both inclusion complexes were characterized by means of quantum atoms in molecules theory and reduce density gradient method. The calculated interactions were experimentally observed using FTIR.

Competitive counterion complexation allows the true host : guest binding constants from a single titration by ionic receptors.

PubMed

Pessêgo, Márcia; Basílio, Nuno; Muñiz, M Carmen; García-Río, Luis

2016-07-06

Counterion competitive complexation is a background process currently ignored by using ionic hosts. Consequently, guest binding constants are strongly affected by the design of the titration experiments in such a way that the results are dependent on the guest concentration and on the presence of added salts, usually buffers. In the present manuscript we show that these experimental difficulties can be overcome by just considering the counterion competitive complexation. Moreover a single titration allows us to obtain not only the true binding constants but also the stoichiometry of the complex showing the formation of 1 : 1 : 1 (host : guest : counterion) complexes. The detection of high stoichiometry complexes is not restricted to a single titration experiment but also to a displacement assay where both competitive and competitive-cooperative complexation models are taken into consideration.

Oscillator strength of symmetry-forbidden d-d absorption of octahedral transition metal complex: theoretical evaluation.

PubMed

Saito, Ken; Eishiro, Yoshinori; Nakao, Yoshihide; Sato, Hirofumi; Sakaki, Shigeyoshi

2012-03-05

The theoretical evaluation of the oscillator strength of a symmetry-forbidden d-d transition is not easy even nowadays. A new approximate method is proposed here and applied to octahedral complexes [Co(NH(3))(6)](3+) and [Rh(NH(3))(6)](3+) as an example. Our method incorporates the effects of geometry distortion induced by molecular vibration and the thermal distribution of such distorted geometries but does not need the Herzberg-Teller approximation. The calculated oscillator strengths of [Co(NH(3))(6)](3+) agree well with the experimental values in both (1)A(1g) → (1)T(1g) and (1)A(1g) → (1)T(2g) transitions. In the Rh analogue, though the calculated oscillator strengths are somewhat smaller than the experimental values, computational results reproduce well the experimental trends that the oscillator strengths of [Rh(NH(3))(6)](3+) are much larger than those of the Co analogue and the oscillator strength of the (1)A(1g) → (1)T(1g) transition is larger than that of the (1)A(1g) → (1)T(2g) transition. It is clearly shown that the oscillator strength is not negligibly small even at 0 K because the distorted geometry (or the uncertainty in geometry) by zero-point vibration contributes to the oscillator strength at 0 K. These results are discussed in terms of frequency of molecular vibration, extent of distortion induced by molecular vibration, and charge-transfer character involved in the d-d transition. The computational results clearly show that our method is useful in evaluating and discussing the oscillator strength of symmetry-forbidden d-d absorption of transition metal complex.

Quantitative ROESY analysis of computational models: structural studies of citalopram and β-cyclodextrin complexes by (1) H-NMR and computational methods.

PubMed

Ali, Syed Mashhood; Shamim, Shazia

2015-07-01

Complexation of racemic citalopram with β-cyclodextrin (β-CD) in aqueous medium was investigated to determine atom-accurate structure of the inclusion complexes. (1) H-NMR chemical shift change data of β-CD cavity protons in the presence of citalopram confirmed the formation of 1 : 1 inclusion complexes. ROESY spectrum confirmed the presence of aromatic ring in the β-CD cavity but whether one of the two or both rings was not clear. Molecular mechanics and molecular dynamic calculations showed the entry of fluoro-ring from wider side of β-CD cavity as the most favored mode of inclusion. Minimum energy computational models were analyzed for their accuracy in atomic coordinates by comparison of calculated and experimental intermolecular ROESY peak intensities, which were not found in agreement. Several least energy computational models were refined and analyzed till calculated and experimental intensities were compatible. The results demonstrate that computational models of CD complexes need to be analyzed for atom-accuracy and quantitative ROESY analysis is a promising method. Moreover, the study also validates that the quantitative use of ROESY is feasible even with longer mixing times if peak intensity ratios instead of absolute intensities are used. Copyright © 2015 John Wiley & Sons, Ltd.

Time dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

NASA Astrophysics Data System (ADS)

Valle, Eliana Maira A.; Maltarollo, Vinicius Gonçalves; Almeida, Michell O.; Honorio, Kathia Maria; dos Santos, Mauro Coelho; Cerchiaro, Giselle

2018-04-01

In this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)2] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system.

Is animal experimentation fundamental?

PubMed

d'Acampora, Armando José; Rossi, Lucas Félix; Ely, Jorge Bins; de Vasconcellos, Zulmar Acciolli

2009-01-01

The understanding about the utilization of experimental animals in scientific research and in teaching is many times a complex issue. Special attention needs to be paid to attain the understanding by the general public of the importance of animal experimentation in experimental research and in undergraduate medical teaching. Experimental teaching and research based on the availability of animals for experimentation is important and necessary for the personal and scientific development of the physician-to-be. The technological arsenal which intends to mimic experimentation animals and thus fully replace their use many times does not prove to be compatible with the reality of the living animal. The purpose of this paper is to discuss aspects concerning this topic, bringing up an issue which is complex and likely to arouse in-depth reflections.

Mechanistic studies of hydrogen evolution in aqueous solution catalyzed by a tertpyridine-amine cobalt complex

DOE PAGES

Lewandowska-Andralojc, Anna; Baine, Teera; Zhao, Xuan; ...

2015-04-22

The ability of cobalt-based transition metal complexes to catalyze electrochemical proton reduction to produce molecular hydrogen has resulted in a large number of mechanistic studies involving various cobalt complexes. In addition, while the basic mechanism of proton reduction promoted by cobalt species is well understood, the reactivity of certain reaction intermediates, such as Co I and Co III–H, is still relatively unknown owing to their transient nature, especially in aqueous media. In this work we investigate the properties of intermediates produced during catalytic proton reduction in aqueous solutions promoted by the [(DPA-Bpy)Co(OH₂)] n+ (DPA-Bpy = N,N-bis(2-pyridinylmethyl)-2,20-bipyridine-6-methanamine) complex ([Co(L)(OH₂)] n+ wheremore » L is the pentadentate DPA-Bpy ligand or [ Co(OH₂)] n+ as a shorthand). Experimental results based on transient pulse radiolysis and laser flash photolysis methods, together with electrochemical studies and supported by DFT calculations indicate that, while the water ligand is strongly coordinated to the metal center in the oxidation state 3+, one-electron reduction of the complex to form a Co II species results in weakening the Co–O bond. The further reduction to a Co I species leads to the loss of the aqua ligand and the formation of [ CoI–VS)]⁺ (VS = vacant site). Interestingly, DFT calculations also predict the existence of a [Co I(κ⁴-L)(OH₂)]⁺ species at least transiently, and its formation is consistent with the experimental Pourbaix diagram. Both electrochemical and kinetics results indicate that the Co I species must undergo some structural change prior to accepting the proton, and this transformation represents the rate-determining step (RDS) in the overall formation of [ CoIII–H]⁺. We propose that this RDS may originate from the slow removal of a solvent ligand in the intermediate [Co I(κ⁴-L)(OH₂)]⁺ in addition to the significant structural reorganization of the metal complex and surrounding solvent resulting in a high free energy of activation.« less

Moored offshore structures - evaluation of forces in elastic mooring lines

NASA Astrophysics Data System (ADS)

Crudu, L.; Obreja, D. C.; Marcu, O.

2016-08-01

In most situations, the high frequency motions of the floating structure induce important effects in the mooring lines which affect also the motions of the structure. The experience accumulated during systematic experimental tests and calculations, carried out for different moored floating structures, showed a complex influence of various parameters on the dynamic effects. Therefore, it was considered that a systematic investigation is necessary. Due to the complexity of hydrodynamics aspects of offshore structures behaviour, experimental tests are practically compulsory in order to be able to properly evaluate and then to validate their behaviour in real sea. Moreover the necessity to carry out hydrodynamic tests is often required by customers, classification societies and other regulatory bodies. Consequently, the correct simulation of physical properties of the complex scaled models becomes a very important issue. The paper is investigating such kind of problems identifying the possible simplification, generating different approaches. One of the bases of the evaluation has been found consideringtheresults of systematic experimental tests on the dynamic behaviour of a mooring chain reproduced at five different scales. Dynamic effects as well as the influences of the elasticity simulation for 5 different scales are evaluated together. The paper presents systematic diagrams and practical results for a typical moored floating structure operating as pipe layer based on motion evaluations and accelerations in waves.

An Experimental Study of Team Size and Performance on a Complex Task.

PubMed

Mao, Andrew; Mason, Winter; Suri, Siddharth; Watts, Duncan J

2016-01-01

The relationship between team size and productivity is a question of broad relevance across economics, psychology, and management science. For complex tasks, however, where both the potential benefits and costs of coordinated work increase with the number of workers, neither theoretical arguments nor empirical evidence consistently favor larger vs. smaller teams. Experimental findings, meanwhile, have relied on small groups and highly stylized tasks, hence are hard to generalize to realistic settings. Here we narrow the gap between real-world task complexity and experimental control, reporting results from an online experiment in which 47 teams of size ranging from n = 1 to 32 collaborated on a realistic crisis mapping task. We find that individuals in teams exerted lower overall effort than independent workers, in part by allocating their effort to less demanding (and less productive) sub-tasks; however, we also find that individuals in teams collaborated more with increasing team size. Directly comparing these competing effects, we find that the largest teams outperformed an equivalent number of independent workers, suggesting that gains to collaboration dominated losses to effort. Importantly, these teams also performed comparably to a field deployment of crisis mappers, suggesting that experiments of the type described here can help solve practical problems as well as advancing the science of collective intelligence.

Experimental and theoretical insight into the cooperativity effect in composite wax powder and ternary complex of coronene with CH4 and Mn+ (Mn+ = Li+, Na+, K+, Be2+, Mg2+ or Ca2+)

NASA Astrophysics Data System (ADS)

Jiang, Le-tao; Bai, Pei-kang; Wang, Jian-hong; Liu, Bin; Li, Yu-xin

2018-01-01

The experimental infrared (IR) spectrum of composite wax powder was investigated. The frequency shifts of the C=C anti-symmetrical stretching mode were observed and the experimental cooperativity effect involving Na+...π interaction was suggested. In order to further reveal the nature of cooperativity effect, the interaction energies in Mn+...coronene...CH4 (Mn+ = Li+, Na+, K+, Be2+, Mg2+ or Ca2+) as the model systems of composite wax powder were calculated by using the B3LYP, M06-2X and MP2 methods with 6-311++G** basis set. The results show that the Mn+...π interactions were strengthened upon the formation of ternary complexes. Although the changes of absolute values of the interactions between CH4 and coronene were not obvious, the relative values were considerably significant upon the formation of ternary complexes. The cooperativity effect was perhaps the reason for the formation of notable advantage of composite wax powder upon the introduction of surfactant with cation into wax powder. Reduced density gradient and atoms-in-molecules analysis confirm the cooperativity effect in Mn+...coronene...CH4, and reveal the nature of the formation of the predominant advantage of composite wax powder.

Modeling and experimental characterization of electromigration in interconnect trees

NASA Astrophysics Data System (ADS)

Thompson, C. V.; Hau-Riege, S. P.; Andleigh, V. K.

1999-11-01

Most modeling and experimental characterization of interconnect reliability is focussed on simple straight lines terminating at pads or vias. However, laid-out integrated circuits often have interconnects with junctions and wide-to-narrow transitions. In carrying out circuit-level reliability assessments it is important to be able to assess the reliability of these more complex shapes, generally referred to as `trees.' An interconnect tree consists of continuously connected high-conductivity metal within one layer of metallization. Trees terminate at diffusion barriers at vias and contacts, and, in the general case, can have more than one terminating branch when they include junctions. We have extended the understanding of `immortality' demonstrated and analyzed for straight stud-to-stud lines, to trees of arbitrary complexity. This leads to a hierarchical approach for identifying immortal trees for specific circuit layouts and models for operation. To complete a circuit-level-reliability analysis, it is also necessary to estimate the lifetimes of the mortal trees. We have developed simulation tools that allow modeling of stress evolution and failure in arbitrarily complex trees. We are testing our models and simulations through comparisons with experiments on simple trees, such as lines broken into two segments with different currents in each segment. Models, simulations and early experimental results on the reliability of interconnect trees are shown to be consistent.

An Experimental Study of Team Size and Performance on a Complex Task

PubMed Central

Mao, Andrew; Mason, Winter; Suri, Siddharth; Watts, Duncan J.

2016-01-01

The relationship between team size and productivity is a question of broad relevance across economics, psychology, and management science. For complex tasks, however, where both the potential benefits and costs of coordinated work increase with the number of workers, neither theoretical arguments nor empirical evidence consistently favor larger vs. smaller teams. Experimental findings, meanwhile, have relied on small groups and highly stylized tasks, hence are hard to generalize to realistic settings. Here we narrow the gap between real-world task complexity and experimental control, reporting results from an online experiment in which 47 teams of size ranging from n = 1 to 32 collaborated on a realistic crisis mapping task. We find that individuals in teams exerted lower overall effort than independent workers, in part by allocating their effort to less demanding (and less productive) sub-tasks; however, we also find that individuals in teams collaborated more with increasing team size. Directly comparing these competing effects, we find that the largest teams outperformed an equivalent number of independent workers, suggesting that gains to collaboration dominated losses to effort. Importantly, these teams also performed comparably to a field deployment of crisis mappers, suggesting that experiments of the type described here can help solve practical problems as well as advancing the science of collective intelligence. PMID:27082239

IMMUNOREACTIONS INVOLVING PLATELETS

PubMed Central

Shulman, N. Raphael

1958-01-01

A steric and kinetic model for the sequence and mechanism of reactions leading to formation of a complex from an antibody, a haptene (quinidine), and a cell membrane (platelets), and to fixation of complement by the complex was deduced from the effects of varying the initial concentration of each component of the complex on the amount of complement fixed, from kinetic aspects of the sequential reactions, and from other chemical and physical properties of the various components involved. Theoretical results calculated using equations based on the model, which were derived by Dr. Terrell L. Hill, were similar in all respects to experimental results. Results of this study were consistent with the possibilities that the protein moiety of a haptenic antigen involved in development of an antibody which attaches to a cell is not necessarily a component of the cell, and that the cell reacts with the antibody by virtue of having a surface favorable for non-specific adsorption of certain haptene-antibody complexes. PMID:13525578

A novel multilayer model for missing link prediction and future link forecasting in dynamic complex networks

NASA Astrophysics Data System (ADS)

Yasami, Yasser; Safaei, Farshad

2018-02-01

The traditional complex network theory is particularly focused on network models in which all network constituents are dealt with equivalently, while fail to consider the supplementary information related to the dynamic properties of the network interactions. This is a main constraint leading to incorrect descriptions of some real-world phenomena or incomplete capturing the details of certain real-life problems. To cope with the problem, this paper addresses the multilayer aspects of dynamic complex networks by analyzing the properties of intrinsically multilayered co-authorship networks, DBLP and Astro Physics, and presenting a novel multilayer model of dynamic complex networks. The model examines the layers evolution (layers birth/death process and lifetime) throughout the network evolution. Particularly, this paper models the evolution of each node's membership in different layers by an Infinite Factorial Hidden Markov Model considering feature cascade, and thereby formulates the link generation process for intra-layer and inter-layer links. Although adjacency matrixes are useful to describe the traditional single-layer networks, such a representation is not sufficient to describe and analyze the multilayer dynamic networks. This paper also extends a generalized mathematical infrastructure to address the problems issued by multilayer complex networks. The model inference is performed using some Markov Chain Monte Carlo sampling strategies, given synthetic and real complex networks data. Experimental results indicate a tremendous improvement in the performance of the proposed multilayer model in terms of sensitivity, specificity, positive and negative predictive values, positive and negative likelihood ratios, F1-score, Matthews correlation coefficient, and accuracy for two important applications of missing link prediction and future link forecasting. The experimental results also indicate the strong predictivepower of the proposed model for the application of cascade prediction in terms of accuracy.

Donor/acceptor coupling in mixed-valent dinuclear iron polypyridyl complexes: experimental and theoretical considerations

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

Elliott, C.M.; Derr, D.L.; Ferrere, S.

1996-06-05

Coupling between donor and acceptor orbitals for optically-induced intervalence electron transfer processes has been considered for a series of rigid mixed-valent dinuclear tris(2,2`-bipyridine)iron complexes. Each of the four complexes considered ontains three saturated bridges which link the two tris(2,2`-bipyridine)iron moieties. The bridging linkages are -CH{sub 2}CH{sub 2}-, -CH{sub 2}CH{sub 2}CH{sub 2}-, -CH{sub 2}OCH{sub 2}-. Despite differences in the composition of the bridges X-ray diffraction and/or molecular dynamics calculations show that the metal-metal separation and relative bipyridine orientations among all four complexes are nearly identical. Consequently, the only factor which differs significantly among these complexes and which might affect the donor-acceptormore » coupling in the mixed-valent forms is their connectivity. Theses complexes thus provide a unique opportunity to focus on potential superexchange coupling in the absence of ambiguities introduced by other structural and energetic considerations. Theories developed by Mulliken and Hush have been applied to intervalence charge-transfer transitions in order to obtain values of the coupling matrix elements, H{sub 12}. Configuration interaction calculations were also carried out for each of the [Fe{sub 2}(L){sub 3}]{sub 5+} complexes to provide theoretical values of H{sub 12} and the effective donor/acceptor separation distances (r{sub DA}). Experimental and theoretical results for H{sub 12} are in excellent agreement. 31 refs., 3 figs., 4 tabs.« less

Spectroscopic studies on interaction of BSA and Eu(III) complexes with H5ph-dtpa and H5dtpa ligands.

PubMed

Kong, Deyong; Qin, Cui; Fan, Ping; Li, Bing; Wang, Jun

2015-04-05

An novel aromatic aminopolycarboxylic acid ligand, N-(2-N,N-Dicarboxymethylaminophenyl) ethylenediamine-N,N',N'-triacetic acid (H5ph-dtpa), was synthesized by improving experimental method and its corresponding Eu(III) complex, Na2[EuIII(ph-dtpa)(H2O)]·6H2O, was successfully prepared through heat-refluxing method. As a comparison, the Eu(III) complex with diethylenetriamine-N,N,N',N',N″-pentaacetic acid (H5dtpa) ligand, Na2[Eu(III)(dtpa)(H2O)]·6H2O, was also prepared by the same method. And then, the interaction between prepared Eu(III) complexes ([EuIII(dtpa)(H2O)]2- and [EuIII(ph-dtpa)(H2O)]2-) and bovine serum albumin (BSA) in aqueous solution were studied by the combination of ultraviolet-visible (UV-vis), fluorescence and circular dichroism (CD) spectroscopies. In addition, the binding sites of Eu(III) complexes ([EuIII(dtpa)(H2O)]2- and [EuIII(ph-dtpa)(H2O)]2-) to BSA molecules were also estimated by synchronous fluorescence. Moreover, the theoretical and experimental results show that the Van der Waals, hydrogen bond and π-π stacking interactions are the mainly impulse to the reaction. The binding distances (r) between Eu(III) complexes ([EuIII(dtpa)(H2O)]2- and [EuIII(ph-dtpa)(H2O)]2-) and BSA were obtained according to Förster's non-radiative energy transfer theory. Also, the determined UV-vis absorption spectroscopy, synchronous fluorescence and circular dichroism (CD) spectra showed that the conformation of BSA could be changed in the presence of Eu(III) complexes. The obtained results can help understand the action mode between rare earth metal complexes of aminopolycarboxylic acid ligands with BSA and they are also expected to provide important information of designs of new inspired drugs. Copyright © 2015 Elsevier B.V. All rights reserved.

Spectroscopic studies on interaction of BSA and Eu(III) complexes with H5ph-dtpa and H5dtpa ligands

NASA Astrophysics Data System (ADS)

Kong, Deyong; Qin, Cui; Fan, Ping; Li, Bing; Wang, Jun

2015-04-01

An novel aromatic aminopolycarboxylic acid ligand, N-(2-N,N-Dicarboxymethylaminophenyl) ethylenediamine-N,N‧,N‧-triacetic acid (H5ph-dtpa), was synthesized by improving experimental method and its corresponding Eu(III) complex, Na2[EuIII(ph-dtpa)(H2O)]·6H2O, was successfully prepared through heat-refluxing method. As a comparison, the Eu(III) complex with diethylenetriamine-N,N,N‧,N‧,N″-pentaacetic acid (H5dtpa) ligand, Na2[EuIII(dtpa)(H2O)]·6H2O, was also prepared by the same method. And then, the interaction between prepared Eu(III) complexes ([EuIII(dtpa)(H2O)]2- and [EuIII(ph-dtpa)(H2O)]2-) and bovine serum albumin (BSA) in aqueous solution were studied by the combination of ultraviolet-visible (UV-vis), fluorescence and circular dichroism (CD) spectroscopies. In addition, the binding sites of Eu(III) complexes ([EuIII(dtpa)(H2O)]2- and [EuIII(ph-dtpa)(H2O)]2-) to BSA molecules were also estimated by synchronous fluorescence. Moreover, the theoretical and experimental results show that the Van der Waals, hydrogen bond and π-π stacking interactions are the mainly impulse to the reaction. The binding distances (r) between Eu(III) complexes ([EuIII(dtpa)(H2O)]2- and [EuIII(ph-dtpa)(H2O)]2-) and BSA were obtained according to Förster's non-radiative energy transfer theory. Also, the determined UV-vis absorption spectroscopy, synchronous fluorescence and circular dichroism (CD) spectra showed that the conformation of BSA could be changed in the presence of Eu(III) complexes. The obtained results can help understand the action mode between rare earth metal complexes of aminopolycarboxylic acid ligands with BSA and they are also expected to provide important information of designs of new inspired drugs.

Experimental and numerical investigation of the nonlinear dynamics of compliant mechanisms for deployable structures

NASA Astrophysics Data System (ADS)

Dewalque, Florence; Schwartz, Cédric; Denoël, Vincent; Croisier, Jean-Louis; Forthomme, Bénédicte; Brüls, Olivier

2018-02-01

This paper studies the dynamics of tape springs which are characterised by a highly geometrical nonlinear behaviour including buckling, the formation of folds and hysteresis. An experimental set-up is designed to capture these complex nonlinear phenomena. The experimental data are acquired by the means of a 3D motion analysis system combined with a synchronised force plate. Deployment tests show that the motion can be divided into three phases characterised by different types of folds, frequencies of oscillation and damping behaviours. Furthermore, the reproducibility quality of the dynamic and quasi-static results is validated by performing a large number of tests. In parallel, a nonlinear finite element model is developed. The required model parameters are identified based on simple experimental tests such as static deformed configurations and small amplitude vibration tests. In the end, the model proves to be well correlated with the experimental results in opposite sense bending, while in equal sense, both the experimental set-up and the numerical model are particularly sensitive to the initial conditions.

Close contacts at the interface: Experimental-computational synergies for solving complexity problems

NASA Astrophysics Data System (ADS)

Torras, Juan; Zanuy, David; Bertran, Oscar; Alemán, Carlos; Puiggalí, Jordi; Turón, Pau; Revilla-López, Guillem

2018-02-01

The study of material science has been long devoted to the disentanglement of bulk structures which mainly entails finding the inner structure of materials. That structure is accountable for a major portion of materials' properties. Yet, as our knowledge of these "backbones" enlarged so did the interest for the materials' boundaries properties which means the properties at the frontier with the surrounding environment that is called interface. The interface is thus to be understood as the sum of the material's surface plus the surrounding environment be it in solid, liquid or gas phase. The study of phenomena at this interface requires both the use of experimental and theoretical techniques and, above all, a wise combination of them in order to shed light over the most intimate details at atomic, molecular and mesostructure levels. Here, we report several cases to be used as proof of concept of the results achieved when studying interface phenomena by combining a myriad of experimental and theoretical tools to overcome the usual limitation regardind atomic detail, size and time scales and systems of complex composition. Real world examples of the combined experimental-theoretical work and new tools, software, is offered to the readers.

Global search in photoelectron diffraction structure determination using genetic algorithms

NASA Astrophysics Data System (ADS)

Viana, M. L.; Díez Muiño, R.; Soares, E. A.; Van Hove, M. A.; de Carvalho, V. E.

2007-11-01

Photoelectron diffraction (PED) is an experimental technique widely used to perform structural determinations of solid surfaces. Similarly to low-energy electron diffraction (LEED), structural determination by PED requires a fitting procedure between the experimental intensities and theoretical results obtained through simulations. Multiple scattering has been shown to be an effective approach for making such simulations. The quality of the fit can be quantified through the so-called R-factor. Therefore, the fitting procedure is, indeed, an R-factor minimization problem. However, the topography of the R-factor as a function of the structural and non-structural surface parameters to be determined is complex, and the task of finding the global minimum becomes tough, particularly for complex structures in which many parameters have to be adjusted. In this work we investigate the applicability of the genetic algorithm (GA) global optimization method to this problem. The GA is based on the evolution of species, and makes use of concepts such as crossover, elitism and mutation to perform the search. We show results of its application in the structural determination of three different systems: the Cu(111) surface through the use of energy-scanned experimental curves; the Ag(110)-c(2 × 2)-Sb system, in which a theory-theory fit was performed; and the Ag(111) surface for which angle-scanned experimental curves were used. We conclude that the GA is a highly efficient method to search for global minima in the optimization of the parameters that best fit the experimental photoelectron diffraction intensities to the theoretical ones.

Silver nanoparticles with 4,4‧-dicyanamidobiphenyl ligand: Synthesis, photoluminescent and electroluminescent properties and DFT calculations

NASA Astrophysics Data System (ADS)

Chiniforoshan, Hossein; Khalesi, Sara Bahmanpour; Tabrizi, Leila; Hajipour, Abdol R.; Chermahini, Alireza Najafi; Karimzadeh, Morteza

2015-02-01

In this research, a new complex of 4,4‧-dicyanamidobiphenyl (bpH2) ligand, Ag(bpH) has been synthesized and characterized by FT-IR, UV-Vis spectroscopies, and elemental analysis. The morphology and size of complex were determined by the scanning electron microscopy (SEM) image. The diameter of the complex was about 61 nm and the nanoparticles were spherical. TGA result indicated that this complex was thermally stable. Also, photoluminescent and electroluminescent properties of Ag(bpH) were reported. The blue-green light emission was observed by fabricating double-layer devices using Ag(bpH) as electron-transport and NPB as hole-transport material. In addition, this complex was optimized by B3LYP/LANL2DZ method. The calculated FT-IR and UV-Vis data are in better agreement with the experimental results. In addition to DFT calculations, natural bond orbital (NBO) was also performed at the same level of theory.

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

NASA Astrophysics Data System (ADS)

Lokoshchenko, A. M.

2014-01-01

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

Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals.

PubMed

Wilbraham, Liam; Louis, Marine; Alberga, Domenico; Brosseau, Arnaud; Guillot, Régis; Ito, Fuyuki; Labat, Frédéric; Métivier, Rémi; Allain, Clémence; Ciofini, Ilaria

2018-05-29

Mechanofluorochromic molecular materials display a change in fluorescence color through mechanical stress. Complex structure-property relationships in both the crystalline and amorphous phases of these materials govern both the presence and strength of this behavior, which is usually deemed the result of a mechanically induced phase transition. However, the precise nature of the emitting species in each phase is often a matter of speculation, resulting from experimental data that are difficult to interpret, and a lack of an acceptable theoretical model capable of capturing complex environmental effects. With a combined strategy using sophisticated experimental techniques and a new theoretical approach, here the varied mechanofluorochromic behavior of a series of difluoroboron diketonates is shown to be driven by the formation of low-energy exciton traps in the amorphous phase, with a limited number of traps giving rise to the full change in fluorescence color. The results highlight intrinsic structural links between crystalline and amorphous phases, and how these may be exploited for further development of powerful mechanofluorochromic assemblies, in line with modern crystal engineering approaches. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Experimental Validation of Various Temperature Modells for Semi-Physical Tyre Model Approaches

NASA Astrophysics Data System (ADS)

Hackl, Andreas; Scherndl, Christoph; Hirschberg, Wolfgang; Lex, Cornelia

2017-10-01

With increasing level of complexity and automation in the area of automotive engineering, the simulation of safety relevant Advanced Driver Assistance Systems (ADAS) leads to increasing accuracy demands in the description of tyre contact forces. In recent years, with improvement in tyre simulation, the needs for coping with tyre temperatures and the resulting changes in tyre characteristics are rising significantly. Therefore, experimental validation of three different temperature model approaches is carried out, discussed and compared in the scope of this article. To investigate or rather evaluate the range of application of the presented approaches in combination with respect of further implementation in semi-physical tyre models, the main focus lies on the a physical parameterisation. Aside from good modelling accuracy, focus is held on computational time and complexity of the parameterisation process. To evaluate this process and discuss the results, measurements from a Hoosier racing tyre 6.0 / 18.0 10 LCO C2000 from an industrial flat test bench are used. Finally the simulation results are compared with the measurement data.

Self-Paced Prioritized Curriculum Learning With Coverage Penalty in Deep Reinforcement Learning.

PubMed

Ren, Zhipeng; Dong, Daoyi; Li, Huaxiong; Chen, Chunlin; Zhipeng Ren; Daoyi Dong; Huaxiong Li; Chunlin Chen; Dong, Daoyi; Li, Huaxiong; Chen, Chunlin; Ren, Zhipeng

2018-06-01

In this paper, a new training paradigm is proposed for deep reinforcement learning using self-paced prioritized curriculum learning with coverage penalty. The proposed deep curriculum reinforcement learning (DCRL) takes the most advantage of experience replay by adaptively selecting appropriate transitions from replay memory based on the complexity of each transition. The criteria of complexity in DCRL consist of self-paced priority as well as coverage penalty. The self-paced priority reflects the relationship between the temporal-difference error and the difficulty of the current curriculum for sample efficiency. The coverage penalty is taken into account for sample diversity. With comparison to deep Q network (DQN) and prioritized experience replay (PER) methods, the DCRL algorithm is evaluated on Atari 2600 games, and the experimental results show that DCRL outperforms DQN and PER on most of these games. More results further show that the proposed curriculum training paradigm of DCRL is also applicable and effective for other memory-based deep reinforcement learning approaches, such as double DQN and dueling network. All the experimental results demonstrate that DCRL can achieve improved training efficiency and robustness for deep reinforcement learning.

Biologically-Based Lumping Methodology (BBLM) To Investigate Toxicological Interactions of Complex Chemical Mixtures

EPA Science Inventory

Many cases of environmental contamination result in concurrent or sequential exposure to more than one chemical. Limitations of available resources prevent experimental toxicology from providing health risk information about all the possible mixtures to which humans or other spec...

Who Would Survive the 'Titanic' Today? A Classroom Exercise.

ERIC Educational Resources Information Center

Riniolo, Todd C.; Torrez, Lorenzo I.; Schmidt, Louis A.

2001-01-01

Describes a classroom exercise, based on the "Titanic" sinking, from an undergraduate experimental psychology course. The exercise demonstrates the subjectivity and complexity that accompanies generalizing psychological knowledge to different historical eras. Includes instructions for using the exercise and the results from a student…

Experimental simulation of aerosols evolution in Titan's ionosphere

NASA Astrophysics Data System (ADS)

Chatain, A.; Carrasco, N.; Guaitella, O.

2017-09-01

Many recent studies on Titan are concerned with aerosols. In particular, questions are asked on how these complex organic molecules are formed and evolve in Titan's atmosphere. Here for the first time we experimentally study how harsh plasma environment simulating Titan ionosphere can affect these aerosols. Titan tholins are placed in a N2-H2 plasma reactor and sample signatures are measured by infrared transmission spectroscopy. First results show an evolution of the absorption bands. Therefore, plasma conditions seem to change tholin chemical structure.

Virtually the ultimate research lab.

PubMed

Kulik, Alexander

2018-04-26

Virtual reality (VR) can serve as a viable platform for psychological research. The real world with many uncontrolled variables can be masked to immerse participants in complex interactive environments that are under full experimental control. However, as any other laboratory setting, these simulations are not perceived equally to reality and they also afford different behaviour. We need a better understanding of these differences, which are often related to parameters of the technical setup, to support valid interpretations of experimental results. © 2018 The British Psychological Society.

Estimation of beech pyrolysis kinetic parameters by Shuffled Complex Evolution.

PubMed

Ding, Yanming; Wang, Changjian; Chaos, Marcos; Chen, Ruiyu; Lu, Shouxiang

2016-01-01

The pyrolysis kinetics of a typical biomass energy feedstock, beech, was investigated based on thermogravimetric analysis over a wide heating rate range from 5K/min to 80K/min. A three-component (corresponding to hemicellulose, cellulose and lignin) parallel decomposition reaction scheme was applied to describe the experimental data. The resulting kinetic reaction model was coupled to an evolutionary optimization algorithm (Shuffled Complex Evolution, SCE) to obtain model parameters. To the authors' knowledge, this is the first study in which SCE has been used in the context of thermogravimetry. The kinetic parameters were simultaneously optimized against data for 10, 20 and 60K/min heating rates, providing excellent fits to experimental data. Furthermore, it was shown that the optimized parameters were applicable to heating rates (5 and 80K/min) beyond those used to generate them. Finally, the predicted results based on optimized parameters were contrasted with those based on the literature. Copyright © 2015 Elsevier Ltd. All rights reserved.

Surface Segregation in Multicomponent Systems: Modeling of Surface Alloys and Alloy Surfaces

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John; Noebe, Ronald D.; Good, Brian; Honecy, Frank S.; Abel, Phillip

1999-01-01

The study of surface segregation, although of great technological importance, has been largely restricted to experimental work due to limitations associated with theoretical methods. However, recent improvements in both first-particle and semi-empirical methods are opening, the doors to an array of new possibilities for surface scientists. We apply one of these techniques, the Bozzolo, Ferrante and Smith (BFS) method for alloys, which is particularly suitable for complex systems, to several aspects of the computational modeling of surfaces and segregation, including alloy surface segregation, structure and composition of alloy surfaces, and the formation of surface alloys. We conclude with the study of complex NiAl-based binary, ternary and quaternary thin films (with Ti, Cr and Cu additions to NiAl). Differences and similarities between bulk and surface compositions are discussed, illustrated by the results of Monte Carlo simulations. For some binary and ternary cases, the theoretical predictions are compared to experimental results, highlighting the accuracy and value of this developing theoretical tool.

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

Rodgers, Theron M.; Madison, Jonathan D.; Tikare, Veena

Additive manufacturing (AM) is of tremendous interest given its ability to realize complex, non-traditional geometries in engineered structural materials. But, microstructures generated from AM processes can be equally, if not more, complex than their conventionally processed counterparts. While some microstructural features observed in AM may also occur in more traditional solidification processes, the introduction of spatially and temporally mobile heat sources can result in significant microstructural heterogeneity. While grain size and shape in metal AM structures are understood to be highly dependent on both local and global temperature profiles, the exact form of this relation is not well understood. Wemore » implement an idealized molten zone and temperature-dependent grain boundary mobility in a kinetic Monte Carlo model to predict three-dimensional grain structure in additively manufactured metals. In order to demonstrate the flexibility of the model, synthetic microstructures are generated under conditions mimicking relatively diverse experimental results present in the literature. Simulated microstructures are then qualitatively and quantitatively compared to their experimental complements and are shown to be in good agreement.« less

Multiple Mechanisms for the Thermal Decomposition of Metallaisoxazolin-5-ones from Computational Investigations.

PubMed

Zhou, Chen-Chen; Hawthorne, M Frederick; Houk, K N; Jiménez-Osés, Gonzalo

2017-08-18

The thermal decompositions of metallaisoxazolin-5-ones containing Ir, Rh, or Co are investigated using density functional theory. The experimentally observed decarboxylations of these molecules are found to proceed through retro-(3+2)-cycloaddition reactions, generating the experimentally reported η 2 side-bonded nitrile complexes. These intermediates can isomerize in situ to yield a η 1 nitrile complex. A competitive alternative pathway is also found where the decarboxylation happens concertedly with an aryl migration process, producing a η 1 isonitrile complex. Despite their comparable stability, these η 1 bonded species were not detected experimentally. The experimentally detected η 2 side bound species are likely involved in the subsequent C-H activation reactions with hydrocarbon solvents reported for some of these metallaisoxazolin-5-ones.

Heat transfer and pressure drop in rectangular channels with crossing fins (a Review)

NASA Astrophysics Data System (ADS)

Sokolov, N. P.; Polishchuk, V. G.; Andreev, K. D.; Rassokhin, V. A.; Zabelin, N. A.

2015-06-01

Channels with crossing finning find wide use in the cooling paths of high-temperature gas turbine blade systems. At different times, different institutions carried out experimental investigations of heat transfer and pressure drop in channels with coplanar finning of opposite walls for obtaining semiempirical dependences of Nusselt criteria (dimensionless heat-transfer coefficients) and pressure drop coefficients on the operating Reynolds number and relative geometrical parameters (or their complexes). The shape of experimental channels, the conditions of experiments, and the used variables were selected so that they would be most suited for solving particular practical tasks. Therefore, the results obtained in processing the experimental data have large scatter and limited use. This article considers the results from experimental investigations of different authors. In comparing the results, additional calculations were carried out for bringing the mathematical correlations to the form of dependences from the same variables. Generalization of the results is carried out. In the final analysis, universal correlations are obtained for determining the pressure drop coefficients and Nusselt number values for the flow of working medium in channels with coplanar finning.

Task design influences prosociality in captive chimpanzees (Pan troglodytes).

PubMed

House, Bailey R; Silk, Joan B; Lambeth, Susan P; Schapiro, Steven J

2014-01-01

Chimpanzees confer benefits on group members, both in the wild and in captive populations. Experimental studies of how animals allocate resources can provide useful insights about the motivations underlying prosocial behavior, and understanding the relationship between task design and prosocial behavior provides an important foundation for future research exploring these animals' social preferences. A number of studies have been designed to assess chimpanzees' preferences for outcomes that benefit others (prosocial preferences), but these studies vary greatly in both the results obtained and the methods used, and in most cases employ procedures that reduce critical features of naturalistic social interactions, such as partner choice. The focus of the current study is on understanding the link between experimental methodology and prosocial behavior in captive chimpanzees, rather than on describing these animals' social motivations themselves. We introduce a task design that avoids isolating subjects and allows them to freely decide whether to participate in the experiment. We explore key elements of the methods utilized in previous experiments in an effort to evaluate two possibilities that have been offered to explain why different experimental designs produce different results: (a) chimpanzees are less likely to deliver food to others when they obtain food for themselves, and (b) evidence of prosociality may be obscured by more "complex" experimental apparatuses (e.g., those including more components or alternative choices). Our results suggest that the complexity of laboratory tasks may generate observed variation in prosocial behavior in laboratory experiments, and highlights the need for more naturalistic research designs while also providing one example of such a paradigm.

Absorption effects in electron-sulfur-dioxide collisions

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

Machado, L. E.; Sugohara, R. T.; Santos, A. S. dos

2011-09-15

A joint experimental-theoretical study on electron-SO{sub 2} collisions in the low and intermediate energy range is reported. More specifically, experimental elastic differential, integral, and momentum transfer cross sections in absolute scale are measured in the 100-1000 eV energy range using the relative-flow technique. Calculated elastic differential, integral, and momentum transfer cross sections as well as grand-total and total absorption cross sections are also presented in the 1-1000 eV energy range. A complex optical potential is used to represent the electron-molecule interaction dynamics, whereas the Schwinger variational iterative method combined with the distorted-wave approximation is used to solve the scattering equations.more » Comparison of the present results is made with the theoretical and experimental results available in the literature.« less

Experimental and theoretical investigation of homogeneous gaseous reaction of CO2(g) + nH2O(g) + nNH3(g) → products (n = 1, 2).

PubMed

Li, Zhuangjie; Zhang, Baoquan

2012-09-13

Decreasing CO2 emissions into the atmosphere is key for reducing global warming. To facilitate the CO2 emission reduction efforts, our laboratory conducted experimental and theoretical investigations of the homogeneous gaseous reaction of CO2(g) + nH2O(g) + nNH3(g) → (NH4)HCO3(s)/(NH4)2CO3(s) (n = 1 and 2) using Fourier transform infrared attenuated total reflectance (FTIR-ATR) spectroscopy and ab initio molecular orbital theory. Our FTIR-ATR experimental results indicate that (NH4)2CO3(s) and (NH4)HCO3(s) are formed as aerosol particulate matter when carbon dioxide reacts with ammonia and water in the gaseous phase at room temperature. Ab initio study of this chemical system suggested that the reaction may proceed through formation of NH3·H2O(g), NH3·CO2(g), and CO2·H2O(g) complexes. Subsequent complexes, NH3·H2O·CO2 and (NH3)2·H2O·CO2, can be formed by adding gaseous reactants to the NH3·H2O(g), NH3·CO2(g), and CO2·H2O(g) complexes, respectively. The NH3·H2O·CO2 and (NH3)2·H2O·CO2 complexes can then be rearranged to produce (NH4)HCO3 and (NH4)2CO3 as final products via a transition state, and the NH3 molecule acts as a medium accepting and donating hydrogen atoms in the rearrangement process. Our computational results also reveal that the presence of an additional water molecule can reduce the activation energy of the rearrangement process. The high activation energy predicted in the present work suggests that the reaction is kinetically not favored, and our experimental observation of (NH4)HCO3(s) and (NH4)2CO3(s) may be attributed to the high concentrations of reactants increasing the reaction rate of the title reactions in the reactor.

Photofragmentation of Gas-Phase Lanthanide Cyclopentadienyl Complexes: Experimental and Time-Dependent Excited-State Molecular Dynamics

PubMed Central

2015-01-01

Unimolecular gas-phase laser-photodissociation reaction mechanisms of open-shell lanthanide cyclopentadienyl complexes, Ln(Cp)3 and Ln(TMCp)3, are analyzed from experimental and computational perspectives. The most probable pathways for the photoreactions are inferred from photoionization time-of-flight mass spectrometry (PI-TOF-MS), which provides the sequence of reaction intermediates and the distribution of final products. Time-dependent excited-state molecular dynamics (TDESMD) calculations provide insight into the electronic mechanisms for the individual steps of the laser-driven photoreactions for Ln(Cp)3. Computational analysis correctly predicts several key reaction products as well as the observed branching between two reaction pathways: (1) ligand ejection and (2) ligand cracking. Simulations support our previous assertion that both reaction pathways are initiated via a ligand-to-metal charge-transfer (LMCT) process. For the more complex chemistry of the tetramethylcyclopentadienyl complexes Ln(TMCp)3, TMESMD is less tractable, but computational geometry optimization reveals the structures of intermediates deduced from PI-TOF-MS, including several classic “tuck-in” structures and products of Cp ring expansion. The results have important implications for metal–organic catalysis and laser-assisted metal–organic chemical vapor deposition (LCVD) of insulators with high dielectric constants. PMID:24910492

Hydrogen-impurity complexes in III V semiconductors

NASA Astrophysics Data System (ADS)

Ulrici, W.

2004-12-01

This review summarizes the presently available knowledge concerning hydrogen-impurity complexes in III-V compounds. The impurities form shallow acceptors on group III sites (Be, Zn, Cd) and on group V sites (C, Si, Ge) as well as shallow donors on group V sites (S, Se, Te) and on group III sites (Si, Sn). These complexes are mainly revealed by their hydrogen stretching modes. Therefore, nearly all information about their structure and dynamic properties is derived from vibrational spectroscopy. The complexes of shallow impurities with hydrogen have been most extensively investigated in GaAs, GaP and InP. This holds also for Mg-H in GaN. The complexes exhibit a different microscopic structure, which is discussed in detail. The isoelectronic impurity nitrogen, complexed with one hydrogen atom, is investigated in detail in GaAs and GaP. Those complexes can exist in different charge states. The experimental results such as vibrational frequencies, the microscopic structure and the activation energy for reorientation for many of these complexes are in very good agreement with results of ab initio calculations. Different types of oxygen-hydrogen complexes in GaAs and GaP are described, with one hydrogen atom or two hydrogen atoms bonded to oxygen. Three of these complexes in GaAs were found to be electrically active.

Detection of protein complex from protein-protein interaction network using Markov clustering

NASA Astrophysics Data System (ADS)

Ochieng, P. J.; Kusuma, W. A.; Haryanto, T.

2017-05-01

Detection of complexes, or groups of functionally related proteins, is an important challenge while analysing biological networks. However, existing algorithms to identify protein complexes are insufficient when applied to dense networks of experimentally derived interaction data. Therefore, we introduced a graph clustering method based on Markov clustering algorithm to identify protein complex within highly interconnected protein-protein interaction networks. Protein-protein interaction network was first constructed to develop geometrical network, the network was then partitioned using Markov clustering to detect protein complexes. The interest of the proposed method was illustrated by its application to Human Proteins associated to type II diabetes mellitus. Flow simulation of MCL algorithm was initially performed and topological properties of the resultant network were analysed for detection of the protein complex. The results indicated the proposed method successfully detect an overall of 34 complexes with 11 complexes consisting of overlapping modules and 20 non-overlapping modules. The major complex consisted of 102 proteins and 521 interactions with cluster modularity and density of 0.745 and 0.101 respectively. The comparison analysis revealed MCL out perform AP, MCODE and SCPS algorithms with high clustering coefficient (0.751) network density and modularity index (0.630). This demonstrated MCL was the most reliable and efficient graph clustering algorithm for detection of protein complexes from PPI networks.

Experimental binding energies for the metal complexes [Mg(CH3OH)n](2+), [Ca(CH3OH)n](2+), and [Sr(CH3OH)n](2+) for n in the range 4-20.

PubMed

Bruzzi, E; Stace, A J

2014-10-09

A supersonic source of clusters has been used to prepare neutral complexes of methanol in association with an alkaline earth metal atom. From these complexes the following metal-containing dications have been generated through electron ionization: [Mg(CH3OH)n](2+), [Ca(CH3OH)n](2+), and [Sr(CH3OH)n](2+), and for n in the range 4-20, kinetic energy release measurements following the evaporation of a single molecule have been undertaken using a high resolution mass spectrometer. Using finite heat bath theory, these data have been transformed into binding energies for individual methanol molecules attached to each of the three cluster systems. In the larger complexes (n > 6) the results exhibit a consistent trend, whereby the experimental binding energy data for all three metal ions are similar, suggesting that the magnitude of the charge rather than charge density influences the strength of the interaction. From a comparison with data recorded previously for (CH3OH)nH(+) it is found that the 2+ charge on a metal ion has an effect on the binding energy of molecules in complexes containing up to 20 solvent molecules. The results recorded for [Ca(CH3OH)n](2+) show evidence of a very marked transition between n = 6 and 7, which is thought to coincide with the completion of a primary solvation shell and the onset of molecules starting to occupy a second and most probably a third shell.

Improved methods of performing coherent optical correlation

NASA Technical Reports Server (NTRS)

Husain-Abidi, A. S.

1972-01-01

Coherent optical correlators are described in which complex spatial filters are recorded by a quasi-Fourier transform method. The high-pass spatial filtering effects (due to the dynamic range of photographic films) normally encountered in Vander Lugt type complex filters are not present in this system. Experimental results for both transmittive as well as reflective objects are presented. Experiments are also performed by illuminating the object with diffused light. A correlator using paraboloidal mirror segments as the Fourier-transforming element is also described.

A Subband Coding Method for HDTV

NASA Technical Reports Server (NTRS)

Chung, Wilson; Kossentini, Faouzi; Smith, Mark J. T.

1995-01-01

This paper introduces a new HDTV coder based on motion compensation, subband coding, and high order conditional entropy coding. The proposed coder exploits the temporal and spatial statistical dependencies inherent in the HDTV signal by using intra- and inter-subband conditioning for coding both the motion coordinates and the residual signal. The new framework provides an easy way to control the system complexity and performance, and inherently supports multiresolution transmission. Experimental results show that the coder outperforms MPEG-2, while still maintaining relatively low complexity.

Global Binary Continuity for Color Face Detection With Complex Background

NASA Astrophysics Data System (ADS)

Belavadi, Bhaskar; Mahendra Prashanth, K. V.; Joshi, Sujay S.; Suprathik, N.

2017-08-01

In this paper, we propose a method to detect human faces in color images, with complex background. The proposed algorithm makes use of basically two color space models, specifically HSV and YCgCr. The color segmented image is filled uniformly with a single color (binary) and then all unwanted discontinuous lines are removed to get the final image. Experimental results on Caltech database manifests that the purported model is able to accomplish far better segmentation for faces of varying orientations, skin color and background environment.

Developments in deep brain stimulation using time dependent magnetic fields

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

Crowther, L.J.; Nlebedim, I.C.; Jiles, D.C.

2012-03-07

The effect of head model complexity upon the strength of field in different brain regions for transcranial magnetic stimulation (TMS) has been investigated. Experimental measurements were used to verify the validity of magnetic field calculations and induced electric field calculations for three 3D human head models of varying complexity. Results show the inability for simplified head models to accurately determine the site of high fields that lead to neuronal stimulation and highlight the necessity for realistic head modeling for TMS applications.

On the Bur Gheluai H5 chondrite and other meteorites with complex exposure histories

NASA Technical Reports Server (NTRS)

Vogt, S. K.; Aylmer, D.; Herzog, G. F.; Wieler, R.; Signer, P.; Pellas, P.; Fieni, C.; Tuniz, C.; Jull, A. J. T.; Fink, D.

1993-01-01

Isotopic concentrations and track densities measured in 13 samples of the Bur Gheluai meteorite fall are presented. Experimental methods are described and results are presented for isotopic ratios of noble gases and cosmogenic radionuclide contents. Evidence for complex irradiation is discussed and a model for two-stage exposure histories is presented. The duration of each irradiation stage and possible effects on isotope production rates are considered. Explanations are suggested for the discrepant Ne production rates.

Developments in deep brain stimulation using time dependent magnetic fields

NASA Astrophysics Data System (ADS)

Crowther, L. J.; Nlebedim, I. C.; Jiles, D. C.

2012-04-01

The effect of head model complexity upon the strength of field in different brain regions for transcranial magnetic stimulation (TMS) has been investigated. Experimental measurements were used to verify the validity of magnetic field calculations and induced electric field calculations for three 3D human head models of varying complexity. Results show the inability for simplified head models to accurately determine the site of high fields that lead to neuronal stimulation and highlight the necessity for realistic head modeling for TMS applications.

Cooperative action of coherent groups in broadly heterogeneous populations of interacting chemical oscillators

PubMed Central

Mikhailov, A. S.; Zanette, D. H.; Zhai, Y. M.; Kiss, I. Z.; Hudson, J. L.

2004-01-01

We present laboratory experiments on the effects of global coupling in a population of electrochemical oscillators with a multimodal frequency distribution. The experiments show that complex collective signals are generated by this system through spontaneous emergence and joint operation of coherently acting groups representing hierarchically organized resonant clusters. Numerical simulations support these experimental findings. Our results suggest that some forms of internal self-organization, characteristic for complex multiagent systems, are already possible in simple chemical systems. PMID:15263084

Gene Profiling in Experimental Models of Eye Growth: Clues to Myopia Pathogenesis

PubMed Central

Stone, Richard A.; Khurana, Tejvir S.

2010-01-01

To understand the complex regulatory pathways that underlie the development of refractive errors, expression profiling has evaluated gene expression in ocular tissues of well-characterized experimental models that alter postnatal eye growth and induce refractive errors. Derived from a variety of platforms (e.g. differential display, spotted microarrays or Affymetrix GeneChips), gene expression patterns are now being identified in species that include chicken, mouse and primate. Reconciling available results is hindered by varied experimental designs and analytical/statistical features. Continued application of these methods offers promise to provide the much-needed mechanistic framework to develop therapies to normalize refractive development in children. PMID:20363242

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

NASA Astrophysics Data System (ADS)

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

2007-08-01

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

Blood group typing based on recording the elastic scattering of laser radiation using the method of digital imaging

NASA Astrophysics Data System (ADS)

Dolmashkin, A. A.; Dubrovskii, V. A.; Zabenkov, I. V.

2012-05-01

The possibility is demonstrated to determine the human blood group by recording the scattering of laser radiation with the help of the digital imaging method. It is experimentally shown that the action of a standing ultrasound wave leads to acceleration of the agglutination reaction of red blood cells, to formation of larger immune complexes of red blood cells, and, as a consequence, to acceleration of their sedimentation. In the absence of agglutination of red blood cells the ultrasound does not enhance the relevant processes. This difference in the results of ultrasound action on the mixture of blood and serum allows a method of blood typing to be offered. Theoretical modelling of the technique of the practical blood typing, carried out on the basis of the elastic light scattering theory, agrees well with the experimental results, which made it possible to plan further improvement of the proposed method. The studies of specific features of sedimentation of red blood cells and their immune complexes were aimed at the optimisation of the sample preparation, i.e., at the search for such experimental conditions that provide the maximal resolution of the method and the device for registering the reaction of red blood cells agglutination. The results of the study may be used in designing the instrumentation for blood group assessment in humans.

Gene expression programming approach for the estimation of moisture ratio in herbal plants drying with vacuum heat pump dryer

NASA Astrophysics Data System (ADS)

Dikmen, Erkan; Ayaz, Mahir; Gül, Doğan; Şahin, Arzu Şencan

2017-07-01

The determination of drying behavior of herbal plants is a complex process. In this study, gene expression programming (GEP) model was used to determine drying behavior of herbal plants as fresh sweet basil, parsley and dill leaves. Time and drying temperatures are input parameters for the estimation of moisture ratio of herbal plants. The results of the GEP model are compared with experimental drying data. The statistical values as mean absolute percentage error, root-mean-squared error and R-square are used to calculate the difference between values predicted by the GEP model and the values actually observed from the experimental study. It was found that the results of the GEP model and experimental study are in moderately well agreement. The results have shown that the GEP model can be considered as an efficient modelling technique for the prediction of moisture ratio of herbal plants.

Three-dimensional computational fluid dynamics modelling and experimental validation of the Jülich Mark-F solid oxide fuel cell stack

NASA Astrophysics Data System (ADS)

Nishida, R. T.; Beale, S. B.; Pharoah, J. G.; de Haart, L. G. J.; Blum, L.

2018-01-01

This work is among the first where the results of an extensive experimental research programme are compared to performance calculations of a comprehensive computational fluid dynamics model for a solid oxide fuel cell stack. The model, which combines electrochemical reactions with momentum, heat, and mass transport, is used to obtain results for an established industrial-scale fuel cell stack design with complex manifolds. To validate the model, comparisons with experimentally gathered voltage and temperature data are made for the Jülich Mark-F, 18-cell stack operating in a test furnace. Good agreement is obtained between the model and experiment results for cell voltages and temperature distributions, confirming the validity of the computational methodology for stack design. The transient effects during ramp up of current in the experiment may explain a lower average voltage than model predictions for the power curve.

Knowledge Management for the Analysis of Complex Experimentation.

ERIC Educational Resources Information Center

Maule, R.; Schacher, G.; Gallup, S.

2002-01-01

Describes a knowledge management system that was developed to help provide structure for dynamic and static data and to aid in the analysis of complex experimentation. Topics include quantitative and qualitative data; mining operations using artificial intelligence techniques; information architecture of the system; and transforming data into…

Coordination and structure of Ca(II)-acetate complexes in aqueous solution studied by a combination of Raman and XAFS spectroscopies

NASA Astrophysics Data System (ADS)

Muñoz Noval, Álvaro; Nishio, Daisuke; Kuruma, Takuya; Hayakawa, Shinjiro

2018-06-01

The determination of the structure of Ca(II)-acetate in aqueous solution has been addressed by combining Raman and X-ray absorption fine structure spectroscopies. The pH-dependent speciation of the acetate/Ca(II) system has been studied observing modifications in specific Raman bands of the carboxyl group. The current results evidence the Ca(II)-acetate above acetate pKa forms a bidentate complex and presents a coordination 6, in which the Ca-O shell radius decrease of about 0.1 Å with respect the hydrated Ca2+ with coordination 8. The experimental results show the OCO angle of the carboxyl in the complex is close to 124°, being the OCaO angle about 60°.

Comprehensive inventory of protein complexes in the Protein Data Bank from consistent classification of interfaces

DOE PAGES

Bordner, Andrew J.; Gorin, Andrey A.

2008-05-12

Here, protein-protein interactions are ubiquitous and essential for cellular processes. High-resolution X-ray crystallographic structures of protein complexes can elucidate the details of their function and provide a basis for many computational and experimental approaches. Here we demonstrate that existing annotations of protein complexes, including those provided by the Protein Data Bank (PDB) itself, contain a significant fraction of incorrect annotations. Results: We have developed a method for identifying protein complexes in the PDB X-ray structures by a four step procedure: (1) comprehensively collecting all protein-protein interfaces; (2) clustering similar protein-protein interfaces together; (3) estimating the probability that each cluster ismore » relevant based on a diverse set of properties; and (4) finally combining these scores for each entry in order to predict the complex structure. Unlike previous annotation methods, consistent prediction of complexes with identical or almost identical protein content is insured. The resulting clusters of biologically relevant interfaces provide a reliable catalog of evolutionary conserved protein-protein interactions.« less

Free energy surface of the Michaelis complex of lactate dehydrogenase: a network analysis of microsecond simulations.

PubMed

Pan, Xiaoliang; Schwartz, Steven D

2015-04-30

It has long been recognized that the structure of a protein creates a hierarchy of conformations interconverting on multiple time scales. The conformational heterogeneity of the Michaelis complex is of particular interest in the context of enzymatic catalysis in which the reactant is usually represented by a single conformation of the enzyme/substrate complex. Lactate dehydrogenase (LDH) catalyzes the interconversion of pyruvate and lactate with concomitant interconversion of two forms of the cofactor nicotinamide adenine dinucleotide (NADH and NAD(+)). Recent experimental results suggest that multiple substates exist within the Michaelis complex of LDH, and they show a strong variance in their propensity toward the on-enzyme chemical step. In this study, microsecond-scale all-atom molecular dynamics simulations were performed on LDH to explore the free energy landscape of the Michaelis complex, and network analysis was used to characterize the distribution of the conformations. Our results provide a detailed view of the kinetic network of the Michaelis complex and the structures of the substates at atomistic scales. They also shed light on the complete picture of the catalytic mechanism of LDH.

Automatic sleep stage classification of single-channel EEG by using complex-valued convolutional neural network.

PubMed

Zhang, Junming; Wu, Yan

2018-03-28

Many systems are developed for automatic sleep stage classification. However, nearly all models are based on handcrafted features. Because of the large feature space, there are so many features that feature selection should be used. Meanwhile, designing handcrafted features is a difficult and time-consuming task because the feature designing needs domain knowledge of experienced experts. Results vary when different sets of features are chosen to identify sleep stages. Additionally, many features that we may be unaware of exist. However, these features may be important for sleep stage classification. Therefore, a new sleep stage classification system, which is based on the complex-valued convolutional neural network (CCNN), is proposed in this study. Unlike the existing sleep stage methods, our method can automatically extract features from raw electroencephalography data and then classify sleep stage based on the learned features. Additionally, we also prove that the decision boundaries for the real and imaginary parts of a complex-valued convolutional neuron intersect orthogonally. The classification performances of handcrafted features are compared with those of learned features via CCNN. Experimental results show that the proposed method is comparable to the existing methods. CCNN obtains a better classification performance and considerably faster convergence speed than convolutional neural network. Experimental results also show that the proposed method is a useful decision-support tool for automatic sleep stage classification.

Model-driven analysis of experimentally determined growth phenotypes for 465 yeast gene deletion mutants under 16 different conditions

PubMed Central

Snitkin, Evan S; Dudley, Aimée M; Janse, Daniel M; Wong, Kaisheen; Church, George M; Segrè, Daniel

2008-01-01

Background Understanding the response of complex biochemical networks to genetic perturbations and environmental variability is a fundamental challenge in biology. Integration of high-throughput experimental assays and genome-scale computational methods is likely to produce insight otherwise unreachable, but specific examples of such integration have only begun to be explored. Results In this study, we measured growth phenotypes of 465 Saccharomyces cerevisiae gene deletion mutants under 16 metabolically relevant conditions and integrated them with the corresponding flux balance model predictions. We first used discordance between experimental results and model predictions to guide a stage of experimental refinement, which resulted in a significant improvement in the quality of the experimental data. Next, we used discordance still present in the refined experimental data to assess the reliability of yeast metabolism models under different conditions. In addition to estimating predictive capacity based on growth phenotypes, we sought to explain these discordances by examining predicted flux distributions visualized through a new, freely available platform. This analysis led to insight into the glycerol utilization pathway and the potential effects of metabolic shortcuts on model results. Finally, we used model predictions and experimental data to discriminate between alternative raffinose catabolism routes. Conclusions Our study demonstrates how a new level of integration between high throughput measurements and flux balance model predictions can improve understanding of both experimental and computational results. The added value of a joint analysis is a more reliable platform for specific testing of biological hypotheses, such as the catabolic routes of different carbon sources. PMID:18808699

Small-time Scale Network Traffic Prediction Based on Complex-valued Neural Network

NASA Astrophysics Data System (ADS)

Yang, Bin

2017-07-01

Accurate models play an important role in capturing the significant characteristics of the network traffic, analyzing the network dynamic, and improving the forecasting accuracy for system dynamics. In this study, complex-valued neural network (CVNN) model is proposed to further improve the accuracy of small-time scale network traffic forecasting. Artificial bee colony (ABC) algorithm is proposed to optimize the complex-valued and real-valued parameters of CVNN model. Small-scale traffic measurements data namely the TCP traffic data is used to test the performance of CVNN model. Experimental results reveal that CVNN model forecasts the small-time scale network traffic measurement data very accurately

Active mixing of complex fluids at the microscale

DOE PAGES

Ober, Thomas J.; Foresti, Daniele; Lewis, Jennifer A.

2015-09-22

Mixing of complex fluids at low Reynolds number is fundamental for a broad range of applications, including materials assembly, microfluidics, and biomedical devices. Of these materials, yield stress fluids (and gels) pose the most significant challenges, especially when they must be mixed in low volumes over short timescales. New scaling relationships between mixer dimensions and operating conditions are derived and experimentally verified to create a framework for designing active microfluidic mixers that can efficiently homogenize a wide range of complex fluids. As a result, active mixing printheads are then designed and implemented for multimaterial 3D printing of viscoelastic inks withmore » programmable control of local composition.« less

Flame propagation in two-dimensional solids: Particle-resolved studies with complex plasmas

NASA Astrophysics Data System (ADS)

Yurchenko, S. O.; Yakovlev, E. V.; Couëdel, L.; Kryuchkov, N. P.; Lipaev, A. M.; Naumkin, V. N.; Kislov, A. Yu.; Ovcharov, P. V.; Zaytsev, K. I.; Vorob'ev, E. V.; Morfill, G. E.; Ivlev, A. V.

2017-10-01

Using two-dimensional (2D) complex plasmas as an experimental model system, particle-resolved studies of flame propagation in classical 2D solids are carried out. Combining experiments, theory, and molecular dynamics simulations, we demonstrate that the mode-coupling instability operating in 2D complex plasmas reveals all essential features of combustion, such as an activated heat release, two-zone structure of the self-similar temperature profile ("flame front"), as well as thermal expansion of the medium and temperature saturation behind the front. The presented results are of relevance for various fields ranging from combustion and thermochemistry, to chemical physics and synthesis of materials.

Linear control theory for gene network modeling.

PubMed

Shin, Yong-Jun; Bleris, Leonidas

2010-09-16

Systems biology is an interdisciplinary field that aims at understanding complex interactions in cells. Here we demonstrate that linear control theory can provide valuable insight and practical tools for the characterization of complex biological networks. We provide the foundation for such analyses through the study of several case studies including cascade and parallel forms, feedback and feedforward loops. We reproduce experimental results and provide rational analysis of the observed behavior. We demonstrate that methods such as the transfer function (frequency domain) and linear state-space (time domain) can be used to predict reliably the properties and transient behavior of complex network topologies and point to specific design strategies for synthetic networks.

A low-power and high-quality implementation of the discrete cosine transformation

NASA Astrophysics Data System (ADS)

Heyne, B.; Götze, J.

2007-06-01

In this paper a computationally efficient and high-quality preserving DCT architecture is presented. It is obtained by optimizing the Loeffler DCT based on the Cordic algorithm. The computational complexity is reduced from 11 multiply and 29 add operations (Loeffler DCT) to 38 add and 16 shift operations (which is similar to the complexity of the binDCT). The experimental results show that the proposed DCT algorithm not only reduces the computational complexity significantly, but also retains the good transformation quality of the Loeffler DCT. Therefore, the proposed Cordic based Loeffler DCT is especially suited for low-power and high-quality CODECs in battery-based systems.

Experimental manipulation of spatial heterogeneity in Douglas-fir forests: effects on squirrels.

Treesearch

A.B. Carey

2001-01-01

Squirrel communities simultaneously composed of abundant populations of Glaucomys, Tamias, and Tamiasciurus are: (1) a result of high production of seeds and fruiting bodies by forest plants and fungi and complexity of ecosystem structure, composition, and function; (2) indicative of high carrying capacity...

Practical aspects of complex permittivity reconstruction with neural-network-controlled FDTD modeling of a two-port fixture.

PubMed

Eves, E Eugene; Murphy, Ethan K; Yakovlev, Vadim V

2007-01-01

The paper discusses characteristics of a new modeling-based technique for determining dielectric properties of materials. Complex permittivity is found with an optimization algorithm designed to match complex S-parameters obtained from measurements and from 3D FDTD simulation. The method is developed on a two-port (waveguide-type) fixture and deals with complex reflection and transmission characteristics at the frequency of interest. A computational part is constructed as an inverse-RBF-network-based procedure that reconstructs dielectric constant and the loss factor of the sample from the FDTD modeling data sets and the measured reflection and transmission coefficients. As such, it is applicable to samples and cavities of arbitrary configurations provided that the geometry of the experimental setup is adequately represented by the FDTD model. The practical implementation of the method considered in this paper is a section of a WR975 waveguide containing a sample of a liquid in a cylindrical cutout of a rectangular Teflon cup. The method is run in two stages and employs two databases--first, built for a sparse grid on the complex permittivity plane, in order to locate a domain with an anticipated solution and, second, made as a denser grid covering the determined domain, for finding an exact location of the complex permittivity point. Numerical tests demonstrate that the computational part of the method is highly accurate even when the modeling data is represented by relatively small data sets. When working with reflection and transmission coefficients measured in an actual experimental fixture and reconstructing a low dielectric constant and the loss factor the technique may be less accurate. It is shown that the employed neural network is capable of finding complex permittivity of the sample when experimental data on the reflection and transmission coefficients are numerically dispersive (noise-contaminated). A special modeling test is proposed for validating the results; it confirms that the values of complex permittivity for several liquids (including salt water acetone and three types of alcohol) at 915 MHz are reconstructed with satisfactory accuracy.

Study on the interaction of antiviral drug 'Tenofovir' with human serum albumin by spectral and molecular modeling methods

NASA Astrophysics Data System (ADS)

Shahabadi, Nahid; Hadidi, Saba; Feizi, Foroozan

2015-03-01

This study was designed to examine the interaction of Tenofovir (Ten) with human serum albumin (HSA) under physiological conditions. The binding of drugs with human serum albumin is a crucial factor influencing the distribution and bioactivity of drugs in the body. To understand the action mechanisms between Ten and HSA, the binding of Ten with HSA was investigated by a combined experimental and computational approach. UV-vis results confirmed that Ten interacted with HSA to form a ground-state complex and values of the Stern-Volmer quenching constant indicate the presence of a static component in the quenching mechanism. As indicated by the thermodynamic parameters (positive ΔH and ΔS values), hydrophobic interaction plays a major role in the Ten-HSA complex. Through the site marker competitive experiment, Ten was confirmed to be located in site I of HSA. Furthermore, UV-vis absorption spectra, synchronous fluorescence spectrum and CD data were used to investigate the structural change of HSA molecules with addition of Ten, the results indicate that the secondary structure of HSA molecules was changed in the presence of Ten. The experimental results were in agreement with the results obtained via molecular docking study.

Interlayer exchange coupling in complex magnetic multilayers

NASA Astrophysics Data System (ADS)

Xiang-dong, Zhang; Lie-ming, Li; Bo-zang, Li; Fu-cho, Pu

1998-07-01

We extend the hole confinement model of Edwards et al. to the problem of two kinds of complex magnetic sandwich structures. One is the magnetic sandwich covered on both sides by nonmagnetic films (case 1) and the other is that covered by magnetic films (case 2). The interlayer exchange coupling and the angular dependence of coupling energy in the two cases are investigated systematically. For case 1, our results show that the magnetic and outer nonmagnetic films influence significantly the oscillation behavior of exchange coupling and the appearance of noncollinear exchange coupling is very sensitive to the thickness of magnetic and outer nonmagnetic layers. Our results also show that the nonoscillatory component of the coupling generally varies with the thickness of magnetic (outer nonmagnetic) films and the results in the case where the thickness of both magnetic (outer nonmagnetic) films vary simultaneously are significantly different from that in the case where the thickness of one of the two magnetic (outer nonmagnetic) films is fixed while the other is varied, which is qualitatively in agreement with the experimental measurements. For case 2, the exponential dependence of exchange coupling on the thickness of the intermagnetic layer has been obtained, similar to the Parkin's experimental results for giant magnetoresistance.

Mechanisms and dynamics of protonation and lithiation of ferrocene.

PubMed

Sharma, Nishant; Ajay, Jayanth K; Venkatasubbaiah, Krishnan; Lourderaj, Upakarasamy

2015-09-14

By elucidating the mechanism of the simplest electrophilic substitution reaction of ferrocene, it was found that the verification of the protonation reaction has been a difficulty. In the work reported here, ab initio chemical dynamics simulations were performed at B3LYP/DZVP level of theory to understand the atomic level mechanisms of protonation and lithiation of ferrocene. Protonation of ferrocene resulted in the agostic and metal-protonated forms. Trajectory calculations revealed that protonation of ferrocene occurs by exo and endo mechanisms, with exo being the major path. H(+) was found to be mobile and hopped from the Cp ring to the metal center and vice versa after the initial attack on ferrocene, with the metal-complex having a shorter lifetime. These results remove the ambiguity surrounding the mechanism, as proposed in earlier experimental and computational studies. Lithiation of ferrocene resulted in the formation of cation-π and metal-lithiated complexes. Similar to protonation, trajectory results revealed that both exo and endo paths were followed, with the exo path being the major one. In addition, lithiated-ferrocene exhibited planetary motion. The major path (exo) followed in the protonation and lithiation of ferrocene is consistent with the observations in earlier experimental studies for other hard electrophiles.

Characterization and structural study of the complex of Al(III) with 2,4-dihydroxy-benzophenone. Ionic strength and solvent effects.

PubMed

Castro, G T; Blanco, S E; Arce, S L; Ferretti, F H

2003-10-01

The complexation reaction between AlCl(3) and 2,4-dihydroxy-benzophenone with varying permittivity and ionic strength of the reaction medium was investigated by theoretical and experimental procedures, namely, density functional (DFT) and UV-vis spectroscopic methods, respectively. The stoichiometric composition of the complex formed, which was determined by means of the molar ratio method, is 1:1. The molar absorptivity and stability constant of the complex were determined using a method designed by the authors. It was observed that the stoichiometric composition of the complex does not change with the used solvents and that the stability constant in methanol is higher than ethanol. Kinetic experiments in solutions with different ionic strength were also performed. The results obtained permit to conclude that the complex is formed through of a mechanism whose rate-determining step is a reaction between two ions with opposite unitary charges. In the theoretical study performed at the B3LYP/6-31G(d) level of theory using Tomasi's model, it was proposed that the formation of the complex involves one simple covalent bond between the aluminum atom and the oxygen atom of o-hydroxyl group of the ligand and a stronger coulombic attraction (or a second covalent bond) between the central atom and the carbonyl oxygen atom of 2,4-dihydroxy-benzophenone. Using the calculated magnitudes, it was predicted that the complex formed has higher thermodynamic stability in methanol than ethanol. It was also concluded that the planarity of the chelate ring favors a greater planarity of 4-hydroxy-benzoyl group of the complex with respect to the ligand, which agrees with the observed batochromic shifts. The formulated theoretical conclusions satisfactorily match the experimental determinations performed.

Joint histogram-based cost aggregation for stereo matching.

PubMed

Min, Dongbo; Lu, Jiangbo; Do, Minh N

2013-10-01

This paper presents a novel method for performing efficient cost aggregation in stereo matching. The cost aggregation problem is reformulated from the perspective of a histogram, giving us the potential to reduce the complexity of the cost aggregation in stereo matching significantly. Differently from previous methods which have tried to reduce the complexity in terms of the size of an image and a matching window, our approach focuses on reducing the computational redundancy that exists among the search range, caused by a repeated filtering for all the hypotheses. Moreover, we also reduce the complexity of the window-based filtering through an efficient sampling scheme inside the matching window. The tradeoff between accuracy and complexity is extensively investigated by varying the parameters used in the proposed method. Experimental results show that the proposed method provides high-quality disparity maps with low complexity and outperforms existing local methods. This paper also provides new insights into complexity-constrained stereo-matching algorithm design.

Principles of assembly reveal a periodic table of protein complexes.

PubMed

Ahnert, Sebastian E; Marsh, Joseph A; Hernández, Helena; Robinson, Carol V; Teichmann, Sarah A

2015-12-11

Structural insights into protein complexes have had a broad impact on our understanding of biological function and evolution. In this work, we sought a comprehensive understanding of the general principles underlying quaternary structure organization in protein complexes. We first examined the fundamental steps by which protein complexes can assemble, using experimental and structure-based characterization of assembly pathways. Most assembly transitions can be classified into three basic types, which can then be used to exhaustively enumerate a large set of possible quaternary structure topologies. These topologies, which include the vast majority of observed protein complex structures, enable a natural organization of protein complexes into a periodic table. On the basis of this table, we can accurately predict the expected frequencies of quaternary structure topologies, including those not yet observed. These results have important implications for quaternary structure prediction, modeling, and engineering. Copyright © 2015, American Association for the Advancement of Science.

Unified analysis of ensemble and single-complex optical spectral data from light-harvesting complex-2 chromoproteins for gaining deeper insight into bacterial photosynthesis

NASA Astrophysics Data System (ADS)

Pajusalu, Mihkel; Kunz, Ralf; Rätsep, Margus; Timpmann, Kõu; Köhler, Jürgen; Freiberg, Arvi

2015-11-01

Bacterial light-harvesting pigment-protein complexes are very efficient at converting photons into excitons and transferring them to reaction centers, where the energy is stored in a chemical form. Optical properties of the complexes are known to change significantly in time and also vary from one complex to another; therefore, a detailed understanding of the variations on the level of single complexes and how they accumulate into effects that can be seen on the macroscopic scale is required. While experimental and theoretical methods exist to study the spectral properties of light-harvesting complexes on both individual complex and bulk ensemble levels, they have been developed largely independently of each other. To fill this gap, we simultaneously analyze experimental low-temperature single-complex and bulk ensemble optical spectra of the light-harvesting complex-2 (LH2) chromoproteins from the photosynthetic bacterium Rhodopseudomonas acidophila in order to find a unique theoretical model consistent with both experimental situations. The model, which satisfies most of the observations, combines strong exciton-phonon coupling with significant disorder, characteristic of the proteins. We establish a detailed disorder model that, in addition to containing a C2-symmetrical modulation of the site energies, distinguishes between static intercomplex and slow conformational intracomplex disorders. The model evaluations also verify that, despite best efforts, the single-LH2-complex measurements performed so far may be biased toward complexes with higher Huang-Rhys factors.

Unified analysis of ensemble and single-complex optical spectral data from light-harvesting complex-2 chromoproteins for gaining deeper insight into bacterial photosynthesis.

PubMed

Pajusalu, Mihkel; Kunz, Ralf; Rätsep, Margus; Timpmann, Kõu; Köhler, Jürgen; Freiberg, Arvi

2015-01-01

Bacterial light-harvesting pigment-protein complexes are very efficient at converting photons into excitons and transferring them to reaction centers, where the energy is stored in a chemical form. Optical properties of the complexes are known to change significantly in time and also vary from one complex to another; therefore, a detailed understanding of the variations on the level of single complexes and how they accumulate into effects that can be seen on the macroscopic scale is required. While experimental and theoretical methods exist to study the spectral properties of light-harvesting complexes on both individual complex and bulk ensemble levels, they have been developed largely independently of each other. To fill this gap, we simultaneously analyze experimental low-temperature single-complex and bulk ensemble optical spectra of the light-harvesting complex-2 (LH2) chromoproteins from the photosynthetic bacterium Rhodopseudomonas acidophila in order to find a unique theoretical model consistent with both experimental situations. The model, which satisfies most of the observations, combines strong exciton-phonon coupling with significant disorder, characteristic of the proteins. We establish a detailed disorder model that, in addition to containing a C_{2}-symmetrical modulation of the site energies, distinguishes between static intercomplex and slow conformational intracomplex disorders. The model evaluations also verify that, despite best efforts, the single-LH2-complex measurements performed so far may be biased toward complexes with higher Huang-Rhys factors.

Observable measure of quantum coherence in finite dimensional systems.

PubMed

Girolami, Davide

2014-10-24

Quantum coherence is the key resource for quantum technology, with applications in quantum optics, information processing, metrology, and cryptography. Yet, there is no universally efficient method for quantifying coherence either in theoretical or in experimental practice. I introduce a framework for measuring quantum coherence in finite dimensional systems. I define a theoretical measure which satisfies the reliability criteria established in the context of quantum resource theories. Then, I present an experimental scheme implementable with current technology which evaluates the quantum coherence of an unknown state of a d-dimensional system by performing two programmable measurements on an ancillary qubit, in place of the O(d2) direct measurements required by full state reconstruction. The result yields a benchmark for monitoring quantum effects in complex systems, e.g., certifying nonclassicality in quantum protocols and probing the quantum behavior of biological complexes.

Turbulence measurements in a complex plowfield using a crossed hot-wire. M.S. Thesis

NASA Technical Reports Server (NTRS)

Mckillop, B. E.

1983-01-01

Turbulence was quantified in complex axisymmetric, nonreacting, nonswirling flowfields using a crossed hot-wire anemometer. Mean velocity, turbulence intensities, turbulent viscosity, and Reynolds tree were measured in round free jet and confined jet flowfields. The confined jet, a model of an axisymmetric can combustor, had an expansion ratio D/d=2, an expansion angle of 90 deg, and an axial location increments of 0.5 diameters. The confined jet was studied with and without a contraction nozzle. Free jet measurements validated the experimental technique and data reduction. Results show good agreement with those of previous research. Measurements in the confined jet indicate that the cross hot-wire used cannot handle axial flow reversal and the experimental technique is inadequate for measuring time-mean radial velocity. Other quantities show a high level of comparability.

Complex magnetism of lanthanide intermetallics and the role of their valence electrons: Ab Initio theory and experiment

DOE PAGES

Petit, L.; Paudyal, D.; Mudryk, Y.; ...

2015-11-09

We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab initio electronic structure theory which includes disordered local moments and strong f-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of Curie temperature with a pressure of +1.5 K kbar –1 for GdCd confirmed by our experimental measurements of +1.6 K kbar –1. Moreover, we find the origin of a ferromagnetic-antiferromagnetic competition in GdMg manifested by noncollinear, canted magnetic order at low temperatures. As a result, replacing 35% of the Mg atoms withmore » Zn removes this transition, in excellent agreement with long-standing experimental data.« less

OVERFLOW Validation for Predicting Plume Impingement of Underexpanded Axisymmetric Jets onto Angled Flat Plates

NASA Technical Reports Server (NTRS)

Lee, Henry C.; Klopfer, Goetz

2011-01-01

This report documents how OVERFLOW, a computational fluid dynamics code, predicts plume impingement of underexpanded axisymmetric jets onto both perpendicular and inclined flat plates. The effects of the plume impinging on a range of plate inclinations varying from 90deg to 30deg are investigated and compared to the experimental results in Reference 1 and 2. The flow fields are extremely complex due to the interaction between the shock waves from the free jet and those deflected by the plate. Additionally, complex mixing effects create very intricate structures in the flow. The experimental data is very limited, so these validation studies will focus only on cold plume impingement on flat and inclined plates. This validation study will help quantify the error in the OVERFLOW simulation when applied to stage separation scenarios.

Structure and dynamics of complex liquid water: Molecular dynamics simulation

NASA Astrophysics Data System (ADS)

S, Indrajith V.; Natesan, Baskaran

2015-06-01

We have carried out detailed structure and dynamical studies of complex liquid water using molecular dynamics simulations. Three different model potentials, namely, TIP3P, TIP4P and SPC-E have been used in the simulations, in order to arrive at the best possible potential function that could reproduce the structure of experimental bulk water. All the simulations were performed in the NVE micro canonical ensemble using LAMMPS. The radial distribution functions, gOO, gOH and gHH and the self diffusion coefficient, Ds, were calculated for all three models. We conclude from our results that the structure and dynamical parameters obtained for SPC-E model matched well with the experimental values, suggesting that among the models studied here, the SPC-E model gives the best structure and dynamics of bulk water.

Ab initio calculations, structure, NBO and NCI analyses of Xsbnd H⋯π interactions

NASA Astrophysics Data System (ADS)

Wu, Qiyang; Su, He; Wang, Hongyan; Wang, Hui

2018-02-01

The performance of ab initio methods (MP2, DFT/B3LYP, random-phase approximation (RPA), CCSD(T) and QCISD(T)) in predicting interaction energy of Xsbnd H⋯π (Xsbnd H = HCCH, HCl, HF; π = C2H2, C2H4, C6H6) hydrogen complexes are assessed systematically. The CCSD(T)/CBS benchmarks of interaction energy are reported. It is found that RPA agrees well with CCSD(T)/CBS benchmarks and experimental results. CCSD(T) and QCISD(T) perform the best only when compared with CCSD(T)/CBS benchmarks, MP2 performs well only for experimental data. B3LYP provides the worst accuracy. Additionally, the equilibrium structure, interaction type of Xsbnd H⋯π hydrogen complexes are investigated by the natural bond orbital (NBO) and the non-covalent interaction index (NCI).

Experimental broadband absorption enhancement in silicon nanohole structures with optimized complex unit cells.

PubMed

Lin, Chenxi; Martínez, Luis Javier; Povinelli, Michelle L

2013-09-09

We design silicon membranes with nanohole structures with optimized complex unit cells that maximize broadband absorption. We fabricate the optimized design and measure the optical absorption. We demonstrate an experimental broadband absorption about 3.5 times higher than an equally-thick thin film.

Single-shot temporal characterization of kilojoule-level, picosecond pulses on OMEGA EP

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

Waxer, Leon; Dorrer, Christophe; Kalb, Adam

To achieve a variety of experimental conditions, the OMEGA EP laser provides kilojoule-level pulses over a pulse-width range of 0.6 to 100 ps. Precise knowledge of the pulse width is important for laser system safety and the interpretation of experimental results. This paper describes the development and implementation of a single-shot, ultrashort-pulse measurement diagnostic, which provides an accurate characterization of the output pulse shape. We also present a brief overview of the measurement algorithm; discuss design considerations necessary for implementation in a complex, user-facility environment; and review the results of the diagnostic commissioning shots, which demonstrated excellent agreement with predictions.

Single-shot temporal characterization of kilojoule-level, picosecond pulses on OMEGA EP

DOE PAGES

Waxer, Leon; Dorrer, Christophe; Kalb, Adam; ...

2018-02-19

To achieve a variety of experimental conditions, the OMEGA EP laser provides kilojoule-level pulses over a pulse-width range of 0.6 to 100 ps. Precise knowledge of the pulse width is important for laser system safety and the interpretation of experimental results. This paper describes the development and implementation of a single-shot, ultrashort-pulse measurement diagnostic, which provides an accurate characterization of the output pulse shape. We also present a brief overview of the measurement algorithm; discuss design considerations necessary for implementation in a complex, user-facility environment; and review the results of the diagnostic commissioning shots, which demonstrated excellent agreement with predictions.

A general framework for multicharacter segmentation and its application in recognizing multilingual Asian documents

NASA Astrophysics Data System (ADS)

Wen, Di; Ding, Xiaoqing

2003-12-01

In this paper we propose a general framework for character segmentation in complex multilingual documents, which is an endeavor to combine the traditionally separated segmentation and recognition processes into a cooperative system. The framework contains three basic steps: Dissection, Local Optimization and Global Optimization, which are designed to fuse various properties of the segmentation hypotheses hierarchically into a composite evaluation to decide the final recognition results. Experimental results show that this framework is general enough to be applied in variety of documents. A sample system based on this framework to recognize Chinese, Japanese and Korean documents and experimental performance is reported finally.

Experimental study of the complex resistivity and dielectric constant of chrome-contaminated soil

NASA Astrophysics Data System (ADS)

Liu, Haorui; Yang, Heli; Yi, Fengyan

2016-08-01

Heavy metals such as arsenic and chromium often contaminate soils near industrialized areas. Soil samples, made with different water content and chromate pollutant concentrations, are often needed to test soil quality. Because complex resistivity and complex dielectric characteristics of these samples need to be measured, the relationship between these measurement results and chromium concentration as well as water content was studied. Based on soil sample observations, the amplitude of the sample complex resistivity decreased with an increase of contamination concentration and water content. The phase of complex resistivity takes on a tendency of initially decrease, and then increase with the increasing of contamination concentration and water content. For a soil sample with the same resistivity, the higher the amplitude of complex resistivity, the lower the water content and the higher the contamination concentration. The real and imaginary parts of the complex dielectric constant increase with an increase in contamination concentration and water content. Note that resistivity and complex resistivity methods are necessary to adequately evaluate pollution at various sites.

Cavitation-induced fragmentation of an acoustically-levitated droplet

NASA Astrophysics Data System (ADS)

Gonzalez Avila, Silvestre Roberto; Ohl, Claus-Dieter

2015-12-01

In this paper we investigate the initial sequence of events that lead to the fragmentation of a millimetre sized water droplets when interacting with a focused ns-laser pulse. The experimental results show complex processes that result from the reflection of an initial shock wave from plasma generation with the soft boundary of the levitating droplet; furthermore, when the reflected waves from the walls of the droplet refocus they leave behind a trail of microbubbles that later act as cavitation inception regions. Numerical simulations of a shock wave impacting and reflecting from a soft boundary are also reported; the simulated results show that the lowest pressure inside the droplet occurs at the equatorial plane. The results of the numerical model display good agreement with the experimental results both in time and in space.

Aggregation behavior and complex structure between triblock copolymer and anionic surfactants

NASA Astrophysics Data System (ADS)

Li, Yiming; Bao, Mutai; Wang, Zhining; Zhang, Haixia; Xu, Guiying

2011-01-01

The aggregation behavior and complex structure of ABA triblock copolymer EO 76PO 30EO 76 (F68) with sodium dodecyl sulfate (SDS) and sodium bis(2-ethylhexyl)sulfonate (AOT) in aqueous solution were investigated by surface tension, fluorescence techniques and dynamic light-scattering (DLS) measurements. It is revealed that in certain regions of binding, surfactant/F68 complexes are formed. Structural informations and size of complexes are evaluated. When F68 is present in its nonassociated state, F68/micellar SDS complexes are formed at SDS concentrations above its critical aggregation concentration (cac). The cac is well below the critical micellar concentration (cmc) of pure SDS, and a model suggesting how complexes are formed at the cac in the presence of F68 is described. Experimental results show that SDS interacts with F68 mainly through hydrophobic forces, polypropylene oxide (PPO) groups of F68 are solubilized into SDS micellar cores and poly(ethylene oxide) (PEO) groups interact with SDS micelles. This interaction mechanism results in a "pearl-necklace" complex structure. However, a different structure occurs for F68/AOT complex at lower F68 concentrations, as nonassociated F68 interacts with AOT mainly through ion-dipole interactions. Complexes with a "wrapping" structure at lower F68 concentrations are formed.

The effects of platelet lysate on maturation, fertilization and embryo development of NMRI mouse oocytes at germinal vesicle stage.

PubMed

Pazoki, Hassan; Eimani, Hussein; Farokhi, Farah; Shahverdi, Abdol-Hossein; Tahaei, Leila Sadat

2016-04-01

Improving in vitro maturation could increase the rate of pregnancy from oocytes matured in vitro. Consequently, patients will be prevented from using gonadotropin with its related side effects. In this study, the maturation medium was enriched by platelet lysate (PL), then maturation and subsequent developments were monitored. Oocytes at germinal vesicle stage with cumulus cells (cumulus-oocyte complex) and without cumulus cells (denuded oocytes) were obtained from mature female mice. The maturation medium was enriched by 5 and 10 % PL and 5 % PL + 5 % fetal bovine serum (FBS) as experimental groups; the control groups' media consisted of 5 and 10 % FBS. After 18 h, the matured oocytes were collected and, after fertilization, subsequent development was monitored. The rates of maturation, fertilization and 2-cell embryo development for the denuded oocyte groups in experimental media 5 % PL and 5 % PL + 5 % FBS were significantly higher than those of the control groups ( P < 0.05), while the results for the cumulus-oocyte complex groups were similar between the experimental groups and control groups. The results of this study indicated that platelet lysate could improve the maturation rate in the absence of granulosa cells compared to media with FBS. This extract also had positive effects on fertilization and embryo development.

Novel Microbial Assemblages Dominate Weathered Sulfide-Bearing Rock from Copper-Nickel Deposits in the Duluth Complex, Minnesota, USA

PubMed Central

Lapakko, Kim A.; Wenz, Zachary J.; Olson, Michael C.; Roepke, Elizabeth W.; Novak, Paige J.; Bailey, Jake V.

2017-01-01

ABSTRACT The Duluth Complex in northeastern Minnesota hosts economically significant deposits of copper, nickel, and platinum group elements (PGEs). The primary sulfide mineralogy of these deposits includes the minerals pyrrhotite, chalcopyrite, pentlandite, and cubanite, and weathering experiments show that most sulfide-bearing rock from the Duluth Complex generates moderately acidic leachate (pH 4 to 6). Microorganisms are important catalysts for metal sulfide oxidation and could influence the quality of water from mines in the Duluth Complex. Nevertheless, compared with that of extremely acidic environments, much less is known about the microbial ecology of moderately acidic sulfide-bearing mine waste, and so existing information may have little relevance to those microorganisms catalyzing oxidation reactions in the Duluth Complex. Here, we characterized the microbial communities in decade-long weathering experiments (kinetic tests) conducted on crushed rock and tailings from the Duluth Complex. Analyses of 16S rRNA genes and transcripts showed that differences among microbial communities correspond to pH, rock type, and experimental treatment. Moreover, microbial communities from the weathered Duluth Complex rock were dominated by taxa that are not typically associated with acidic mine waste. The most abundant operational taxonomic units (OTUs) were from the genera Meiothermus and Sulfuriferula, as well as from diverse clades of uncultivated Chloroflexi, Acidobacteria, and Betaproteobacteria. Specific taxa, including putative sulfur-oxidizing Sulfuriferula spp., appeared to be primarily associated with Duluth Complex rock, but not pyrite-bearing rocks subjected to the same experimental treatment. We discuss the implications of these results for the microbial ecology of moderately acidic mine waste with low sulfide content, as well as for kinetic testing of mine waste. IMPORTANCE Economic sulfide mineral deposits in the Duluth Complex may represent the largest undeveloped source of copper and nickel on Earth. Microorganisms are important catalysts for sulfide mineral oxidation, and research on extreme acidophiles has improved our ability to manage and remediate mine wastes. We found that the microbial assemblages associated with weathered rock from the Duluth Complex are dominated by organisms not widely associated with mine waste or mining-impacted environments, and we describe geochemical and experimental influences on community composition. This report will be a useful foundation for understanding the microbial biogeochemistry of moderately acidic mine waste from these and similar deposits. PMID:28600313

Novel Microbial Assemblages Dominate Weathered Sulfide-Bearing Rock from Copper-Nickel Deposits in the Duluth Complex, Minnesota, USA.

PubMed

Jones, Daniel S; Lapakko, Kim A; Wenz, Zachary J; Olson, Michael C; Roepke, Elizabeth W; Sadowsky, Michael J; Novak, Paige J; Bailey, Jake V

2017-08-15

The Duluth Complex in northeastern Minnesota hosts economically significant deposits of copper, nickel, and platinum group elements (PGEs). The primary sulfide mineralogy of these deposits includes the minerals pyrrhotite, chalcopyrite, pentlandite, and cubanite, and weathering experiments show that most sulfide-bearing rock from the Duluth Complex generates moderately acidic leachate (pH 4 to 6). Microorganisms are important catalysts for metal sulfide oxidation and could influence the quality of water from mines in the Duluth Complex. Nevertheless, compared with that of extremely acidic environments, much less is known about the microbial ecology of moderately acidic sulfide-bearing mine waste, and so existing information may have little relevance to those microorganisms catalyzing oxidation reactions in the Duluth Complex. Here, we characterized the microbial communities in decade-long weathering experiments (kinetic tests) conducted on crushed rock and tailings from the Duluth Complex. Analyses of 16S rRNA genes and transcripts showed that differences among microbial communities correspond to pH, rock type, and experimental treatment. Moreover, microbial communities from the weathered Duluth Complex rock were dominated by taxa that are not typically associated with acidic mine waste. The most abundant operational taxonomic units (OTUs) were from the genera Meiothermus and Sulfuriferula , as well as from diverse clades of uncultivated Chloroflexi , Acidobacteria , and Betaproteobacteria Specific taxa, including putative sulfur-oxidizing Sulfuriferula spp., appeared to be primarily associated with Duluth Complex rock, but not pyrite-bearing rocks subjected to the same experimental treatment. We discuss the implications of these results for the microbial ecology of moderately acidic mine waste with low sulfide content, as well as for kinetic testing of mine waste. IMPORTANCE Economic sulfide mineral deposits in the Duluth Complex may represent the largest undeveloped source of copper and nickel on Earth. Microorganisms are important catalysts for sulfide mineral oxidation, and research on extreme acidophiles has improved our ability to manage and remediate mine wastes. We found that the microbial assemblages associated with weathered rock from the Duluth Complex are dominated by organisms not widely associated with mine waste or mining-impacted environments, and we describe geochemical and experimental influences on community composition. This report will be a useful foundation for understanding the microbial biogeochemistry of moderately acidic mine waste from these and similar deposits. Copyright © 2017 American Society for Microbiology.

Binaphthyl-containing Schiff base complexes with carboxyl groups for dye sensitized solar cell: An experimental and theoretical study

NASA Astrophysics Data System (ADS)

Tsaturyan, Arshak; Machida, Yosuke; Akitsu, Takashiro; Gozhikova, Inna; Shcherbakov, Igor

2018-06-01

We report on synthesis and characterization of binaphthyl containing Schiff base Ni(II), Cu(II), and Zn(II) complexes as promising photosensitizers for dye-sensitized solar cells (DSSC). Based on theoretical and experimental data, the possibility of their application in DSSC was confirmed. To our knowledge, we find dye performance of complex is steric and rigid structure widely spread to efficiency. The spatial and electronic structures of the complexes were studied by means of the quantum chemical modeling using DFT and TD-DFT approaches. The adsorption energies of the complexes on TiO2 cluster were calculated and appeared to be very close in value. The Zn(II) complex has the biggest value of molar extinction.

Fluency of pharmaceutical drug names predicts perceived hazardousness, assumed side effects and willingness to buy.

PubMed

Dohle, Simone; Siegrist, Michael

2014-10-01

The impact of pharmaceutical drug names on people's evaluations and behavioural intentions is still uncertain. According to the representativeness heuristic, evaluations should be more positive for complex drug names; in contrast, fluency theory suggests that evaluations should be more positive for simple drug names. Results of three experimental studies showed that complex drug names were perceived as more hazardous than simple drug names and negatively influenced willingness to buy. The results are of particular importance given the fact that there is a worldwide trend to make more drugs available for self-medication. © The Author(s) 2013.

The electronically excited states of LH2 complexes from Rhodopseudomonas acidophila strain 10050 studied by time-resolved spectroscopy and dynamic Monte Carlo simulations. II. Homo-arrays of LH2 complexes reconstituted into phospholipid model membranes.

PubMed

Pflock, Tobias J; Oellerich, Silke; Krapf, Lisa; Southall, June; Cogdell, Richard J; Ullmann, G Matthias; Köhler, Jürgen

2011-07-21

We performed time-resolved spectroscopy on homoarrays of LH2 complexes from the photosynthetic purple bacterium Rhodopseudomonas acidophila. Variations of the fluorescence transients were monitored as a function of the excitation fluence and the repetition rate of the excitation. These parameters are directly related to the excitation density within the array and to the number of LH2 complexes that still carry a triplet state prior to the next excitation. Comparison of the experimental observations with results from dynamic Monte Carlo simulations for a model cluster of LH2 complexes yields qualitative agreement without the need for any free parameter and reveals the mutual relationship between energy transfer and annihilation processes.

Hybrid Structure White Organic Light Emitting Diode for Enhanced Efficiency by Varied Doping Rate.

PubMed

Kim, Dong-Eun; Kang, Min-Jae; Park, Gwang-Ryeol; Kim, Nam-Kyu; Lee, Burm-Jong; Kwon, Young-Soo; Shin, Hoon-Kyu

2016-03-01

Novel materials based on Zn(HPB)2 and Ir-complexes were synthesized as blue or red emitters, respectively. White organic light emitting diodes were fabricated using the Zn(HPB)2 as a blue emitting layer, Ir-complexes as a red emitting layer and Alq3 as a green emitting layer. The obtained experimental results, were based on white OLEDs fabricated using double emission layers of Zn(HPB)2 and Alq3:Ir-complexes. The doping rate of the Ir-complexes was varied at 0.4%, 0.6%, 0.8% and 1.0%. When the doping rate of the Alq3:Ir-complexes was 0.6%, a white emission was achieved. The Commission Internationale de l'Eclairage coordinates of the device's white emission were (0.316, 0.331) at an applied voltage of 10.75 V.

Dual binding mode in cohesin-dockerin complexes as assessed through stretching studies

NASA Astrophysics Data System (ADS)

Wojciechowski, Michał; Cieplak, Marek

2016-10-01

A recent experimental study by Jobst et al. of stretching of a wild-type (WT) cohesin-dockerin complex has identified two kinds of the force-displacement patterns, with a single or double-peaked final rupture, which are termed "short" and "long" here. This duality has been interpreted as arising from the existence of two kinds of binding. Here, we analyze the separation of two cohesin-dockerin complexes of C. thermocellum theoretically. We use a coarse-grained structure-based model and the values of the pulling speeds are nearly experimental. In their native states, the two systems differ in the mutual binding orientations of the molecules in the complex. We demonstrate that the WT complex (PDB:1OHZ) unravels along two possible pathways that are qualitatively consistent with the presence of the short and long patterns observed experimentally. On the other hand, the mutated complex (PDB:2CCL) leads only to short trajectories. The short and long stretching pathways also appear in the cohesin-dockerin-Xmodule complex (PDB:4IU3, WT) of R. flavefaciens. Thus the duality in the stretching patterns need not be necessarily due to the duality in binding.

Complex regulation of Hsf1-Skn7 activities by the catalytic subunits of PKA in Saccharomyces cerevisiae: experimental and computational evidences.

PubMed

Pérez-Landero, Sergio; Sandoval-Motta, Santiago; Martínez-Anaya, Claudia; Yang, Runying; Folch-Mallol, Jorge Luis; Martínez, Luz María; Ventura, Larissa; Guillén-Navarro, Karina; Aldana-González, Maximino; Nieto-Sotelo, Jorge

2015-07-27

The cAMP-dependent protein kinase regulatory network (PKA-RN) regulates metabolism, memory, learning, development, and response to stress. Previous models of this network considered the catalytic subunits (CS) as a single entity, overlooking their functional individualities. Furthermore, PKA-RN dynamics are often measured through cAMP levels in nutrient-depleted cells shortly after being fed with glucose, dismissing downstream physiological processes. Here we show that temperature stress, along with deletion of PKA-RN genes, significantly affected HSE-dependent gene expression and the dynamics of the PKA-RN in cells growing in exponential phase. Our genetic analysis revealed complex regulatory interactions between the CS that influenced the inhibition of Hsf1/Skn7 transcription factors. Accordingly, we found new roles in growth control and stress response for Hsf1/Skn7 when PKA activity was low (cdc25Δ cells). Experimental results were used to propose an interaction scheme for the PKA-RN and to build an extension of a classic synchronous discrete modeling framework. Our computational model reproduced the experimental data and predicted complex interactions between the CS and the existence of a repressor of Hsf1/Skn7 that is activated by the CS. Additional genetic analysis identified Ssa1 and Ssa2 chaperones as such repressors. Further modeling of the new data foresaw a third repressor of Hsf1/Skn7, active only in the absence of Tpk2. By averaging the network state over all its attractors, a good quantitative agreement between computational and experimental results was obtained, as the averages reflected more accurately the population measurements. The assumption of PKA being one molecular entity has hindered the study of a wide range of behaviors. Additionally, the dynamics of HSE-dependent gene expression cannot be simulated accurately by considering the activity of single PKA-RN components (i.e., cAMP, individual CS, Bcy1, etc.). We show that the differential roles of the CS are essential to understand the dynamics of the PKA-RN and its targets. Our systems level approach, which combined experimental results with theoretical modeling, unveils the relevance of the interaction scheme for the CS and offers quantitative predictions for several scenarios (WT vs. mutants in PKA-RN genes and growth at optimal temperature vs. heat shock).

Theoretical study of the magnetic exchange coupling behavior substituting Cr(III) with Mo(III) in cyano-bridged transition metal complexes

NASA Astrophysics Data System (ADS)

Zhang, Yi-Quan; Luo, Cheng-Lin

Molecular magnetism in a series of cyano-bridged first and second transition metal complexes has been investigated using density functional theory (DFT) combined with the broken-symmetry (BS) approach. Several exchange-correlation (XC) functionals in the ADF package were used to investigate complexes I [-(Me3tacn)2(cyclam)NiMo2(CN)6]2+, II [-(Me3tacn)2(cyclam)Ni-Cr2(CN)6]2+, III [(Me3tacn)6MnMo6(CN)18]2+, and IV [(Me3tacn)6MnCr6(CN)18]2+ (Me3tacn = N,N?,N‴-trimethyl-1,4,7-triazacyclononane). For models A (the molded structure of complex I) and B (the modeled structure of complex II), all the XCs given qualitatively reasonable results and predict ferromagnetic coupling character between M (M = MoIII for A or CrIII for B) and NiII in coincidence with the experimental results (see Tables and ). The calculated using Operdew, OPBE, O3LYP, and B3LYP functionals and experimental J values show that substituting CrIII with MoIII will enhance the ferromagnetic exchange coupling interactions. But VWN, PW91, PBE, VSXC, and tau-HCTH functionals have no way to differentiate the relative strength of the intramolecular magnetic exchange coupling interactions of A and B correctly. For models C (the modeled structure of complex III) and D (the modeled structure of complex IV), all the XCs in ADF and B3LYP in Gaussian 03 with several basis sets show that substituting CrIII with MoIII will enhance the antiferromagnetic exchange coupling interactions. From the above calculations, the substitution of CrIII by MoIII will enhance the magnetic coupling interactions, whether the magnetic coupling interactions are ferro- or antiferromagnetic. Moreover, Kahn's model was applied to investigate the above facts.

Comparison of Hi-C results using in-solution versus in-nucleus ligation.

PubMed

Nagano, Takashi; Várnai, Csilla; Schoenfelder, Stefan; Javierre, Biola-Maria; Wingett, Steven W; Fraser, Peter

2015-08-26

Chromosome conformation capture and various derivative methods such as 4C, 5C and Hi-C have emerged as standard tools to analyze the three-dimensional organization of the genome in the nucleus. These methods employ ligation of diluted cross-linked chromatin complexes, intended to favor proximity-dependent, intra-complex ligation. During development of single-cell Hi-C, we devised an alternative Hi-C protocol with ligation in preserved nuclei rather than in solution. Here we directly compare Hi-C methods employing in-nucleus ligation with the standard in-solution ligation. We show in-nucleus ligation results in consistently lower levels of inter-chromosomal contacts. Through chromatin mixing experiments we show that a significantly large fraction of inter-chromosomal contacts are the result of spurious ligation events formed during in-solution ligation. In-nucleus ligation significantly reduces this source of experimental noise, and results in improved reproducibility between replicates. We also find that in-nucleus ligation eliminates restriction fragment length bias found with in-solution ligation. These improvements result in greater reproducibility of long-range intra-chromosomal and inter-chromosomal contacts, as well as enhanced detection of structural features such as topologically associated domain boundaries. We conclude that in-nucleus ligation captures chromatin interactions more consistently over a wider range of distances, and significantly reduces both experimental noise and bias. In-nucleus ligation creates higher quality Hi-C libraries while simplifying the experimental procedure. We suggest that the entire range of 3C applications are likely to show similar benefits from in-nucleus ligation.

Computational estimation of errors generated by lumping of physiologically-based pharmacokinetic (PBPK) interaction models of inhaled complex chemical mixtures

EPA Science Inventory

Many cases of environmental contamination result in concurrent or sequential exposure to more than one chemical. However, limitations of available resources make it unlikely that experimental toxicology will provide health risk information about all the possible mixtures to which...

An Isotopic Dilution Experiment Using Liquid Scintillation: A Simple Two-System, Two-Phase Analysis.

ERIC Educational Resources Information Center

Moehs, Peter J.; Levine, Samuel

1982-01-01

A simple isotonic, dilution analysis whose principles apply to methods of more complex radioanalyses is described. Suitable for clinical and instrumental analysis chemistry students, experimental manipulations are kept to a minimum involving only aqueous extraction before counting. Background information, procedures, and results are discussed.…

n-Gram-Based Indexing for Korean Text Retrieval.

ERIC Educational Resources Information Center

Lee, Joon Ho; Cho, Hyun Yang; Park, Hyouk Ro

1999-01-01

Discusses indexing methods in Korean text retrieval and proposes a new indexing method based on n-grams which can handle compound nouns effectively without dictionaries and complex linguistic knowledge. Experimental results show that n-gram-based indexing is considerably faster than morpheme-based indexing, and also provides better retrieval…

Writing To Facilitate Learning in Microbiology.

ERIC Educational Resources Information Center

Fisher, Linda E.

This paper describes a microbiology course that utilizes writing to facilitate learning of complex concepts, for communicating experimental results, and as a diagnostic tool for the instructor in monitoring the students' understanding of material on an on-going basis. In-class writing assignments that summarize subject units are accompanied by a…

Excited State Energetics and Dynamics of Large Molecules, Complexes and Clusters

DTIC Science & Technology

1988-07-01

tetracene. Ar (n=l-5) complexes, providing central information on microscopic solvent shifts. These studies were extended to M-metal atom com - plexes...corresponding to the bare molecule. At higher 2. Experimental stagnation pressures of Ar (p = 80-150 Toff) the contributions of van der Waals DPB. Ar, com - Our...gas aromatic-molecule complexes were docu- So - S1 transition of the trans-stilbene (TS)-Ar com - mented experimentally to lie in the rango - 30- plex

Oligomerization of G protein-coupled receptors: computational methods.

PubMed

Selent, J; Kaczor, A A

2011-01-01

Recent research has unveiled the complexity of mechanisms involved in G protein-coupled receptor (GPCR) functioning in which receptor dimerization/oligomerization may play an important role. Although the first high-resolution X-ray structure for a likely functional chemokine receptor dimer has been deposited in the Protein Data Bank, the interactions and mechanisms of dimer formation are not yet fully understood. In this respect, computational methods play a key role for predicting accurate GPCR complexes. This review outlines computational approaches focusing on sequence- and structure-based methodologies as well as discusses their advantages and limitations. Sequence-based approaches that search for possible protein-protein interfaces in GPCR complexes have been applied with success in several studies, but did not yield always consistent results. Structure-based methodologies are a potent complement to sequence-based approaches. For instance, protein-protein docking is a valuable method especially when guided by experimental constraints. Some disadvantages like limited receptor flexibility and non-consideration of the membrane environment have to be taken into account. Molecular dynamics simulation can overcome these drawbacks giving a detailed description of conformational changes in a native-like membrane. Successful prediction of GPCR complexes using computational approaches combined with experimental efforts may help to understand the role of dimeric/oligomeric GPCR complexes for fine-tuning receptor signaling. Moreover, since such GPCR complexes have attracted interest as potential drug target for diverse diseases, unveiling molecular determinants of dimerization/oligomerization can provide important implications for drug discovery.

Investigations of the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies

NASA Astrophysics Data System (ADS)

Li, Song; Zheng, Rui; Chen, Shan-Jun; Chen, Yan; Chen, Peng

2017-03-01

The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration. Two local minima, correlate with an anti-linear Rg-Cl-Br geometry and a nearly T-shaped structure, can also be located on each PES. The quantum bound state calculations enable us to investigate intermolecular vibrational states and rotational energy levels of the complexes. The transition frequencies are predicted and are fitted to obtain their corresponding spectroscopic constants. In general, the periodic trends are observed for this complex family. Comparisons with available experimental data for the collinear isomer of Ar-BrCl demonstrate reliability of our theoretical predictions, and our results for the other two isomers of Ar-BrCl as well as for other members of the complex family are also anticipated to be trustable. Except for the collinear isomer of Ar-BrCl, the data presented in this paper would be beneficial to improve our knowledge for these experimentally unknown species.

In search for instructional techniques to maximize the use of germane cognitive resources: A case of teaching complex tasks in physics

NASA Astrophysics Data System (ADS)

Sliva, Yekaterina

The purpose of this study was to introduce an instructional technique for teaching complex tasks in physics, test its effectiveness and efficiency, and understand cognitive processes taking place in learners' minds while they are exposed to this technique. The study was based primarily on cognitive load theory (CLT). CLT determines the amount of total cognitive load imposed on a learner by a learning task as combined intrinsic (invested in comprehending task complexity) and extraneous (wasteful) cognitive load. Working memory resources associated with intrinsic cognitive load are defined as germane resources caused by element interactivity that lead to learning, in contrast to extraneous working memory resources that are devoted to dealing with extraneous cognitive load. However, the amount of learner's working memory resources actually devoted to a task depends on how well the learner is engaged in the learning environment. Since total cognitive load has to stay within limits of working memory capacity, both extraneous and intrinsic cognitive load need to be reduced. In order for effective learning to occur, the use of germane cognitive resources should be maximized. In this study, the use of germane resources was maximized for two experimental groups by providing a learning environment that combined problem-solving procedure with prompts to self-explain with and without completion problems. The study tested three hypotheses and answered two research questions. The first hypothesis predicting that experimental treatments would reduce total cognitive load was not supported. The second hypothesis predicting that experimental treatments would increase performance was supported for the self-explanation group only. The third hypothesis that tested efficiency measure as adopted from Paas and van Merrienboer (1993) was not supported. As for the research question of whether the quality of self-explanations would change with time for the two experimental conditions, it was determined that time had a positive effect on such quality. The research question that investigated learners' attitudes towards the instructions revealed that experimental groups understood the main idea behind the suggested technique and positively reacted to it. The results of the study support the conclusions that (a) prompting learners to self-explain while independently solving problems can increase performance, especially on far transfer questions; (b) better performance is achieved in combination with increased mental effort; (c) self-explanations do not increase time on task; and (d) quality of self-explanations can be improved with time. Results based on the analyses of learners' attitudes further support that learners in the experimental groups understood the main idea behind the suggested techniques and positively reacted to them. The study also raised concern about application of efficiency formula for instructional conditions that increase both performance and mental effort in CLT. As a result, an alternative model was suggested to explain the relationship between performance and mental effort based on Yerkes-Dodson law (1908). Keywords: instructional design, cognitive load, complex tasks, problem-solving, self-explanation.

Numerical and experimental investigation of transverse injection flows

NASA Astrophysics Data System (ADS)

Erdem, E.; Kontis, K.

2010-04-01

The flow field resulting from a transverse injection through a slot into supersonic flow is numerically simulated by solving Favre-averaged Navier-Stokes equations with κ - ω SST turbulence model with corrections for compressibility and transition. Numerical results are compared to experimental data in terms of surface pressure profiles, boundary layer separation location, transition location, and flow structures at the upstream and downstream of the jet. Results show good agreement with experimental data for a wide range of pressure ratios and transition locations are captured with acceptable accuracy. κ - ω SST model provides quite accurate results for such a complex flow field. Moreover, few experiments involving a sonic round jet injected on a flat plate into high-speed crossflow at Mach 5 are carried out. These experiments are three-dimensional in nature. The effect of pressure ratio on three-dimensional jet interaction dynamics is sought. Jet penetration is found to be a non-linear function of jet to free stream momentum flux ratio.

Temporal complexity in emission from Anderson localized lasers

NASA Astrophysics Data System (ADS)

Kumar, Randhir; Balasubrahmaniyam, M.; Alee, K. Shadak; Mujumdar, Sushil

2017-12-01

Anderson localization lasers exploit resonant cavities formed due to structural disorder. The inherent randomness in the structure of these cavities realizes a probability distribution in all cavity parameters such as quality factors, mode volumes, mode structures, and so on, implying resultant statistical fluctuations in the temporal behavior. Here we provide direct experimental measurements of temporal width distributions of Anderson localization lasing pulses in intrinsically and extrinsically disordered coupled-microresonator arrays. We first illustrate signature exponential decays in the spatial intensity distributions of the lasing modes that quantify their localized character, and then measure the temporal width distributions of the pulsed emission over several configurations. We observe a dependence of temporal widths on the disorder strength, wherein the widths show a single-peaked, left-skewed distribution in extrinsic disorder and a dual-peaked distribution in intrinsic disorder. We propose a model based on coupled rate equations for an emitter and an Anderson cavity with a random mode structure, which gives excellent quantitative and qualitative agreement with the experimental observations. The experimental and theoretical analyses bring to the fore the temporal complexity in Anderson-localization-based lasing systems.

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

DOE PAGES

Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; ...

2016-04-20

Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree withmore » those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. As a result, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.« less

Experimental investigation of flow induced dust acoustic shock waves in a complex plasma

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

Jaiswal, S., E-mail: surabhijaiswal73@gmail.com; Bandyopadhyay, P.; Sen, A.

2016-08-15

We report on experimental observations of flow induced large amplitude dust-acoustic shock waves in a complex plasma. The experiments have been carried out in a Π shaped direct current glow discharge experimental device using kaolin particles as the dust component in a background of Argon plasma. A strong supersonic flow of the dust fluid is induced by adjusting the pumping speed and neutral gas flow into the device. An isolated copper wire mounted on the cathode acts as a potential barrier to the flow of dust particles. A sudden change in the gas flow rate is used to trigger themore » onset of high velocity dust acoustic shocks whose dynamics are captured by fast video pictures of the evolving structures. The physical characteristics of these shocks are delineated through a parametric scan of their dynamical properties over a range of flow speeds and potential hill heights. The observed evolution of the shock waves and their propagation characteristics are found to compare well with model numerical results based on a modified Korteweg-de-Vries-Burgers type equation.« less

Investigation of approximate models of experimental temperature characteristics of machines

NASA Astrophysics Data System (ADS)

Parfenov, I. V.; Polyakov, A. N.

2018-05-01

This work is devoted to the investigation of various approaches to the approximation of experimental data and the creation of simulation mathematical models of thermal processes in machines with the aim of finding ways to reduce the time of their field tests and reducing the temperature error of the treatments. The main methods of research which the authors used in this work are: the full-scale thermal testing of machines; realization of various approaches at approximation of experimental temperature characteristics of machine tools by polynomial models; analysis and evaluation of modelling results (model quality) of the temperature characteristics of machines and their derivatives up to the third order in time. As a result of the performed researches, rational methods, type, parameters and complexity of simulation mathematical models of thermal processes in machine tools are proposed.

Electromagnetic backscattering by corner reflectors

NASA Technical Reports Server (NTRS)

Balanis, C. A.; Griesser, T.

1986-01-01

The Geometrical Theory of Diffraction (GTD), which supplements Geometric Optics (GO), and the Physical Theory of Diffraction (PTD), which supplements Physical Optics (PO), are used to predict the backscatter cross sections of dihedral corner reflectors which have right, obtuse, or acute included angles. These theories allow individual backscattering mechanisms of the dihedral corner reflectors to be identified and provide good agreement with experimental results in the azimuthal plane. The advantages and disadvantages of the geometrical and physical theories are discussed in terms of their accuracy, usefulness, and complexity. Numerous comparisons of analytical results with experimental data are presented. While physical optics alone is more accurate and more useful than geometrical optics alone, the combination of geometrical optics and geometrical diffraction seems to out perform physical optics and physical diffraction when compared with experimental data, especially for acute angle dihedral corner reflectors.

Simulation and analysis of a model dinoflagellate predator-prey system

NASA Astrophysics Data System (ADS)

Mazzoleni, M. J.; Antonelli, T.; Coyne, K. J.; Rossi, L. F.

2015-12-01

This paper analyzes the dynamics of a model dinoflagellate predator-prey system and uses simulations to validate theoretical and experimental studies. A simple model for predator-prey interactions is derived by drawing upon analogies from chemical kinetics. This model is then modified to account for inefficiencies in predation. Simulation results are shown to closely match the model predictions. Additional simulations are then run which are based on experimental observations of predatory dinoflagellate behavior, and this study specifically investigates how the predatory dinoflagellate Karlodinium veneficum uses toxins to immobilize its prey and increase its feeding rate. These simulations account for complex dynamics that were not included in the basic models, and the results from these computational simulations closely match the experimentally observed predatory behavior of K. veneficum and reinforce the notion that predatory dinoflagellates utilize toxins to increase their feeding rate.

Definition and characterization of a "trypsinosome" from specific peptide characteristics by nano-HPLC-MS/MS and in silico analysis of complex protein mixtures.

PubMed

Le Bihan, Thierry; Robinson, Mark D; Stewart, Ian I; Figeys, Daniel

2004-01-01

Although HPLC-ESI-MS/MS is rapidly becoming an indispensable tool for the analysis of peptides in complex mixtures, the sequence coverage it affords is often quite poor. Low protein expression resulting in peptide signal intensities that fall below the limit of detection of the MS system in combination with differences in peptide ionization efficiency plays a significant role in this. A second important factor stems from differences in physicochemical properties of each peptide and how these properties relate to chromatographic retention and ultimate detection. To identify and understand those properties, we compared data from experimentally identified peptides with data from peptides predicted by in silico digest of all corresponding proteins in the experimental set. Three different complex protein mixtures extracted were used to define a training set to evaluate the amino acid retention coefficients based on linear regression analysis. The retention coefficients were also compared with other previous hydrophobic and retention scale. From this, we have constructed an empirical model that can be readily used to predict peptides that are likely to be observed on our HPLC-ESI-MS/MS system based on their physicochemical properties. Finally, we demonstrated that in silico prediction of peptides and their retention coefficients can be used to generate an inclusion list for a targeted mass spectrometric identification of low abundance proteins in complex protein samples. This approach is based on experimentally derived data to calibrate the method and therefore may theoretically be applied to any HPLC-MS/MS system on which data are being generated.

Three Co(II) complexes with a sexidentate N2O4-donor bis-Schiff base ligand: Synthesis, crystal structures, DFT studies, urease inhibition and molecular docking studies

NASA Astrophysics Data System (ADS)

Wang, Hu; Zhang, Xia; Zhao, Yu; Zhang, Dongmei; Jin, Fan; Fan, Yuhua

2017-11-01

Three new N2O4-donor bis-Schiff base Co(II) complexes, Co(C36H34N2O8)·2CH3OH (1), Co(C28H34N2O8S2)·H2O (2) and Co(C40H36N4O8)·3CH3OH (3) with distorted octahedral six-coordinate Co(II) centers were synthesized and determined by single crystal X-ray analysis. The X-ray crystallography shows that the metal atoms of three complexes are all six-coordinate with two nitrogen atoms from Cdbnd N groups, two oxygen atoms from ether groups and two carboxylic oxygen atoms in the mono-ligand, forming a distorted octahedral geometry. Theoretical studies of the three complexes were carried out by density functional theory (DFT) Becke's three-parameter hybrid (B3LYP) method employing the 6-31G basis set. The DFT studies indicate that the calculation is in accordance with the experimental results. Moreover, inhibition of jack bean urease by Co(II) complexes 1-3 have also been investigated. At the same time, a docking analysis using a DOCK program was conducted to determine the probable binding mode by inserting the complexes into the active site of jack bean urease. The experimental values and docking simulation exhibited that the complex 3 showed strong inhibitory activity (IC50 = 16.43 ± 2.35 μM) and the structure-activity relationships were further discussed.

Caenorhabditis elegans Evolves a New Architecture for the Multi-aminoacyl-tRNA Synthetase Complex*

PubMed Central

Havrylenko, Svitlana; Legouis, Renaud; Negrutskii, Boris; Mirande, Marc

2011-01-01

MARS is an evolutionary conserved supramolecular assembly of aminoacyl-tRNA synthetases found in eukaryotes. This complex was thought to be ubiquitous in the deuterostome and protostome clades of bilaterians because similar complexes were isolated from arthropods and vertebrates. However, several features of the component enzymes suggested that in the nematode Caenorhabditis elegans, a species grouped with arthropods in modern phylogeny, this complex might not exist, or should display a significantly different structural organization. C. elegans was also taken as a model system to study in a multicellular organism amenable to experimental approaches, the reason for existence of these supramolecular entities. Here, using a proteomic approach, we have characterized the components of MARS in C. elegans. We show that this organism evolved a specific structural organization of this complex, which contains several bona fide components of the MARS complexes known so far, but also displays significant variations. These data highlight molecular evolution events that took place after radiation of bilaterians. Remarkably, it shows that expansion of MARS assembly in metazoans is not linear, but is the result of additions but also of subtractions along evolution. We then undertook an experimental approach, using inactivation of the endogenous copy of methionyl-tRNA synthetase by RNAi and expression of transgenic variants, to understand the role in complex assembly and the in vivo functionality, of the eukaryotic-specific domains appended to aminoacyl-tRNA synthetases. We show that rescue of the worms and assembly of transgenic variants into MARS rest on the presence of these appended domains. PMID:21685384

Caenorhabditis elegans evolves a new architecture for the multi-aminoacyl-tRNA synthetase complex.

PubMed

Havrylenko, Svitlana; Legouis, Renaud; Negrutskii, Boris; Mirande, Marc

2011-08-12

MARS is an evolutionary conserved supramolecular assembly of aminoacyl-tRNA synthetases found in eukaryotes. This complex was thought to be ubiquitous in the deuterostome and protostome clades of bilaterians because similar complexes were isolated from arthropods and vertebrates. However, several features of the component enzymes suggested that in the nematode Caenorhabditis elegans, a species grouped with arthropods in modern phylogeny, this complex might not exist, or should display a significantly different structural organization. C. elegans was also taken as a model system to study in a multicellular organism amenable to experimental approaches, the reason for existence of these supramolecular entities. Here, using a proteomic approach, we have characterized the components of MARS in C. elegans. We show that this organism evolved a specific structural organization of this complex, which contains several bona fide components of the MARS complexes known so far, but also displays significant variations. These data highlight molecular evolution events that took place after radiation of bilaterians. Remarkably, it shows that expansion of MARS assembly in metazoans is not linear, but is the result of additions but also of subtractions along evolution. We then undertook an experimental approach, using inactivation of the endogenous copy of methionyl-tRNA synthetase by RNAi and expression of transgenic variants, to understand the role in complex assembly and the in vivo functionality, of the eukaryotic-specific domains appended to aminoacyl-tRNA synthetases. We show that rescue of the worms and assembly of transgenic variants into MARS rest on the presence of these appended domains.

Density functional theory study on aqueous aluminum-fluoride complexes: exploration of the intrinsic relationship between water-exchange rate constants and structural parameters for monomer aluminum complexes.

PubMed

Jin, Xiaoyan; Qian, Zhaosheng; Lu, Bangmei; Yang, Wenjing; Bi, Shuping

2011-01-01

Density functional theory (DFT) calculation is carried out to investigate the structures, (19)F and (27)Al NMR chemical shifts of aqueous Al-F complexes and their water-exchange reactions. The following investigations are performed in this paper: (1) the microscopic properties of typical aqueous Al-F complexes are obtained at the level of B3LYP/6-311+G**. Al-OH(2) bond lengths increase with F(-) replacing inner-sphere H(2)O progressively, indicating labilizing effect of F(-) ligand. The Al-OH(2) distance trans to fluoride is longer than other Al-OH(2) distance, accounting for trans effect of F(-) ligand. (19)F and (27)Al NMR chemical shifts are calculated using GIAO method at the HF/6-311+G** level relative to F(H(2)O)(6)(-) and Al(H(2)O)(6)(3+) references, respectively. The results are consistent with available experimental values; (2) the dissociative (D) activated mechanism is observed by modeling water-exchange reaction for [Al(H(2)O)(6-i)F(i)]((3-i)+) (i = 1-4). The activation energy barriers are found to decrease with increasing F(-) substitution, which is in line with experimental rate constants (k(ex)). The log k(ex) of AlF(3)(H(2)O)(3)(0) and AlF(4)(H(2)O)(2)(-) are predicted by three ways. The results indicate that the correlation between log k(ex) and Al-O bond length as well as the given transmission coefficient allows experimental rate constants to be predicted, whereas the correlation between log k(ex) and activation free energy is poor; (3) the environmental significance of this work is elucidated by the extension toward three fields, that is, polyaluminum system, monomer Al-organic system and other metal ions system with high charge-to-radius ratio.

Single hydration of the peptide bond: the case of the Vince lactam.

PubMed

Écija, Patricia; Basterretxea, Francisco J; Lesarri, Alberto; Millán, Judith; Castaño, Fernando; Cocinero, Emilio J

2012-10-18

2-Azabicyclo[2.2.1]hept-5-en-3-one (ABH or Vince lactam) and its monohydrated complex (ABH···H(2)O) have been observed in a supersonic jet by Fourier transform microwave spectroscopy. ABH is broadly used in the synthesis of therapeutic drugs, whereas the ABH···H(2)O system offers a simple model to explain the conformational preferences of water linked to a constrained peptidic bond. A single predominant form of the Vince lactam and its singly hydrated complex have been detected, determining the rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling tensor. The monohydrated complex is stabilized by two hydrogen bonds (C═O···H-O and N-H···O) closing a six-membered ring. The complexation energy has been estimated to be ∼10 kJ mol(-1) from experimental results. In addition, the observed structure in the gas phase has been compared with solid-phase diffraction data. The structural parameters and binding energies of ABH···H(2)O have also been compared with similar molecules containing peptide bonds. Ab initio (MP2) and density functional (M06-2X and B3LYP) methods have supported the experimental work, describing the rotational parameters and conformational landscape of the title compound and its singly hydrated complex.

A quantum dynamical study of the rotation of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complex.

PubMed

Gonzalez, Megan E; Eckert, Juergen; Aquino, Adelia J A; Poirier, Bill

2018-04-21

Progress in the hydrogen fuel field requires a clear understanding and characterization of how materials of interest interact with hydrogen. Due to the inherently quantum mechanical nature of hydrogen nuclei, any theoretical studies of these systems must be treated quantum dynamically. One class of material that has been examined in this context are dihydrogen complexes. Since their discovery by Kubas in 1984, many such complexes have been studied both experimentally and theoretically. This particular study examines the rotational dynamics of the dihydrogen ligand in the Fe(H) 2 (H 2 )(PEtPh 2 ) 3 complex, allowing for full motion in both the rotational degrees of freedom and treating the quantum dynamics (QD) explicitly. A "gas-phase" global potential energy surface is first constructed using density functional theory with the Becke, 3-parameter, Lee-Yang-Parr functional; this is followed by an exact QD calculation of the corresponding rotation/libration states. The results provide insight into the dynamical correlation of the two rotation angles as well as a comprehensive analysis of both ground- and excited-state librational tunneling splittings. The latter was computed to be 6.914 cm -1 -in excellent agreement with the experimental value of 6.4 cm -1 . This work represents the first full-dimensional ab initio exact QD calculation ever performed for dihydrogen ligand rotation in a coordination complex.

A quantum dynamical study of the rotation of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complex

NASA Astrophysics Data System (ADS)

Gonzalez, Megan E.; Eckert, Juergen; Aquino, Adelia J. A.; Poirier, Bill

2018-04-01

Progress in the hydrogen fuel field requires a clear understanding and characterization of how materials of interest interact with hydrogen. Due to the inherently quantum mechanical nature of hydrogen nuclei, any theoretical studies of these systems must be treated quantum dynamically. One class of material that has been examined in this context are dihydrogen complexes. Since their discovery by Kubas in 1984, many such complexes have been studied both experimentally and theoretically. This particular study examines the rotational dynamics of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 complex, allowing for full motion in both the rotational degrees of freedom and treating the quantum dynamics (QD) explicitly. A "gas-phase" global potential energy surface is first constructed using density functional theory with the Becke, 3-parameter, Lee-Yang-Parr functional; this is followed by an exact QD calculation of the corresponding rotation/libration states. The results provide insight into the dynamical correlation of the two rotation angles as well as a comprehensive analysis of both ground- and excited-state librational tunneling splittings. The latter was computed to be 6.914 cm-1—in excellent agreement with the experimental value of 6.4 cm-1. This work represents the first full-dimensional ab initio exact QD calculation ever performed for dihydrogen ligand rotation in a coordination complex.

MAJIQ-SPEL: Web-tool to interrogate classical and complex splicing variations from RNA-Seq data.

PubMed

Green, Christopher J; Gazzara, Matthew R; Barash, Yoseph

2017-09-11

Analysis of RNA sequencing (RNA-Seq) data have highlighted the fact that most genes undergo alternative splicing (AS) and that these patterns are tightly regulated. Many of these events are complex, resulting in numerous possible isoforms that quickly become difficult to visualize, interpret, and experimentally validate. To address these challenges we developed MAJIQ-SPEL, a web-tool that takes as input local splicing variations (LSVs) quantified from RNA-Seq data and provides users with visualization and quantification of gene isoforms associated with those. Importantly, MAJIQ-SPEL is able to handle both classical (binary) and complex, non-binary, splicing variations. Using a matching primer design algorithm it also suggests users possible primers for experimental validation by RT-PCR and displays those, along with the matching protein domains affected by the LSV, on UCSC Genome Browser for further downstream analysis. Program and code will be available at http://majiq.biociphers.org/majiq-spel. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Exchange coupling and magnetic anisotropy of exchanged-biased quantum tunnelling single-molecule magnet Ni3Mn2 complexes using theoretical methods based on Density Functional Theory.

PubMed

Gómez-Coca, Silvia; Ruiz, Eliseo

2012-03-07

The magnetic properties of a new family of single-molecule magnet Ni(3)Mn(2) complexes were studied using theoretical methods based on Density Functional Theory (DFT). The first part of this study is devoted to analysing the exchange coupling constants, focusing on the intramolecular as well as the intermolecular interactions. The calculated intramolecular J values were in excellent agreement with the experimental data, which show that all the couplings are ferromagnetic, leading to an S = 7 ground state. The intermolecular interactions were investigated because the two complexes studied do not show tunnelling at zero magnetic field. Usually, this exchange-biased quantum tunnelling is attributed to the presence of intermolecular interactions calculated with the help of theoretical methods. The results indicate the presence of weak intermolecular antiferromagnetic couplings that cannot explain the ferromagnetic value found experimentally for one of the systems. In the second part, the goal is to analyse magnetic anisotropy through the calculation of the zero-field splitting parameters (D and E), using DFT methods including the spin-orbit effect.

What's in a Name?

NASA Astrophysics Data System (ADS)

da Fontoura Costa, Luciano

Among the several findings deriving from the application of complex network formalism to the investigation of natural phenomena, the fact that linguistic constructions follow power laws presents special interest for its potential implications for psychology and brain science. By corresponding to one of the most essentially human manifestations, such language-related properties suggest that similar dynamics may also be inherent to the brain areas related to language and associative memory, and perhaps even consciousness. The present work reports a preliminary experimental investigation aimed at characterizing and modeling the flow of sequentially induced associations between words from the English language in terms of complex networks. The data is produced through a psychophysical experiment where a word is presented to the subject, who is requested to associate another word. Complex network and graph theory formalism and measurements are applied in order to characterize the experimental data. Several interesting results are identified, including the characterization of attraction basins, association asymmetries, context biasing, as well as a possible power-law underlying word associations, which could be explained by the appearance of strange loops along the hierarchical structure underlying word categories.

Lanthanide and transition metal complexes of bioactive coumarins: molecular modeling and spectroscopic studies.

PubMed

Georgieva, I; Mihaylov, Tz; Trendafilova, N

2014-06-01

The present paper summarizes theoretical and spectroscopic investigations on a series of active coumarins and their lanthanide and transition metal complexes with application in medicine and pharmacy. Molecular modeling as well as IR, Raman, NMR and electronic spectral simulations at different levels of theory were performed to obtain important molecular descriptors: total energy, formation energy, binding energy, stability, conformations, structural parameters, electron density distribution, molecular electrostatic potential, Fukui functions, atomic charges, and reactive indexes. The computations are performed both in gas phase and in solution with consideration of the solvent effect on the molecular structural and energetic parameters. The investigations have shown that the advanced computational methods are reliable for prediction of the metal-coumarin binding mode, electron density distribution, thermodynamic properties as well as the strength and nature of the metal-coumarin interaction (not experimentally accessible) and correctly interpret the experimental spectroscopic data. Known results from biological tests for cytotoxic, antimicrobial, anti-fungal, spasmolytic and anti-HIV activities on the studied metal complexes are reported and discussed. Copyright © 2014 Elsevier Inc. All rights reserved.

Locomotor activity, object exploration and space preference in children with autism and Down syndrome.

PubMed

Kawa, Rafał; Pisula, Ewa

2010-01-01

There have been ambiguous accounts of exploration in children with intellectual disabilities with respect to the course of that exploration, and in particular the relationship between the features of explored objects and exploratory behaviour. It is unclear whether reduced exploratory activity seen with object exploration but not with locomotor activity is autism-specific or if it is also present in children with other disabilities. The purpose of the present study was to compare preschool children with autism with their peers with Down syndrome and typical development in terms of locomotor activity and object exploration and to determine whether the complexity of explored objects affects the course of exploration activity in children with autism. In total there were 27 children in the study. The experimental room was divided into three zones equipped with experimental objects providing visual stimulation of varying levels of complexity. Our results indicate that children with autism and Down syndrome differ from children with typical development in terms of some measures of object exploration (i.e. looking at objects) and time spent in the zone with the most visually complex objects.

77 FR 485 - Wind Plant Performance-Public Meeting on Modeling and Testing Needs for Complex Air Flow...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-01-05

... modeling needs and experimental validation techniques for complex flow phenomena in and around off- shore... experimental validation. Ultimately, research in this area may lead to significant improvements in wind plant... meeting will consist of an initial plenary session in which invited speakers will survey available...

Retention of Habitat Complexity Minimizes Disassembly of Reef Fish Communities following Disturbance: A Large-Scale Natural Experiment

PubMed Central

Emslie, Michael J.; Cheal, Alistair J.; Johns, Kerryn A.

2014-01-01

High biodiversity ecosystems are commonly associated with complex habitats. Coral reefs are highly diverse ecosystems, but are under increasing pressure from numerous stressors, many of which reduce live coral cover and habitat complexity with concomitant effects on other organisms such as reef fishes. While previous studies have highlighted the importance of habitat complexity in structuring reef fish communities, they employed gradient or meta-analyses which lacked a controlled experimental design over broad spatial scales to explicitly separate the influence of live coral cover from overall habitat complexity. Here a natural experiment using a long term (20 year), spatially extensive (∼115,000 kms2) dataset from the Great Barrier Reef revealed the fundamental importance of overall habitat complexity for reef fishes. Reductions of both live coral cover and habitat complexity had substantial impacts on fish communities compared to relatively minor impacts after major reductions in coral cover but not habitat complexity. Where habitat complexity was substantially reduced, species abundances broadly declined and a far greater number of fish species were locally extirpated, including economically important fishes. This resulted in decreased species richness and a loss of diversity within functional groups. Our results suggest that the retention of habitat complexity following disturbances can ameliorate the impacts of coral declines on reef fishes, so preserving their capacity to perform important functional roles essential to reef resilience. These results add to a growing body of evidence about the importance of habitat complexity for reef fishes, and represent the first large-scale examination of this question on the Great Barrier Reef. PMID:25140801

Retention of habitat complexity minimizes disassembly of reef fish communities following disturbance: a large-scale natural experiment.

PubMed

Emslie, Michael J; Cheal, Alistair J; Johns, Kerryn A

2014-01-01

High biodiversity ecosystems are commonly associated with complex habitats. Coral reefs are highly diverse ecosystems, but are under increasing pressure from numerous stressors, many of which reduce live coral cover and habitat complexity with concomitant effects on other organisms such as reef fishes. While previous studies have highlighted the importance of habitat complexity in structuring reef fish communities, they employed gradient or meta-analyses which lacked a controlled experimental design over broad spatial scales to explicitly separate the influence of live coral cover from overall habitat complexity. Here a natural experiment using a long term (20 year), spatially extensive (∼ 115,000 kms(2)) dataset from the Great Barrier Reef revealed the fundamental importance of overall habitat complexity for reef fishes. Reductions of both live coral cover and habitat complexity had substantial impacts on fish communities compared to relatively minor impacts after major reductions in coral cover but not habitat complexity. Where habitat complexity was substantially reduced, species abundances broadly declined and a far greater number of fish species were locally extirpated, including economically important fishes. This resulted in decreased species richness and a loss of diversity within functional groups. Our results suggest that the retention of habitat complexity following disturbances can ameliorate the impacts of coral declines on reef fishes, so preserving their capacity to perform important functional roles essential to reef resilience. These results add to a growing body of evidence about the importance of habitat complexity for reef fishes, and represent the first large-scale examination of this question on the Great Barrier Reef.

Cardiorespiratory adaptation to breath-holding in air: Analysis via a cardiopulmonary simulation model.

PubMed

Albanese, Antonio; Limei Cheng; Ursino, Mauro; Chbat, Nicolas W

2015-01-01

Apnea via breath-holding (BH) in air induces cardiorespiratory adaptation that involves the activation of several reflex mechanisms and their complex interactions. Hence, the effects of BH in air on cardiorespiratory function can become hardly predictable and difficult to be interpreted. Particularly, the effect on heart rate is not yet completely understood because of the contradicting results of different physiological studies. In this paper we apply our previously developed cardiopulmonary model (CP Model) to a scenario of BH with a twofold intent: (1) further validating the CP Model via comparison against experimental data; (2) gaining insights into the physiological reasoning for such contradicting experimental results. Model predictions agreed with published experimental animal and human data and indicated that heart rate increases during BH in air. Changes in the balance between sympathetic and vagal effects on heart rate within the model proved to be effective in inverting directions of the heart rate changes during BH. Hence, the model suggests that intra-subject differences in such sympatho-vagal balance may be one of the reasons for the contradicting experimental results.

Comparing fluid mechanics models with experimental data.

PubMed Central

Spedding, G R

2003-01-01

The art of modelling the physical world lies in the appropriate simplification and abstraction of the complete problem. In fluid mechanics, the Navier-Stokes equations provide a model that is valid under most circumstances germane to animal locomotion, but the complexity of solutions provides strong incentive for the development of further, more simplified practical models. When the flow organizes itself so that all shearing motions are collected into localized patches, then various mathematical vortex models have been very successful in predicting and furthering the physical understanding of many flows, particularly in aerodynamics. Experimental models have the significant added convenience that the fluid mechanics can be generated by a real fluid, not a model, provided the appropriate dimensionless groups have similar values. Then, analogous problems can be encountered in making intelligible but independent descriptions of the experimental results. Finally, model predictions and experimental results may be compared if, and only if, numerical estimates of the likely variations in the tested quantities are provided. Examples from recent experimental measurements of wakes behind a fixed wing and behind a bird in free flight are used to illustrate these principles. PMID:14561348

Low temperature FTIR, Raman, NMR spectroscopic and theoretical study of hydroxyethylammonium picrate

NASA Astrophysics Data System (ADS)

Sudharsana, N.; Sharma, A.; Kuş, N.; Fausto, R.; Luísa Ramos, M.; Krishnakumar, V.; Pal, R.; Guru Row, T. N.; Nagalakshmi, R.

2016-01-01

A combined experimental (infrared, Raman and NMR) and theoretical quantum chemical study is performed on the charge-transfer complex hydroxyethylammonium picrate (HEAP). The infrared (IR) spectra for HEAP were recorded at various temperatures, ranging from 16 K to 299 K, and the Raman spectrum was recorded at room temperature. A comparison of the experimental IR and Raman spectra with the corresponding calculated spectra was done, in order to facilitate interpretation of the experimental data. Formation of the HEAP complex is evidenced by the presence of the most prominent characteristic bands of the constituting groups of the charge-transfer complex [e.g., NH3+, CO- and NO2]. Vibrational spectroscopic analysis, together with natural bond orbital (NBO) and theoretical charge density analysis in the crystalline phase, was used to shed light on relevant structural details of HEAP resulting from deprotonation of picric acid followed by formation of a hydrogen bond of the N-H⋯OC type between the hydroxyethylammonium cation and the picrate. 13C and 1H NMR spectroscopic analysis are also presented for the DMSO-d6 solution of the compound revealing that in that medium the HEAP crystal dissolves forming the free picrate and hydroxyethylammonium ions. Finally, the electron excitation analysis of HEAP was performed in an attempt to determine the nature of the most important excited states responsible for the NLO properties exhibited by the compound.

Understanding the role of dynamics in the iron sulfur cluster molecular machine.

PubMed

di Maio, Danilo; Chandramouli, Balasubramanian; Yan, Robert; Brancato, Giuseppe; Pastore, Annalisa

2017-01-01

The bacterial proteins IscS, IscU and CyaY, the bacterial orthologue of frataxin, play an essential role in the biological machine that assembles the prosthetic FeS cluster groups on proteins. They form functionally binary and ternary complexes both in vivo and in vitro. Yet, the mechanism by which they work remains unclear. We carried out extensive molecular dynamics simulations to understand the nature of their interactions and the role of dynamics starting from the crystal structure of a IscS-IscU complex and the experimentally-based model of a ternary IscS-IscU-CyaY complex and used nuclear magnetic resonance to experimentally test the interface. We show that, while being firmly anchored to IscS, IscU has a pivotal motion around the interface. Our results also describe how the catalytic loop of IscS can flip conformation to allow FeS cluster assembly. This motion is hampered in the ternary complex explaining its inhibitory properties in cluster formation. We conclude that the observed 'fluid' IscS-IscU interface provides the binary complex with a functional adaptability exploited in partner recognition and unravels the molecular determinants of the reported inhibitory action of CyaY in the IscS-IscU-CyaY complex explained in terms of the hampering effect on specific IscU-IscS movements. Our study provides the first mechanistic basis to explain how the IscS-IscU complex selects its binding partners and supports the inhibitory role of CyaY in the ternary complex. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

Evaluating mating compatibility within fruit fly cryptic species complexes and the potential role of sex pheromones in pre-mating isolation

PubMed Central

Juárez, M. Laura; Devescovi, Francisco; Břízová, Radka; Bachmann, Guillermo; Segura, Diego F.; Kalinová, Blanka; Fernández, Patricia; Ruiz, M. Josefina; Yang, Jianquan; Teal, Peter E.A.; Cáceres, Carlos; Vreysen, Marc J.B.; Hendrichs, Jorge; Vera, M. Teresa

2015-01-01

Abstract The study of sexual behavior and the identification of the signals involved in mate recognition between con-specifics are key components that can shed some light, as part of an integrative taxonomic approach, in delimitating species within species complexes. In the Tephritidae family several species complexes have received particular attention as they include important agricultural pests such as the Ceratitis fasciventris (Bezzi), Ceratitis anonae (Graham) and Ceratitis rosa Karsch (FAR) complex, the Bactrocera dorsalis (Hendel) complex and the Anastrepha fraterculus (Wiedemann) complex. Here the value and usefulness of a methodology that uses walk-in field cages with host trees to assess, under semi-natural conditions, mating compatibility within these complexes is reviewed, and the same methodology to study the role of chemical communication in pre-mating isolation among Anastrepha fraterculus populations is used. Results showed that under the same experimental conditions it was possible to distinguish an entire range of different outcomes: from full mating compatibility among some populations to complete assortative mating among others. The effectiveness of the methodology in contributing to defining species limits was shown in two species complexes: Anastrepha fraterculus and Bactrocera dorsalis, and in the case of the latter the synonymization of several established species was published. We conclude that walk-in field cages constitute a powerful tool to measure mating compatibility, which is also useful to determine the role of chemical signals in species recognition. Overall, this experimental approach provides a good source of information about reproductive boundaries to delimit species. However, it needs to be applied as part of an integrative taxonomic approach that simultaneously assesses cytogenetic, molecular, physiological and morphological traits in order to reach more robust species delimitations. PMID:26798257

C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC)2:C-1311 complex

NASA Astrophysics Data System (ADS)

Laskowski, Tomasz; Borzyszkowska, Julia; Grynda, Jakub; Mazerski, Jan

2017-08-01

Imidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming symmetrical DNA:drug 1:2 mol/mol complex. Intercalation site was located upon the DNA-ligand proton/proton dipolar couplings observed in the NOESY spectrum and the performed MD simulations. NMR-derived stereostructure was hence refined by restrained MD using distance restraints obtained from the NOESY data and the result was compared with MD-derived structure of the proposed complex, obtained from the calculations performed with distance restraints applied only for hydrogen bonds in the terminal GC base pairs. The results of both simulations were coherent. Basing on the observed C-1311's intercalation sites and on our previous results concerning the d(CGATCG)2:C-1311 complex, we stated that AG/GA sequences are the preferred binding sites of imidazoacridinone C-1311.

A microfluidic investigation of gas exsolution in glass and shale fracture networks

NASA Astrophysics Data System (ADS)

Porter, M. L.; Jimenez-Martinez, J.; Harrison, A.; Currier, R.; Viswanathan, H. S.

2016-12-01

Microfluidic investigations of pore-scale fluid flow and transport phenomena has steadily increased in recent years. In these investigations fluid flow is restricted to two-dimensions allowing for real-time visualization and quantification of complex flow and reactive transport behavior, which is difficult to obtain in other experimental systems. In this work, we describe a unique high pressure (up to 10.3 MPa) and temperature (up to 80 °C) microfluidics experimental system that allows us to investigate fluid flow and transport in geo-material (e.g., shale, Portland cement, etc.) micromodels. The use of geo-material micromodels allows us to better represent fluid-rock interactions including wettability, chemical reactivity, and nano-scale porosity at conditions representative of natural subsurface environments. Here, we present experimental results in fracture systems with applications to hydrocarbon mobility in fractured rocks. Complex fracture network patterns are derived from 3D x-ray tomography images of actual fractures created in shale rock cores. We use both shale and glass micromodels, allowing for a detailed comparison between flow phenomena in the different materials. We discuss results from two-phase gas (CO2 and N2) injection experiments designed to enhance oil recovery. In these experiments gas was injected into micromodels saturated with oil and allowed to soak for approximately 12 hours at elevated pressures. The pressure in the system was then decreased to atmospheric, causing the gas to expand and/or dissolve out of solution, subsequently mobilizing the oil. In addition to the experimental results, we present a relatively simple model designed to quantify the amount of oil mobilized as a function of decreasing system pressure. We will show comparisons between the experiments and model, and discuss the potential use of the model in field-scale reservoir simulations.

Validation of design procedure and performance modeling of a heat and fluid transport field experiment in the unsaturated zone

NASA Astrophysics Data System (ADS)

Nir, A.; Doughty, C.; Tsang, C. F.

Validation methods which developed in the context of deterministic concepts of past generations often cannot be directly applied to environmental problems, which may be characterized by limited reproducibility of results and highly complex models. Instead, validation is interpreted here as a series of activities, including both theoretical and experimental tests, designed to enhance our confidence in the capability of a proposed model to describe some aspect of reality. We examine the validation process applied to a project concerned with heat and fluid transport in porous media, in which mathematical modeling, simulation, and results of field experiments are evaluated in order to determine the feasibility of a system for seasonal thermal energy storage in shallow unsaturated soils. Technical details of the field experiments are not included, but appear in previous publications. Validation activities are divided into three stages. The first stage, carried out prior to the field experiments, is concerned with modeling the relevant physical processes, optimization of the heat-exchanger configuration and the shape of the storage volume, and multi-year simulation. Subjects requiring further theoretical and experimental study are identified at this stage. The second stage encompasses the planning and evaluation of the initial field experiment. Simulations are made to determine the experimental time scale and optimal sensor locations. Soil thermal parameters and temperature boundary conditions are estimated using an inverse method. Then results of the experiment are compared with model predictions using different parameter values and modeling approximations. In the third stage, results of an experiment performed under different boundary conditions are compared to predictions made by the models developed in the second stage. Various aspects of this theoretical and experimental field study are described as examples of the verification and validation procedure. There is no attempt to validate a specific model, but several models of increasing complexity are compared with experimental results. The outcome is interpreted as a demonstration of the paradigm proposed by van der Heijde, 26 that different constituencies have different objectives for the validation process and therefore their acceptance criteria differ also.

Removal of Cr(VI) from Aqueous Environments Using Micelle-Clay Adsorption

PubMed Central

Qurie, Mohannad; Khamis, Mustafa; Manassra, Adnan; Ayyad, Ibrahim; Nir, Shlomo; Scrano, Laura; Bufo, Sabino A.; Karaman, Rafik

2013-01-01

Removal of Cr(VI) from aqueous solutions under different conditions was investigated using either clay (montmorillonite) or micelle-clay complex, the last obtained by adsorbing critical micelle concentration of octadecyltrimethylammonium ions onto montmorillonite. Batch experiments showed the effects of contact time, adsorbent dosage, and pH on the removal efficiency of Cr(VI) from aqueous solutions. Langmuir adsorption isotherm fitted the experimental data giving significant results. Filtration experiments using columns filled with micelle-clay complex mixed with sand were performed to assess Cr(VI) removal efficiency under continuous flow at different pH values. The micelle-clay complex used in this study was capable of removing Cr(VI) from aqueous solutions without any prior acidification of the sample. Results demonstrated that the removal effectiveness reached nearly 100% when using optimal conditions for both batch and continuous flow techniques. PMID:24222757

Dynamic deformation of soft soil media: Experimental studies and mathematical modeling

NASA Astrophysics Data System (ADS)

Balandin, V. V.; Bragov, A. M.; Igumnov, L. A.; Konstantinov, A. Yu.; Kotov, V. L.; Lomunov, A. K.

2015-05-01

A complex experimental-theoretical approach to studying the problem of high-rate strain of soft soil media is presented. This approach combines the following contemporary methods of dynamical tests: the modified Hopkinson-Kolsky method applied tomedium specimens contained in holders and the method of plane wave shock experiments. The following dynamic characteristics of sand soils are obtained: shock adiabatic curves, bulk compressibility curves, and shear resistance curves. The obtained experimental data are used to study the high-rate strain process in the system of a split pressure bar, and the constitutive relations of Grigoryan's mathematical model of soft soil medium are verified by comparing the results of computational and natural test experiments of impact and penetration.

Experimental and Numerical Analysis of Fracture in 41Cr4 Steel - Issues of the Stationary Cracks

NASA Astrophysics Data System (ADS)

Graba, M.

2018-02-01

This paper analyzes the process of fracture in 41Cr4 steel on the basis of experimental and numerical data obtained for non-propagating cracks. The author's previous and latest experimental results were used to determine the apparent crack initiation moment and fracture toughness for the material under plane strain conditions. Numerical simulations were carried out to assess changes in the J-integral, the crack tip opening displacement, the size of the plastic region and the distribution of stresses around the crack tip. A complex numerical analysis based on the true stress-strain curve was performed to determine the behavior of 41Cr4 steel under increasing external loads.

Micromechanical model for protein materials: From macromolecules to macroscopic fibers

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Computational analysis of forebody tangential slot blowing

NASA Technical Reports Server (NTRS)

Gee, Ken; Agosta-Greenman, Roxana M.; Rizk, Yehia M.; Schiff, Lewis B.; Cummings, Russell M.

1994-01-01

An overview of the computational effort to analyze forebody tangential slot blowing is presented. Tangential slot blowing generates side force and yawing moment which may be used to control an aircraft flying at high-angle-of-attack. Two different geometries are used in the analysis: (1) The High Alpha Research Vehicle; and (2) a generic chined forebody. Computations using the isolated F/A-18 forebody are obtained at full-scale wind tunnel test conditions for direct comparison with available experimental data. The effects of over- and under-blowing on force and moment production are analyzed. Time-accurate solutions using the isolated forebody are obtained to study the force onset timelag of tangential slot blowing. Computations using the generic chined forebody are obtained at experimental wind tunnel conditions, and the results compared with available experimental data. This computational analysis compliments the experimental results and provides a detailed understanding of the effects of tangential slot blowing on the flow field about simple and complex geometries.

A Novel Algorithm for Detecting Protein Complexes with the Breadth First Search

PubMed Central

Tang, Xiwei; Wang, Jianxin; Li, Min; He, Yiming; Pan, Yi

2014-01-01

Most biological processes are carried out by protein complexes. A substantial number of false positives of the protein-protein interaction (PPI) data can compromise the utility of the datasets for complexes reconstruction. In order to reduce the impact of such discrepancies, a number of data integration and affinity scoring schemes have been devised. The methods encode the reliabilities (confidence) of physical interactions between pairs of proteins. The challenge now is to identify novel and meaningful protein complexes from the weighted PPI network. To address this problem, a novel protein complex mining algorithm ClusterBFS (Cluster with Breadth-First Search) is proposed. Based on the weighted density, ClusterBFS detects protein complexes of the weighted network by the breadth first search algorithm, which originates from a given seed protein used as starting-point. The experimental results show that ClusterBFS performs significantly better than the other computational approaches in terms of the identification of protein complexes. PMID:24818139

The Experimental Measurement of Aerodynamic Heating About Complex Shapes at Supersonic Mach Numbers

NASA Technical Reports Server (NTRS)

Neumann, Richard D.; Freeman, Delma C.

2011-01-01

In 2008 a wind tunnel test program was implemented to update the experimental data available for predicting protuberance heating at supersonic Mach numbers. For this test the Langley Unitary Wind Tunnel was also used. The significant differences for this current test were the advances in the state-of-the-art in model design, fabrication techniques, instrumentation and data acquisition capabilities. This current paper provides a focused discussion of the results of an in depth analysis of unique measurements of recovery temperature obtained during the test.

Uniform modeling of bacterial colony patterns with varying nutrient and substrate

NASA Astrophysics Data System (ADS)

Schwarcz, Deborah; Levine, Herbert; Ben-Jacob, Eshel; Ariel, Gil

2016-04-01

Bacteria develop complex patterns depending on growth condition. For example, Bacillus subtilis exhibit five different patterns depending on substrate hardness and nutrient concentration. We present a unified integro-differential model that reproduces the entire experimentally observed morphology diagram at varying nutrient concentrations and substrate hardness. The model allows a comprehensive and quantitative comparison between experimental and numerical variables and parameters, such as colony growth rate, nutrient concentration and diffusion constants. As a result, the role of the different physical mechanisms underlying and regulating the growth of the colony can be evaluated.

C/sub 60/La: a deflated soccer ball

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

Cox, D.M.; Trevor, D.J.; Reichmann, K.C.

1986-04-30

A recent paper reported very exciting results; the production and detection of C/sub n/La complexes, n = 44, 46, 48,...76, with n = 60 the dominant species. For the dominant C/sub n/La species, C/sub 60/La, the metal atom was postulated, on the basis of the experimental photoionization mass spectroscopy data, to be strongly bound within a spheroidal carbon shell possessing unusually high stability. In this paper we present further experimental evidence which when added to the information presented by HOZLCKTS and Kroto et al. (KHOCS) seriously challenges this enticing conclusion.

Quantum melting of a two-dimensional Wigner crystal

NASA Astrophysics Data System (ADS)

Dolgopolov, V. T.

2017-10-01

The paper reviews theoretical predictions about the behavior of two-dimensional low-density electron systems at nearly absolute zero temperatures, including the formation of an electron (Wigner) crystal, crystal melting at a critical electron density, and transitions between crystal modifications in more complex (for example, two-layer) systems. The paper presents experimental results obtained from real two-dimensional systems in which the nonconducting (solid) state of the electronic system with indications of collective localization is actually realized. Experimental methods for detecting a quantum liquid-solid phase interface are discussed.

Experimental and theoretical evaluation on the microenvironmental effect of dimethyl sulfoxide on adrenaline in acid aqueous solution

NASA Astrophysics Data System (ADS)

Yu, Zhang-Yu; Liu, Tao; Guo, Dao-Jun; Liu, Yong-Jun; Liu, Cheng-Bu

2010-12-01

The microenvironmental effect of dimethyl sulfoxide (DMSO) on adrenaline was studied by several approaches including the cyclic voltammetry (CV) of adrenaline at a platinum electrode in acid aqueous solution, the chemical shift of 1H nuclear magnetic resonance ( 1H NMR) of adrenaline, and the change of diffusion coefficient of adrenaline. The experimental results demonstrated that DMSO has significant microenvironmental effect on adrenaline, which was confirmed by the density functional theory (DFT) study on the hydrogen bond (H-bond) complexes of adrenaline with water and DMSO.

Experimental realization of a one-way quantum computer algorithm solving Simon's problem.

PubMed

Tame, M S; Bell, B A; Di Franco, C; Wadsworth, W J; Rarity, J G

2014-11-14

We report an experimental demonstration of a one-way implementation of a quantum algorithm solving Simon's problem-a black-box period-finding problem that has an exponential gap between the classical and quantum runtime. Using an all-optical setup and modifying the bases of single-qubit measurements on a five-qubit cluster state, key representative functions of the logical two-qubit version's black box can be queried and solved. To the best of our knowledge, this work represents the first experimental realization of the quantum algorithm solving Simon's problem. The experimental results are in excellent agreement with the theoretical model, demonstrating the successful performance of the algorithm. With a view to scaling up to larger numbers of qubits, we analyze the resource requirements for an n-qubit version. This work helps highlight how one-way quantum computing provides a practical route to experimentally investigating the quantum-classical gap in the query complexity model.

Characterization of Combustion Dynamics, Detection, and Prevention of an Unstable Combustion State Based on a Complex-Network Theory

NASA Astrophysics Data System (ADS)

Gotoda, Hiroshi; Kinugawa, Hikaru; Tsujimoto, Ryosuke; Domen, Shohei; Okuno, Yuta

2017-04-01

Complex-network theory has attracted considerable attention for nearly a decade, and it enables us to encompass our understanding of nonlinear dynamics in complex systems in a wide range of fields, including applied physics and mechanical, chemical, and electrical engineering. We conduct an experimental study using a pragmatic online detection methodology based on complex-network theory to prevent a limiting unstable state such as blowout in a confined turbulent combustion system. This study introduces a modified version of the natural visibility algorithm based on the idea of a visibility limit to serve as a pragmatic online detector. The average degree of the modified version of the natural visibility graph allows us to detect the onset of blowout, resulting in online prevention.

Diamond-like nanoparticles influence on flavonoids transport: molecular modelling

NASA Astrophysics Data System (ADS)

Plastun, Inna L.; Agandeeva, Ksenia E.; Bokarev, Andrey N.; Zenkin, Nikita S.

2017-03-01

Intermolecular interaction of diamond-like nanoparticles and flavonoids is investigated by numerical simulation. Using molecular modelling by the density functional theory method, we analyze hydrogen bonds formation and their influence on IR - spectra and structure of molecular complex which is formed due to interaction between flavonoids and nanodiamonds surrounded with carboxylic groups. Enriched adamantane (1,3,5,7 - adamantanetetracarboxylic acid) is used as an example of diamond-like nanoparticles. Intermolecular forces and structure of hydrogen bonds are investigated. IR - spectra and structure parameters of quercetin - adamantanetetracarboxylic acid molecular complex are obtained by numerical simulation using the Gaussian software complex. Received data coincide well with experimental results. Intermolecular interactions and hydrogen bonding structure in the obtained molecular complex are examined. Possibilities of flavonoids interaction with DNA at the molecular level are also considered.

A study of the feasibility of conducting the ELISE and EXL experiments at the ITEP accelerator complex

NASA Astrophysics Data System (ADS)

Bolshakov, A. E.; Golubev, A. A.; Zenkevich, P. R.; Kats, M. M.; Kolomiets, A. A.

2014-09-01

We report the results of a study into the feasibility of conducting the ELISE and EXL experiments on collisions of nuclei of radioactive fragments with electrons at the Institute for Theoretical and Experimental Physics (ITEP). A scheme for uranium ion acceleration in the ITEP accelerator complex is chosen, and it is shown that uranium ions may be accelerated with an intensity of ˜1 × 1011 ions/s as soon as the complex is modified and a new injector is constructed. The basic parameters of the modified complex are given, and a layout diagram indicating the positions of the target that serves to produce radioactive fragments, the separator, and the storage rings (CR, RESR, NESR, and ER) at the ITEP site is presented.

DYNECHARM++: a toolkit to simulate coherent interactions of high-energy charged particles in complex structures

NASA Astrophysics Data System (ADS)

Bagli, Enrico; Guidi, Vincenzo

2013-08-01

A toolkit for the simulation of coherent interactions between high-energy charged particles and complex crystal structures, called DYNECHARM++ has been developed. The code has been written in C++ language taking advantage of this object-oriented programing method. The code is capable to evaluating the electrical characteristics of complex atomic structures and to simulate and track the particle trajectory within them. Calculation method of electrical characteristics based on their expansion in Fourier series has been adopted. Two different approaches to simulate the interaction have been adopted, relying on the full integration of particle trajectories under the continuum potential approximation and on the definition of cross-sections of coherent processes. Finally, the code has proved to reproduce experimental results and to simulate interaction of charged particles with complex structures.

Direct migration motion estimation and mode decision to decoder for a low-complexity decoder Wyner-Ziv video coding

NASA Astrophysics Data System (ADS)

Lei, Ted Chih-Wei; Tseng, Fan-Shuo

2017-07-01

This paper addresses the problem of high-computational complexity decoding in traditional Wyner-Ziv video coding (WZVC). The key focus is the migration of two traditionally high-computationally complex encoder algorithms, namely motion estimation and mode decision. In order to reduce the computational burden in this process, the proposed architecture adopts the partial boundary matching algorithm and four flexible types of block mode decision at the decoder. This approach does away with the need for motion estimation and mode decision at the encoder. The experimental results show that the proposed padding block-based WZVC not only decreases decoder complexity to approximately one hundredth that of the state-of-the-art DISCOVER decoding but also outperforms DISCOVER codec by up to 3 to 4 dB.

Experimental design, modeling and optimization of polyplex formation between DNA oligonucleotides and branched polyethylenimine.

PubMed

Clima, Lilia; Ursu, Elena L; Cojocaru, Corneliu; Rotaru, Alexandru; Barboiu, Mihail; Pinteala, Mariana

2015-09-28

The complexes formed by DNA and polycations have received great attention owing to their potential application in gene therapy. In this study, the binding efficiency between double-stranded oligonucleotides (dsDNA) and branched polyethylenimine (B-PEI) has been quantified by processing of the images captured from the gel electrophoresis assays. The central composite experimental design has been employed to investigate the effects of controllable factors on the binding efficiency. On the basis of experimental data and the response surface methodology, a multivariate regression model has been constructed and statistically validated. The model has enabled us to predict the binding efficiency depending on experimental factors, such as concentrations of dsDNA and B-PEI as well as the initial pH of solution. The optimization of the binding process has been performed using simplex and gradient methods. The optimal conditions determined for polyplex formation have yielded a maximal binding efficiency close to 100%. In order to reveal the mechanism of complex formation at the atomic-scale, a molecular dynamic simulation has been carried out. According to the computation results, B-PEI amine hydrogen atoms have interacted with oxygen atoms from dsDNA phosphate groups. These interactions have led to the formation of hydrogen bonds between macromolecules, stabilizing the polyplex structure.

Dusty Plasma Experimental (DPEx) device for complex plasma experiments with flow

NASA Astrophysics Data System (ADS)

Jaiswal, S.; Bandyopadhyay, P.; Sen, A.

2015-11-01

A versatile table-top dusty plasma experimental device to study flow induced excitations of linear and nonlinear waves/structures in a complex plasma is presented. In this Π-shaped apparatus, a DC glow discharge plasma is produced between a disc shaped anode and a grounded long cathode tray by applying a high voltage DC in the background of a neutral gas (argon) and subsequently a dusty plasma is created by introducing micron sized dust particles that get charged and levitated in the sheath region. A flow of the dust particles is induced in a controlled manner by adjusting the pumping speed and the gas flow rate into the device. A full characterisation of the plasma, using Langmuir and emissive probe data, and that of the dusty plasma using particle tracking data with the help of an idl based (super) Particle Identification and Tracking (sPIT) code is reported. Experimental results on the variation of the dust flow velocity as a function of the neutral pressure and the gas flow rate are given. The neutral drag force acting on the particles and the Epstein coefficient are estimated from the initial acceleration of the particles. The potential experimental capabilities of the device for conducting fundamental studies of flow induced instabilities are discussed.

Spatial cognition in a virtual reality home-cage extension for freely moving rodents

PubMed Central

Kaupert, Ursula; Frei, Katja; Bagorda, Francesco; Schatz, Alexej; Tocker, Gilad; Rapoport, Sophie; Derdikman, Dori

2017-01-01

Virtual reality (VR) environments are a powerful tool to investigate brain mechanisms involved in the behavior of animals. With this technique, animals are usually head fixed or secured in a harness, and training for cognitively more complex VR paradigms is time consuming. A VR apparatus allowing free animal movement and the constant operator-independent training of tasks would enable many new applications. Key prospective usages include brain imaging of animal behavior when carrying a miniaturized mobile device such as a fluorescence microscope or an optetrode. Here, we introduce the Servoball, a spherical VR treadmill based on the closed-loop tracking of a freely moving animal and feedback counterrotation of the ball. Furthermore, we present the complete integration of this experimental system with the animals’ group home cage, from which single individuals can voluntarily enter through a tunnel with radio-frequency identification (RFID)-automated access control and commence experiments. This automated animal sorter functions as a mechanical replacement of the experimenter. We automatically trained rats using visual or acoustic cues to solve spatial cognitive tasks and recorded spatially modulated entorhinal cells. When electrophysiological extracellular recordings from awake behaving rats were performed, head fixation can dramatically alter results, so that any complex behavior that requires head movement is impossible to achieve. We circumvented this problem with the use of the Servoball in open-field scenarios, as it allows the combination of open-field behavior with the recording of nerve cells, along with all the flexibility that a virtual environment brings. This integrated home cage with a VR arena experimental system permits highly efficient experimentation for complex cognitive experiments. NEW & NOTEWORTHY Virtual reality (VR) environments are a powerful tool for the investigation of brain mechanisms. We introduce the Servoball, a VR treadmill for freely moving rodents. The Servoball is integrated with the animals’ group home cage. Single individuals voluntarily enter using automated access control. Training is highly time-efficient, even for cognitively complex VR paradigms. PMID:28077665

State-Based Network Intrusion Detection Systems for SCADA Protocols: A Proof of Concept

NASA Astrophysics Data System (ADS)

Carcano, Andrea; Fovino, Igor Nai; Masera, Marcelo; Trombetta, Alberto

We present a novel Intrusion Detection System able to detect complex attacks to SCADA systems. By complex attack, we mean a set of commands (carried in Modbus packets) that, while licit when considered in isolation on a single-packet basis, interfere with the correct behavior of the system. The proposed IDS detects such attacks thanks to an internal representation of the controlled SCADA system and a corresponding rule language, powerful enough to express the system's critical states. Furthermore, we detail the implementation and provide experimental comparative results.

Multi-Dimensional Scaling based grouping of known complexes and intelligent protein complex detection.

PubMed

Rehman, Zia Ur; Idris, Adnan; Khan, Asifullah

2018-06-01

Protein-Protein Interactions (PPI) play a vital role in cellular processes and are formed because of thousands of interactions among proteins. Advancements in proteomics technologies have resulted in huge PPI datasets that need to be systematically analyzed. Protein complexes are the locally dense regions in PPI networks, which extend important role in metabolic pathways and gene regulation. In this work, a novel two-phase protein complex detection and grouping mechanism is proposed. In the first phase, topological and biological features are extracted for each complex, and prediction performance is investigated using Bagging based Ensemble classifier (PCD-BEns). Performance evaluation through cross validation shows improvement in comparison to CDIP, MCode, CFinder and PLSMC methods Second phase employs Multi-Dimensional Scaling (MDS) for the grouping of known complexes by exploring inter complex relations. It is experimentally observed that the combination of topological and biological features in the proposed approach has greatly enhanced prediction performance for protein complex detection, which may help to understand various biological processes, whereas application of MDS based exploration may assist in grouping potentially similar complexes. Copyright © 2018 Elsevier Ltd. All rights reserved.

Mechanical properties of triaxially braided composites: Experimental and analytical results

NASA Technical Reports Server (NTRS)

Masters, John E.; Foye, Raymond L.; Pastore, Christopher M.; Gowayed, Yasser A.

1992-01-01

This paper investigates the unnotched tensile properties of two-dimensional triaxial braid reinforced composites from both an experimental and analytical viewpoint. The materials are graphite fibers in an epoxy matrix. Three different reinforcing fiber architectures were considered. Specimens were cut from resin transfer molded (RTM) composite panels made from each braid. There were considerable differences in the observed elastic constants from different size strain gage and extensometer readings. Larger strain gages gave more consistent results and correlated better with the extensometer readings. Experimental strains correlated reasonably well with analytical predictions in the longitudinal, zero degree, fiber direction but not in the transverse direction. Tensile strength results were not always predictable even in reinforcing directions. Minor changes in braid geometry led to disproportionate strength variations. The unit cell structure of the triaxial braid was discussed with the assistence of computer analysis of the microgeometry. Photomicrographs of the braid geometry were used to improve upon the computer graphics representations of unit cells. These unit cells were used to predict the elastic moduli with various degrees of sophistication. The simple and the complex analyses were generally in agreement but none adequately matched the experimental results for all the braids.

Fatigue response of perforated titanium for application in laminar flow control

NASA Technical Reports Server (NTRS)

Johnson, W. Steven; Miller, Jennifer L.; Newman, Jr., James

1996-01-01

The room temperature tensile and fatigue response of non-perforated and perforated titanium for laminar flow control application was investigated both experimentally and analytically. Results showed that multiple perforations did not affect the tensile response, but did reduce the fatigue life. A two dimensional finite element stress analysis was used to determine that the stress fields from adjacent perforations did not influence one another. The stress fields around the holes did not overlap one another, allowing the materials to be modeled as a plate with a center hole. Fatigue life was predicted using an equivalent MW flow size approach to relate the experimental results to microstructural features of the titanium. Predictions using flaw sizes ranging from 1 to 15 microns correlated within a factor of 2 with the experimental results by using a flow stress of 260 MPa. By using two different flow stresses in the crack closure model and correcting for plasticity, the experimental results were bounded by the predictions for high applied stresses. Further analysis of the complex geometry of the perforations and the local material chemistry is needed to further understand the fatigue behavior of the perforated titanium.

Mechanical properties of triaxially braided composites: Experimental and analytical results

NASA Technical Reports Server (NTRS)

Masters, John E.; Foye, Raymond L.; Pastore, Christopher M.; Gowayed, Yasser A.

1992-01-01

The unnotched tensile properties of 2-D triaxial braid reinforced composites from both an experimental and an analytical viewpoint are studied. The materials are graphite fibers in an epoxy matrix. Three different reinforcing fiber architectures were considered. Specimens were cut from resin transfer molded (RTM) composite panels made from each braid. There were considerable differences in the observed elastic constants from different size strain gage and extensometer reading. Larger strain gages gave more consistent results and correlated better with the extensometer reading. Experimental strains correlated reasonably well with analytical predictions in the longitudinal, 0 degrees, fiber direction but not in the transverse direction. Tensile strength results were not always predictable even in reinforcing directions. Minor changes in braid geometry led to disproportionate strength variations. The unit cell structure of the triaxial braid was discussed with the assistance of computer analysis of the microgeometry. Photomicrographs of braid geometry were used to improve upon the computer graphics representations of unit cells. These unit cells were used to predict the elastic moduli with various degrees of sophistication. The simple and the complex analyses were generally in agreement but none adequately matched the experimental results for all the braids.

Real-time optical correlator using computer-generated holographic filter on a liquid crystal light valve

NASA Technical Reports Server (NTRS)

Chao, Tien-Hsin; Yu, Jeffrey

1990-01-01

Limitations associated with the binary phase-only filter often used in optical correlators are presently circumvented in the writing of complex-valued data on a gray-scale spatial light modulator through the use of a computer-generated hologram (CGH) algorithm. The CGH encodes complex-valued data into nonnegative real CGH data in such a way that it may be encoded in any of the available gray-scale spatial light modulators. A CdS liquid-crystal light valve is used for the complex-valued CGH encoding; computer simulations and experimental results are compared, and the use of such a CGH filter as the synapse hologram in a holographic optical neural net is discussed.

Identifying protein complexes based on brainstorming strategy.

PubMed

Shen, Xianjun; Zhou, Jin; Yi, Li; Hu, Xiaohua; He, Tingting; Yang, Jincai

2016-11-01

Protein complexes comprising of interacting proteins in protein-protein interaction network (PPI network) play a central role in driving biological processes within cells. Recently, more and more swarm intelligence based algorithms to detect protein complexes have been emerging, which have become the research hotspot in proteomics field. In this paper, we propose a novel algorithm for identifying protein complexes based on brainstorming strategy (IPC-BSS), which is integrated into the main idea of swarm intelligence optimization and the improved K-means algorithm. Distance between the nodes in PPI network is defined by combining the network topology and gene ontology (GO) information. Inspired by human brainstorming process, IPC-BSS algorithm firstly selects the clustering center nodes, and then they are separately consolidated with the other nodes with short distance to form initial clusters. Finally, we put forward two ways of updating the initial clusters to search optimal results. Experimental results show that our IPC-BSS algorithm outperforms the other classic algorithms on yeast and human PPI networks, and it obtains many predicted protein complexes with biological significance. Copyright © 2016 Elsevier Inc. All rights reserved.

Free energy landscape of the Michaelis complex of lactate dehydrogenase: A network analysis of atomistic simulations

NASA Astrophysics Data System (ADS)

Pan, Xiaoliang; Schwartz, Steven

2015-03-01

It has long been recognized that the structure of a protein is a hierarchy of conformations interconverting on multiple time scales. However, the conformational heterogeneity is rarely considered in the context of enzymatic catalysis in which the reactant is usually represented by a single conformation of the enzyme/substrate complex. Lactate dehydrogenase (LDH) catalyzes the interconversion of pyruvate and lactate with concomitant interconversion of two forms of the cofactor nicotinamide adenine dinucleotide (NADH and NAD+). Recent experimental results suggest that multiple substates exist within the Michaelis complex of LDH, and they are catalytic competent at different reaction rates. In this study, millisecond-scale all-atom molecular dynamics simulations were performed on LDH to explore the free energy landscape of the Michaelis complex, and network analysis was used to characterize the distribution of the conformations. Our results provide a detailed view of the kinetic network the Michaelis complex and the structures of the substates at atomistic scale. It also shed some light on understanding the complete picture of the catalytic mechanism of LDH.

Earthworms are associated with subpopulations of Gammaproteobacteria irrespective of the total soil microbiota composition and stability.

PubMed

Fjøsne, Trine; Myromslien, Frøydis D; Wilson, Robert C; Rudi, Knut

2018-05-01

Soil represents one of the most complex microbial ecosystems on earth. It is well-known that invertebrates such as earthworms have a major impact on transformations of organic material in soil, while their effect on the soil microbiota remains largely unknown. The aim of our work was therefore to investigate the association of earthworms with temporal stability, composition and diversity in two soil microbiota experimental series. We found that earthworms were consistently associated with an increase in subgroups of Gammaproteobacteria, despite major differences in microbiota composition and temporal stability across the experimental series. Our results therefore suggest that earthworms can affect subpopulation dynamics in the soil microbiota, irrespective of the total microbiota composition. If the soil microbiota is comprised of independent microbiota components, this can contribute to our general understanding of the complexity of the soil microbiota.

Simple and universal model for electron-impact ionization of complex biomolecules

NASA Astrophysics Data System (ADS)

Tan, Hong Qi; Mi, Zhaohong; Bettiol, Andrew A.

2018-03-01

We present a simple and universal approach to calculate the total ionization cross section (TICS) for electron impact ionization in DNA bases and other biomaterials in the condensed phase. Evaluating the electron impact TICS plays a vital role in ion-beam radiobiology simulation at the cellular level, as secondary electrons are the main cause of DNA damage in particle cancer therapy. Our method is based on extending the dielectric formalism. The calculated results agree well with experimental data and show a good comparison with other theoretical calculations. This method only requires information of the chemical composition and density and an estimate of the mean binding energy to produce reasonably accurate TICS of complex biomolecules. Because of its simplicity and great predictive effectiveness, this method could be helpful in situations where the experimental TICS data are absent or scarce, such as in particle cancer therapy.

Development of a new continuous process for mixing of complex non-Newtonian fluids

NASA Astrophysics Data System (ADS)

Migliozzi, Simona; Mazzei, Luca; Sochon, Bob; Angeli, Panagiota; Thames Multiphase Team; Coral Project Collaboration

2017-11-01

Design of new continuous mixing operations poses many challenges, especially when dealing with highly viscous non-Newtonian fluids. Knowledge of complex rheological behaviour of the working mixture is crucial for development of an efficient process. In this work, we investigate the mixing performance of two different static mixers and the effects of the mixture rheology on the manufacturing of novel non-aqueous-based oral care products using experimental and computational fluid dynamic methods. The two liquid phases employed, i.e. a carbomer suspension in polyethylene glycol and glycerol, start to form a gel when they mix. We studied the structure evolution of the liquid mixture using time-resolved rheometry and we obtained viscosity rheograms at different phase ratios from pressure drop measurements in a customized mini-channel. The numerical results and rheological model were validated with experimental measurements carried out in a specifically designed setup. EPSRS-CORAL.

Molecular propulsion: chemical sensing and chemotaxis of DNA driven by RNA polymerase.

PubMed

Yu, Hua; Jo, Kyubong; Kounovsky, Kristy L; de Pablo, Juan J; Schwartz, David C

2009-04-29

Living cells sense extracellular signals and direct their movements in response to stimuli in environment. Such autonomous movement allows these machines to sample chemical change over a distance, leading to chemotaxis. Synthetic catalytic rods have been reported to chemotax toward hydrogen peroxide fuel. Nevertheless individualized autonomous control of movement of a population of biomolecules under physiological conditions has not been demonstrated. Here we show the first experimental evidence that a molecular complex consisting of a DNA template and associating RNA polymerases (RNAPs) displays chemokinetic motion driven by transcription substrates nucleoside triphosphates (NTPs). Furthermore this molecular complex exhibits a biased migration into a concentration gradient of NTPs, resembling chemotaxis. We describe this behavior as "Molecular Propulsion", in which RNAP transcriptional actions deform DNA template conformation engendering measurable enhancement of motility. Our results provide new opportunities for designing and directing nanomachines by imposing external triggers within an experimental system.

Conference on Complex Turbulent Flows: Comparison of Computation and Experiment, Stanford University, Stanford, CA, September 14-18, 1981, Proceedings. Volume 2 - Taxonomies, reporters' summaries, evaluation, and conclusions

NASA Technical Reports Server (NTRS)

Kline, S. J. (Editor); Cantwell, B. J. (Editor); Lilley, G. M.

1982-01-01

Computational techniques for simulating turbulent flows were explored, together with the results of experimental investigations. Particular attention was devoted to the possibility of defining a universal closure model, applicable for all turbulence situations; however, conclusions were drawn that zonal models, describing localized structures, were the most promising techniques to date. The taxonomy of turbulent flows was summarized, as were algebraic, differential, integral, and partial differential methods for numerical depiction of turbulent flows. Numerous comparisons of theoretically predicted and experimentally obtained data for wall pressure distributions, velocity profiles, turbulent kinetic energy profiles, Reynolds shear stress profiles, and flows around transonic airfoils were presented. Simplifying techniques for reducing the necessary computational time for modeling complex flowfields were surveyed, together with the industrial requirements and applications of computational fluid dynamics techniques.

Representations of Complexity: How Nature Appears in Our Theories

PubMed Central

2013-01-01

In science we study processes in the material world. The way these processes operate can be discovered by conducting experiments that activate them, and findings from such experiments can lead to functional complexity theories of how the material processes work. The results of a good functional theory will agree with experimental measurements, but the theory may not incorporate in its algorithmic workings a representation of the material processes themselves. Nevertheless, the algorithmic operation of a good functional theory may be said to make contact with material reality by incorporating the emergent computations the material processes carry out. These points are illustrated in the experimental analysis of behavior by considering an evolutionary theory of behavior dynamics, the algorithmic operation of which does not correspond to material features of the physical world, but the functional output of which agrees quantitatively and qualitatively with findings from a large body of research with live organisms. PMID:28018044

Rational design and dynamics of self-propelled colloidal bead chains: from rotators to flagella.

PubMed

Vutukuri, Hanumantha Rao; Bet, Bram; van Roij, René; Dijkstra, Marjolein; Huck, Wilhelm T S

2017-12-01

The quest for designing new self-propelled colloids is fuelled by the demand for simple experimental models to study the collective behaviour of their more complex natural counterparts. Most synthetic self-propelled particles move by converting the input energy into translational motion. In this work we address the question if simple self-propelled spheres can assemble into more complex structures that exhibit rotational motion, possibly coupled with translational motion as in flagella. We exploit a combination of induced dipolar interactions and a bonding step to create permanent linear bead chains, composed of self-propelled Janus spheres, with a well-controlled internal structure. Next, we study how flexibility between individual swimmers in a chain can affect its swimming behaviour. Permanent rigid chains showed only active rotational or spinning motion, whereas longer semi-flexible chains showed both translational and rotational motion resembling flagella like-motion, in the presence of the fuel. Moreover, we are able to reproduce our experimental results using numerical calculations with a minimal model, which includes full hydrodynamic interactions with the fluid. Our method is general and opens a new way to design novel self-propelled colloids with complex swimming behaviours, using different complex starting building blocks in combination with the flexibility between them.

Charge Inversion by Electrostatic Complexation: Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Faraudo, Jordi; Travesset, Alex

2007-03-01

Ions near interfaces play an important role in many biological and physico-chemical processes and exhibit a fascinating diverse range of phenomena. A relevant example is charge inversion, where interfacial charges attract counterions in excess of their own nominal charge, thus leading to an inversion of the sign of the interfacial charge. In this work, we argue that in the case of amphiphilic interfaces, charge inversion can be generated by complexation, that is, electrostatic complexes containing several counterions bound to amphiphilic molecules. The formation of these complexes require the presence at the interface of groups with conformational degrees of freedom with many electronegative atoms. We illustrate this mechanism by analyzing all atomic molecular dynamics simulations of a DMPA (Dimirystoil-Phosphatidic acid) phospholipid monolayer in contact with divalent counterions. The results are found to be in agreement with recent experimental results on Langmuir monolayers. We also discuss the implications for biological systems, as Phosphatidic acid is emerging as a key signaling phospholipid.

Acceptor Type Vacancy Complexes In As-Grown ZnO

NASA Astrophysics Data System (ADS)

Zubiaga, A.; Tuomisto, F.; Zuñiga-Pérez, J.

2010-11-01

One of the many technological areas that ZnO is interesting for is the construction of opto-electronic devices working in the blue-UV range as its large band gap (˜3.4 eV at 10 K) makes them suitable for that purpose. As-grown ZnO shows generally n-type conductivity partially due to the large concentration of unintentional shallow donors, like H, but impurities can also form complexes with acceptor type defects (Zn vacancy) leading to the creation of compensating defects. Recently, LiZn and NaZn acceptors have been measured and H could form similar type of defects. Doppler Broadening Positron Annihilation spectroscopy experimental results on the observation of Zn related vacancy complexes in ZnO thin films, as-grown, O implanted and Al doped will be presented. Results show that as-grown ZnO film show small Zn vacancy related complexed that could be related to presence of H as a unintentional doping element.

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

NASA Astrophysics Data System (ADS)

Khan, Shehryar; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef; Odelius, Michael

2015-01-01

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H2O)-, Gd(III)DTPA(H2O)2-, and Gd(III)(H2O)83+ in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

THE SOLVENT EXTRACTION OF NITROSYLRUTHENIUM BY TRILAURYLAMINE IN NITRATE SYSTEM. Summary Report for the Period, July 1, 1960 to March 31, 1962

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

Skavdahl, R.E.; Mason, E.A.

1962-06-01

An investigation of the solvent extraction characteristics of the nitro and nitrato complexes of nitrosylruthenium in nitric acid- sodium nitrate aqueous media was conducted. As the organic extractant phase, a solution of trilaurylamine (TLA) in toluene was utilized. In addition to the usual process parameter variation tyne of experiment, a rapid dilution type of experiment was used extensively to determine qualitative and semiquantitative results regarding the degree of extractability and concentration of the more extractable species of the nitrato complexes of nitrosylruthenium. It was found that the acids of the tetra-nitrato and pentanitrato complexes were the more extractable species formore » that set of complexes and that the acid of the penta-nitrato complex was the more extractable of the two. It was observed that for freshly prepared solutions, the dinitro complex of nitrosylruthenium was much more extractable than the gross nitrato complexes solutions. Nitro complexes in general, and the dinitro complex in particular, may be the controlling agent in ruthenium decontamination of spent nuclear fuel processed by solvent extraction methods. The experimental results from both sets of complexes could be more meaningfully correlated on the basis of unbound nitric acid concentration in the organic phase than on the basis of nitric acid concentration in the aqueous phase. The extraction of nitric acid by TLA from nitric acid-sodium nitrate aqueous solutions was investigated and the results correlated on the basis of activity of the undissociated nitric acid in the aqueous phase. (auth)« less

Experimental design based 3-D QSAR analysis of steroid-protein interactions: Application to human CBG complexes

NASA Astrophysics Data System (ADS)

Norinder, Ulf

1990-12-01

An experimental design based 3-D QSAR analysis using a combination of principal component and PLS analysis is presented and applied to human corticosteroid-binding globulin complexes. The predictive capability of the created model is good. The technique can also be used as guidance when selecting new compounds to be investigated.

Scaffolding a Complex Task of Experimental Design in Chemistry with a Computer Environment

ERIC Educational Resources Information Center

Girault, Isabelle; d'Ham, Cédric

2014-01-01

When solving a scientific problem through experimentation, students may have the responsibility to design the experiment. When students work in a conventional condition, with paper and pencil, the designed procedures stay at a very general level. There is a need for additional scaffolds to help the students perform this complex task. We propose a…

Radiation environment at LEO orbits: MC simulation and experimental data.

NASA Astrophysics Data System (ADS)

Zanini, Alba; Borla, Oscar; Damasso, Mario; Falzetta, Giuseppe

The evaluations of the different components of the radiation environment in spacecraft, both in LEO orbits and in deep space is of great importance because the biological effect on humans and the risk for instrumentation strongly depends on the kind of radiation (high or low LET). That is important especially in view of long term manned or unmanned space missions, (mission to Mars, solar system exploration). The study of space radiation field is extremely complex and not completely solved till today. Given the complexity of the radiation field, an accurate dose evaluation should be considered an indispensable part of any space mission. Two simulation codes (MCNPX and GEANT4) have been used to assess the secondary radiation inside FO-TON M3 satellite and ISS. The energy spectra of primary radiation at LEO orbits have been modelled by using various tools (SPENVIS, OMERE, CREME96) considering separately Van Allen protons, the GCR protons and the GCR alpha particles. This data are used as input for the two MC codes and transported inside the spacecraft. The results of two calculation meth-ods have been compared. Moreover some experimental results previously obtained on FOTON M3 satellite by using TLD, Bubble dosimeter and LIULIN detector are considered to check the performances of the two codes. Finally the same experimental device are at present collecting data on the ISS (ASI experiment BIOKIS -nDOSE) and at the end of the mission the results will be compared with the calculation.

Discharge current distribution in stratified soil under impulse discharge

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

Charge and Spin States in Schiff Base Metal Complexes with a Disiloxane Unit Exhibiting a Strong Noninnocent Ligand Character: Synthesis, Structure, Spectroelectrochemistry, and Theoretical Calculations.

PubMed

Cazacu, Maria; Shova, Sergiu; Soroceanu, Alina; Machata, Peter; Bucinsky, Lukas; Breza, Martin; Rapta, Peter; Telser, Joshua; Krzystek, J; Arion, Vladimir B

2015-06-15

Mononuclear nickel(II), copper(II), and manganese(III) complexes with a noninnocent tetradentate Schiff base ligand containing a disiloxane unit were prepared in situ by reaction of 3,5-di-tert-butyl-2-hydroxybenzaldehyde with 1,3-bis(3-aminopropyl)tetramethyldisiloxane followed by addition of the appropriate metal(II) salt. The ligand H2L resulting from these reactions is a 2:1 condensation product of 3,5-di-tert-butyl-2-hydroxybenzaldehyde with 1,3-bis(3-aminopropyl)tetramethyldisiloxane. The resulting metal complexes, NiL·0.5CH2Cl2, CuL·1.5H2O, and MnL(OAc)·0.15H2O, were characterized by elemental analysis, spectroscopic methods (IR, UV-vis, X-band EPR, HFEPR, (1)H NMR), ESI mass spectrometry, and single crystal X-ray diffraction. Taking into account the well-known strong stabilizing effects of tert-butyl groups in positions 3 and 5 of the aromatic ring on phenoxyl radicals, we studied the one-electron and two-electron oxidation of the compounds using both experimental (chiefly spectroelectrochemistry) and computational (DFT) techniques. The calculated spin-density distribution and localized orbitals analysis revealed the oxidation locus and the effect of the electrochemical electron transfer on the molecular structure of the complexes, while time-dependent DFT calculations helped to explain the absorption spectra of the electrochemically generated species. Hyperfine coupling constants, g-tensors, and zero-field splitting parameters have been calculated at the DFT level of theory. Finally, the CASSCF approach has been employed to theoretically explore the zero-field splitting of the S = 2 MnL(OAc) complex for comparison purposes with the DFT and experimental HFEPR results. It is found that the D parameter sign strongly depends on the metal coordination geometry.

Combined experimental and theoretical approach to understand the reactivity of a mononuclear Cu(II)-hydroperoxo complex in oxygenation reactions.

PubMed

Kamachi, Takashi; Lee, Yong-Min; Nishimi, Tomonori; Cho, Jaeheung; Yoshizawa, Kazunari; Nam, Wonwoo

2008-12-18

A copper(II) complex bearing a pentadentate ligand, [Cu(II)(N4Py)(CF(3)SO(3))(2)] (1) (N4Py = N,N-bis(2-pyridylmethyl)bis(2-pyridyl)methylamine), was synthesized and characterized with various spectroscopic techniques and X-ray crystallography. A mononuclear Cu(II)-hydroperoxo complex, [Cu(II)(N4Py)(OOH)](+) (2), was then generated in the reaction of 1 and H(2)O(2) in the presence of base, and the reactivity of the intermediate was investigated in the oxidation of various substrates at -40 degrees C. In the reactivity studies, 2 showed a low oxidizing power such that 2 reacted only with triethylphosphine but not with other substrates such as thioanisole, benzyl alcohol, 1,4-cyclohexadiene, cyclohexene, and cyclohexane. In theoretical work, we have conducted density functional theory (DFT) calculations on the epoxidation of ethylene by 2 and a [Cu(III)(N4Py)(O)](+) intermediate (3) at the B3LYP level. The activation barrier is calculated to be 39.7 and 26.3 kcal/mol for distal and proximal oxygen attacks by 2, respectively. This result indicates that the direct ethylene epoxidation by 2 is not a plausible pathway, as we have observed in the experimental work. In contrast, the ethylene epoxidation by 3 is a downhill and low-barrier process. We also found that 2 cannot be a precursor to 3, since the homolytic cleavage of the O-O bond of 2 is very endothermic (i.e., 42 kcal/mol). On the basis of the experimental and theoretical results, we conclude that a mononuclear Cu(II)-hydroperoxo species bearing a pentadentate N5 ligand is a sluggish oxidant in oxygenation reactions.

The electronically excited states of LH2 complexes from Rhodopseudomonas acidophila strain 10050 studied by time-resolved spectroscopy and dynamic Monte Carlo simulations. I. Isolated, non-interacting LH2 complexes.

PubMed

Pflock, Tobias J; Oellerich, Silke; Southall, June; Cogdell, Richard J; Ullmann, G Matthias; Köhler, Jürgen

2011-07-21

We have employed time-resolved spectroscopy on the picosecond time scale in combination with dynamic Monte Carlo simulations to investigate the photophysical properties of light-harvesting 2 (LH2) complexes from the purple photosynthetic bacterium Rhodopseudomonas acidophila. The variations of the fluorescence transients were studied as a function of the excitation fluence, the repetition rate of the excitation and the sample preparation conditions. Here we present the results obtained on detergent solubilized LH2 complexes, i.e., avoiding intercomplex interactions, and show that a simple four-state model is sufficient to grasp the experimental observations quantitatively without the need for any free parameters. This approach allows us to obtain a quantitative measure for the singlet-triplet annihilation rate in isolated, noninteracting LH2 complexes.

Sky-blue emitting bridged diiridium complexes: beneficial effects of intramolecular π-π stacking.

PubMed

Congrave, Daniel G; Hsu, Yu-Ting; Batsanov, Andrei S; Beeby, Andrew; Bryce, Martin R

2018-02-06

The potential of intramolecular π-π interactions to influence the photophysical properties of diiridium complexes is an unexplored topic, and provides the motivation for the present study. A series of diarylhydrazide-bridged diiridium complexes functionalised with phenylpyridine (ppy)-based cyclometalating ligands is reported. It is shown by NMR studies in solution and single crystal X-ray analysis that intramolecular π-π interactions between the bridging and cyclometalating ligands rigidify the complexes leading to high luminescence quantum efficiencies in solution and in doped films. Fluorine substituents on the phenyl rings of the bridge promote the intramolecular π-π interactions. Notably, these non-covalent interactions are harnessed in the rational design and synthesis of the first examples of highly emissive sky-blue diiridium complexes featuring conjugated bridging ligands, for which they play a vital role in the structural and photophysical properties. Experimental results are supported by computational studies.

Ant colony clustering with fitness perception and pheromone diffusion for community detection in complex networks

NASA Astrophysics Data System (ADS)

Ji, Junzhong; Song, Xiangjing; Liu, Chunnian; Zhang, Xiuzhen

2013-08-01

Community structure detection in complex networks has been intensively investigated in recent years. In this paper, we propose an adaptive approach based on ant colony clustering to discover communities in a complex network. The focus of the method is the clustering process of an ant colony in a virtual grid, where each ant represents a node in the complex network. During the ant colony search, the method uses a new fitness function to percept local environment and employs a pheromone diffusion model as a global information feedback mechanism to realize information exchange among ants. A significant advantage of our method is that the locations in the grid environment and the connections of the complex network structure are simultaneously taken into account in ants moving. Experimental results on computer-generated and real-world networks show the capability of our method to successfully detect community structures.

Pyrrole multimers and pyrrole-acetylene hydrogen bonded complexes studied in N2 and para-H2 matrixes using matrix isolation infrared spectroscopy and ab initio computations

NASA Astrophysics Data System (ADS)

Sarkar, Shubhra; Ramanathan, N.; Gopi, R.; Sundararajan, K.

2017-12-01

Hydrogen bonded interaction of pyrrole multimer and acetylene-pyrrole complexes were studied in N2 and p-H2 matrixes. DFT computations showed T-shaped geometry for the pyrrole dimer and cyclic complex for the trimer and tetramer were the most stable structures, stabilized by Nsbnd H⋯π interactions. The experimental vibrational wavenumbers observed in N2 and p-H2 matrixes for the pyrrole multimers were correlated with the computed wavenumbers. Computations performed at MP2/aug-cc-pVDZ level of theory showed that C2H2 and C4H5N forms 1:1 hydrogen-bonded complexes stabilized by Csbnd H⋯π interaction (Complex A), Nsbnd H⋯π interaction (Complex B) and π⋯π interaction (Complex C), where the former complex is the global minimum and latter two complexes were the first and second local minima, respectively. Experimentally, 1:1 C2H2sbnd C4H5N complexes A (global minimum) and B (first local minimum) were identified from the shifts in the Nsbnd H stretching, Nsbnd H bending, Csbnd H bending region of pyrrole and Csbnd H asymmetric stretching and bending region of C2H2 in N2 and p-H2 matrixes. Computations were also performed for the higher complexes and found two minima corresponding to the 1:2 C2H2sbnd C4H5N and three minima for the 2:1 C2H2sbnd C4H5N complexes. Experimentally the global minimum 1:2 and 2:1 C2H2sbnd C4H5N complexes were identified in N2 and p-H2 matrixes.

Mechanism of curcumin-induced trypsin inhibition: Computational and experimental studies

NASA Astrophysics Data System (ADS)

Wang, Yan-Qing; Zhang, Hong-Mei; Kang, Yi-Jun; Gu, Yun-Lan; Cao, Jian

2016-03-01

In the present study, the experimental and theoretical methods were used to analyze the binding interaction of food dye, curcumin with trypsin. The results of fluorescence spectroscopic measurements indicated that curcumin binding resulted in the obviously intrinsic fluorescence quenching with the increase concentration of curcumin. This binding interaction is a spontaneous process with the estimated enthalpy and entropy changes being -15.70 kJ mol-1 and 40.25 J mol-1 K-1, respectively. Hydrogen bonds and hydrophobic forces played an important role in the complex formation between curcumin and trypsin. Moreover, curcumin could enter into the primary substrate-binding pocket and makes the activity of trypsin decrease remarkably with the increasing concentration of curcumin.

Structure and Bonding in Uranyl(VI) Peroxide and Crown Ether Complexes; Comparison of Quantum Chemical and Experimental Data.

PubMed

Vallet, Valérie; Grenthe, Ingmar

2017-12-18

The structure, chemical bonding, and thermodynamics of alkali ions in M[12-crown-4] + , M[15-crown-5] + , and M[18-crown-6] + , M[UO 2 (O 2 )(OH 2 ) 2 ] + 4,5 , and M[UO 2 (O 2 )(OH)(OH 2 )] n 1-n (n = 4, 5) complexes have been explored by using quantum chemical (QC) calculations at the ab initio level. The chemical bonding has been studied in the gas phase in order to eliminate solvent effects. QTAIM analysis demonstrates features that are very similar in all complexes and typical for electrostatic M-O bonds, but with the M-O bonds in the uranyl peroxide systems about 20 kJ mol -1 stronger than in the corresponding crown ether complexes. The regular decrease in bond strength with increasing M-O bond distance is consistent with predominantly electrostatic contributions. Energy decomposition of the reaction energies in the gas phase and solvent demonstrates that the predominant component of the total attractive (ΔE elec + ΔE orb ) energy contribution is the electrostatic component. There are no steric constraints for coordination of large cations to small rings, because the M + ions are located outside the ring plane, [O n ], formed by the oxygen donors in the ligands; coordination of ions smaller than the ligand cavity results in longer than normal M-O distances or in a change in the number of bonds, both resulting in weaker complexes. The Gibbs energies, enthalpies, and entropies of reaction calculated using the conductor-like screening model, COSMO, to account for solvent effects deviate significantly from experimental values in water, while those in acetonitrile are in much better agreement. Factors that might affect the selectivity are discussed, but our conclusion is that present QC methods are not accurate enough to describe the rather small differences in selectivity, which only amount to 5-10 kJ mol -1 . We can, however, conclude on the basis of QC and experimental data that M[crown ether] + complexes in the strongly coordinating water solvent are of outer-sphere type, [M(OH 2 ) n + ][crown ether], while those in weakly coordinating acetonitrile are of inner-sphere type, [M-crown ether] + . The observation that the M[UO 2 (O 2 )(OH)(OH 2 )] n 1-n complexes are more stable in solution than those of M[crown ether] + is an effect of the different charges of the rings.

Modeling synthetic lethality

PubMed Central

Le Meur, Nolwenn; Gentleman, Robert

2008-01-01

Background Synthetic lethality defines a genetic interaction where the combination of mutations in two or more genes leads to cell death. The implications of synthetic lethal screens have been discussed in the context of drug development as synthetic lethal pairs could be used to selectively kill cancer cells, but leave normal cells relatively unharmed. A challenge is to assess genome-wide experimental data and integrate the results to better understand the underlying biological processes. We propose statistical and computational tools that can be used to find relationships between synthetic lethality and cellular organizational units. Results In Saccharomyces cerevisiae, we identified multi-protein complexes and pairs of multi-protein complexes that share an unusually high number of synthetic genetic interactions. As previously predicted, we found that synthetic lethality can arise from subunits of an essential multi-protein complex or between pairs of multi-protein complexes. Finally, using multi-protein complexes allowed us to take into account the pleiotropic nature of the gene products. Conclusions Modeling synthetic lethality using current estimates of the yeast interactome is an efficient approach to disentangle some of the complex molecular interactions that drive a cell. Our model in conjunction with applied statistical methods and computational methods provides new tools to better characterize synthetic genetic interactions. PMID:18789146

Synthesis of novel Eu(III) luminescent probe based on 9- acridinecarboxylic acid skelton for sensing of ds-DNA.

PubMed

Azab, Hassan A; Hussein, Belal H M; El-Falouji, Abdullah I

2012-03-01

Eu(III)-9-acridinecarboxylate (9-ACA) complex was synthesized and characterized by elemental analysis, conductivity measurement, IR spectroscopy, thermal analysis, mass spectroscopy, (1)H-NMR, fluorescence and ultraviolet spectra. The results indicated that the composition of this complex is [Eu(III)-(9-ACA)(2)(NCS)(C(2)H(5)OH)(2)] 2.5 H(2)O and the oxygen of the carbonyl group coordinated to Eu(III). The interaction between the complex with nucleotides guanosine 5'- monophosphate (5'-GMP), adenosine 5'-diphosphates (5'-ADP), inosine (5'-IMP) and CT-DNA was studied by fluorescence spectroscopy. The fluorescence intensity of Eu(III)-9-acridinecarboxylate complex was enhanced with the addition of CT-DNA. The effect of pH values on the fluorescence intensity of Eu(III) complex was investigated. Under experimental conditions, the linear range was 9-50 ng mL(-1) for calf thymus DNA (CT- DNA) and the corresponding detection limit was 5 ng mL(-1). The results showed that Eu(III)-(9-ACA)(2) complex binds to CT-DNA with stability constant of 2.41 × 10(4) M.

Complexation of Nickel Ions by Boric Acid or (Poly)borates.

PubMed

Graff, Anais; Barrez, Etienne; Baranek, Philippe; Bachet, Martin; Bénézeth, Pascale

2017-01-01

An experiment based on electrochemical reactions and pH monitoring was performed in which nickel ions were gradually formed by oxidation of a nickel metal electrode in a solution of boric acid. Based on the experimental results and aqueous speciation modeling, the evolution of pH showed the existence of significant nickel-boron complexation. A triborate nickel complex was postulated at high boric acid concentrations when polyborates are present, and the equilibrium constants were determined at 25, 50 and 70 °C. The calculated enthalpy and entropy at 25 °C for the formation of the complex from boric acid and Ni 2+ ions are respectively equal to (65.6 ± 3.1) kJ·mol -1 and (0.5 ± 11.1) J·K -1 ·mol -1 . The results of this study suggest that complexation of nickel ions by borates can significantly enhance the solubility of nickel metal and nickel oxide depending on the concentration of boric acid and pH. First principles calculations were investigated and tend to show that the complex is thermodynamically stable and the nickel cation in solution should interact more strongly with the [Formula: see text] than with boric acid.

Simulation assisted characterization of kaolinite-methanol intercalation complexes synthesized using cost-efficient homogenization method

NASA Astrophysics Data System (ADS)

Makó, Éva; Kovács, András; Ható, Zoltán; Kristóf, Tamás

2015-12-01

Recent experimental and simulation findings with kaolinite-methanol intercalation complexes raised the question of the existence of more stable structures in wet and dry state, which has not been fully cleared up yet. Experimental and molecular simulation analyses were used to investigate different types of kaolinite-methanol complexes, revealing their real structures. Cost-efficient homogenization methods were applied to synthesize the kaolinite-dimethyl sulfoxide and kaolinite-urea pre-intercalation complexes of the kaolinite-methanol ones. The tested homogenization method required an order of magnitude lower amount of reagents than the generally applied solution method. The influence of the type of pre-intercalated molecules and of the wetting or drying (at room temperature and at 150 °C) procedure on the intercalation was characterized experimentally by X-ray diffraction and thermal analysis. Consistent with the suggestion from the present simulations, 1.12-nm and 0.83-nm stable kaolinite-methanol complexes were identified. For these complexes, our molecular simulations predict either single-layered structures of mobile methanol/water molecules or non-intercalated structures of methoxy-functionalized kaolinite. We found that the methoxy-modified kaolinite can easily be intercalated by liquid methanol.

Introducing the Mean Absolute Deviation "Effect" Size

ERIC Educational Resources Information Center

Gorard, Stephen

2015-01-01

This paper revisits the use of effect sizes in the analysis of experimental and similar results, and reminds readers of the relative advantages of the mean absolute deviation as a measure of variation, as opposed to the more complex standard deviation. The mean absolute deviation is easier to use and understand, and more tolerant of extreme…

Use of microstrip patch antennas in grain permittivity measurement

USGS Publications Warehouse

El Sabbagh, M.A.; Ramahi, O.M.; Trabelsi, S.; Nelson, S.O.; Khan, L.

2003-01-01

In this paper, a compact size free-space setup is proposed for the measurement of complex permittivity of granular materials. The horn antennas in the conventional setup are replaced by microstrip patch antennas which is a step toward system miniaturization. The experimental results obtained are in good agreement with those obtained with horn antennas.

A Formal Construction of Term Classes. Technical Report No. TR73-18.

ERIC Educational Resources Information Center

Yu, Clement T.

The computational complexity of a formal process for the construction of term classes for information retrieval is examined. While the process is proven to be difficult computationally, heuristic methods are applied. Experimental results are obtained to illustrate the maximum possible improvement in system performance of retrieval using the formal…

The effect of infectious bursal disease virus induced immunosuppression on vaccination against highly pathogenic avian influenza virus

USDA-ARS?s Scientific Manuscript database

Poor efficacy of avian influenza virus (AIV) vaccines in chickens has been documented in the field in spite of good results in experimental settings. Although the causes are multi-factorial and complex, one contributing factor may be prior infection with immunosuppressive viruses. In an effort to ...

The plasma dynamics of hypersonic spacecraft: Applications of laboratory simulations and active in situ experiments

NASA Technical Reports Server (NTRS)

Stone, N. H.; Samir, Uri

1986-01-01

Attempts to gain an understanding of spacecraft plasma dynamics via experimental investigation of the interaction between artificially synthesized, collisionless, flowing plasmas and laboratory test bodies date back to the early 1960's. In the past 25 years, a number of researchers have succeeded in simulating certain limited aspects of the complex spacecraft-space plasma interaction reasonably well. Theoretical treatments have also provided limited models of the phenomena. Several active experiments were recently conducted from the space shuttle that specifically attempted to observe the Orbiter-ionospheric interaction. These experiments have contributed greatly to an appreciation for the complexity of spacecraft-space plasma interaction but, so far, have answered few questions. Therefore, even though the plasma dynamics of hypersonic spacecraft is fundamental to space technology, it remains largely an open issue. A brief overview is provided of the primary results from previous ground-based experimental investigations and the preliminary results of investigations conducted on the STS-3 and Spacelab 2 missions. In addition, several, as yet unexplained, aspects of the spacecraft-space plasma interaction are suggested for future research.

Integration of High-Resolution Laser Displacement Sensors and 3D Printing for Structural Health Monitoring

PubMed Central

Chang, Shu-Wei; Kuo, Shih-Yu; Huang, Ting-Hsuan

2017-01-01

This paper presents a novel experimental design for complex structural health monitoring (SHM) studies achieved by integrating 3D printing technologies, high-resolution laser displacement sensors, and multiscale entropy SHM theory. A seven-story structure with a variety of composite bracing systems was constructed using a dual-material 3D printer. A wireless Bluetooth vibration speaker was used to excite the ground floor of the structure, and high-resolution laser displacement sensors (1-μm resolution) were used to monitor the displacement history on different floors. Our results showed that the multiscale entropy SHM method could detect damage on the 3D-printed structures. The results of this study demonstrate that integrating 3D printing technologies and high-resolution laser displacement sensors enables the design of cheap, fast processing, complex, small-scale civil structures for future SHM studies. The novel experimental design proposed in this study provides a suitable platform for investigating the validity and sensitivity of SHM in different composite structures and damage conditions for real life applications in the future. PMID:29271937

Integration of High-Resolution Laser Displacement Sensors and 3D Printing for Structural Health Monitoring.

PubMed

Chang, Shu-Wei; Lin, Tzu-Kang; Kuo, Shih-Yu; Huang, Ting-Hsuan

2017-12-22

This paper presents a novel experimental design for complex structural health monitoring (SHM) studies achieved by integrating 3D printing technologies, high-resolution laser displacement sensors, and multiscale entropy SHM theory. A seven-story structure with a variety of composite bracing systems was constructed using a dual-material 3D printer. A wireless Bluetooth vibration speaker was used to excite the ground floor of the structure, and high-resolution laser displacement sensors (1-μm resolution) were used to monitor the displacement history on different floors. Our results showed that the multiscale entropy SHM method could detect damage on the 3D-printed structures. The results of this study demonstrate that integrating 3D printing technologies and high-resolution laser displacement sensors enables the design of cheap, fast processing, complex, small-scale civil structures for future SHM studies. The novel experimental design proposed in this study provides a suitable platform for investigating the validity and sensitivity of SHM in different composite structures and damage conditions for real life applications in the future.

Computational studies of small neutral vanadium oxide clusters and their reactions with sulfur dioxide

NASA Astrophysics Data System (ADS)

Jakubikova, Elena; He, Sheng-Gui; Xie, Yan; Matsuda, Yoshiyuki; Bernstein, Elliot

2007-03-01

Vanadium oxide is a catalytic system that plays an important role in the conversion of SO2 to SO3. Density functional theory at the BPW91/LANL2DZ level is employed to obtain structures of VOy (y=1,,5), V2Oy (y=2,,7), V3Oy (y=4,,9), V4Oy (y=7,,12) and their complexes with SO2. BPW91/LANL2DZ is insufficient to describe properly relative V-O and S-O bond strengths of vanadium and sulfur oxides. Calibration of theoretical results with experimental data is necessary to compute enthalpies of reactions between VxOy and SO2. Theoretical results indicate SO2 to SO conversion occurs for oxygen-deficient clusters and SO2 to SO3 conversion occurs for oxygen-rich clusters. Subsequent experimental studies confirm the presence of SO in the molecular beam as well as the presence of VxOy complexes with SO2. Some possible mechanisms for SO3 formation and catalyst regeneration for solids are also suggested.

Simulation of metal additive manufacturing microstructures using kinetic Monte Carlo

DOE PAGES

Rodgers, Theron M.; Madison, Jonathan D.; Tikare, Veena

2017-04-19

Additive manufacturing (AM) is of tremendous interest given its ability to realize complex, non-traditional geometries in engineered structural materials. But, microstructures generated from AM processes can be equally, if not more, complex than their conventionally processed counterparts. While some microstructural features observed in AM may also occur in more traditional solidification processes, the introduction of spatially and temporally mobile heat sources can result in significant microstructural heterogeneity. While grain size and shape in metal AM structures are understood to be highly dependent on both local and global temperature profiles, the exact form of this relation is not well understood. Wemore » implement an idealized molten zone and temperature-dependent grain boundary mobility in a kinetic Monte Carlo model to predict three-dimensional grain structure in additively manufactured metals. In order to demonstrate the flexibility of the model, synthetic microstructures are generated under conditions mimicking relatively diverse experimental results present in the literature. Simulated microstructures are then qualitatively and quantitatively compared to their experimental complements and are shown to be in good agreement.« less

Rational redesign of inhibitors of furin/kexin processing proteases by electrostatic mutations.

PubMed

Cai, Xiao-hui; Zhang, Qing; Ding, Da-fu

2004-12-01

To model the three-dimensional structure and investigate the interaction mechanism of the proprotein convertase furin/kexin and their inhibitors (eglin c mutants). The three-dimensional complex structures of furin/kexin with its inhibitors, eglin c mutants, were generated by modeller program using the newly published X-ray crystallographical structures of mouse furin and yeast kexin as templates. The electrostatic interaction energy of each complex was calculated and the results were compared with the experimentally determined inhibition constants to find the correlation between them. High quality models of furin/kexin-eglin c mutants were obtained and used for calculation of the electrostatic interaction energies between the proteases and their inhibitors. The calculated electrostatic energies of interaction showed a linear correlation to the experimental inhibition constants. The modeled structures give good explanations of the specificity of eglin c mutants to furin/kexin. The electrostatic interactions play important roles in inhibitory activity of eglin c mutants to furin/kexin. The results presented here provided quantitative structural and functional information concerning the role of the charge-charge interactions in the binding of furin/kexin and their inhibitors.

Experimental, Theoretical, and Computational Investigation of Separated Nozzle Flows

NASA Technical Reports Server (NTRS)

Hunter, Craig A.

2004-01-01

A detailed experimental, theoretical, and computational study of separated nozzle flows has been conducted. Experimental testing was performed at the NASA Langley 16-Foot Transonic Tunnel Complex. As part of a comprehensive static performance investigation, force, moment, and pressure measurements were made and schlieren flow visualization was obtained for a sub-scale, non-axisymmetric, two-dimensional, convergent- divergent nozzle. In addition, two-dimensional numerical simulations were run using the computational fluid dynamics code PAB3D with two-equation turbulence closure and algebraic Reynolds stress modeling. For reference, experimental and computational results were compared with theoretical predictions based on one-dimensional gas dynamics and an approximate integral momentum boundary layer method. Experimental results from this study indicate that off-design overexpanded nozzle flow was dominated by shock induced boundary layer separation, which was divided into two distinct flow regimes; three- dimensional separation with partial reattachment, and fully detached two-dimensional separation. The test nozzle was observed to go through a marked transition in passing from one regime to the other. In all cases, separation provided a significant increase in static thrust efficiency compared to the ideal prediction. Results indicate that with controlled separation, the entire overexpanded range of nozzle performance would be within 10% of the peak thrust efficiency. By offering savings in weight and complexity over a conventional mechanical exhaust system, this may allow a fixed geometry nozzle to cover an entire flight envelope. The computational simulation was in excellent agreement with experimental data over most of the test range, and did a good job of modeling internal flow and thrust performance. An exception occurred at low nozzle pressure ratios, where the two-dimensional computational model was inconsistent with the three-dimensional separation observed in the experiment. In general, the computation captured the physics of the shock boundary layer interaction and shock induced boundary layer separation in the nozzle, though there were some differences in shock structure compared to experiment. Though minor, these differences could be important for studies involving flow control or thrust vectoring of separated nozzles. Combined with other observations, this indicates that more detailed, three-dimensional computational modeling needs to be conducted to more realistically simulate shock-separated nozzle flows.

DFT study of the molybdenum-catalyzed deoxydehydration of vicinal diols.

PubMed

Lupp, Daniel; Christensen, Niels Johan; Dethlefsen, Johannes R; Fristrup, Peter

2015-02-16

The mechanism of the molybdenum-catalyzed deoxydehydration (DODH) of vicinal diols has been investigated using density functional theory. The proposed catalytic cycle involves condensation of the diol with an Mo(VI) oxo complex, oxidative cleavage of the diol resulting in an Mo(IV) complex, and extrusion of the alkene. We have compared the proposed pathway with several alternatives, and the results have been corroborated by comparison with the molybdenum-catalyzed sulfoxide reduction recently published by Sanz et al. and with experimental observations for the DODH itself. Improved understanding of the mechanism should expedite future optimization of molybdenum-catalyzed biomass transformations. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Complexation of nicotinic acid with first generation poly(amidoamine) dendrimers: A microscopic view from density functional theory

NASA Astrophysics Data System (ADS)

Badalkhani-Khamseh, Farideh; Bahrami, Aidin; Ebrahim-Habibi, Azadeh; Hadipour, Nasser L.

2017-09-01

This study explains some electronic and structural parameters of niacin (NA) encapsulation into PAMAM-G1 dendrimer using DFT calculations. Optimized structural geometries, interaction energies, NMR, NBO, and AIM analyses, in accordance with experiment, revealed that the stability of G1@NA complex can be attributed to the five intermolecular hydrogen bonds formed between the functional groups of G1 and NA. Because of nearing to the experimental results, all the calculations repeated again using a self-consistent reaction field (SCRF) and the polarizable continuum model (PCM) to address the implicit solvent effects and the obtained results were in line with the calculations in gas phase.

Determination of thermodynamic values of acidic dissociation constants and complexation constants of profens and their utilization for optimization of separation conditions by Simul 5 Complex.

PubMed

Riesová, Martina; Svobodová, Jana; Ušelová, Kateřina; Tošner, Zdeněk; Zusková, Iva; Gaš, Bohuslav

2014-10-17

In this paper we determine acid dissociation constants, limiting ionic mobilities, complexation constants with β-cyclodextrin or heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin, and mobilities of resulting complexes of profens, using capillary zone electrophoresis and affinity capillary electrophoresis. Complexation parameters are determined for both neutral and fully charged forms of profens and further corrected for actual ionic strength and variable viscosity in order to obtain thermodynamic values of complexation constants. The accuracy of obtained complexation parameters is verified by multidimensional nonlinear regression of affinity capillary electrophoretic data, which provides the acid dissociation and complexation parameters within one set of measurements, and by NMR technique. A good agreement among all discussed methods was obtained. Determined complexation parameters were used as input parameters for simulations of electrophoretic separation of profens by Simul 5 Complex. An excellent agreement of experimental and simulated results was achieved in terms of positions, shapes, and amplitudes of analyte peaks, confirming the applicability of Simul 5 Complex to complex systems, and accuracy of obtained physical-chemical constants. Simultaneously, we were able to demonstrate the influence of electromigration dispersion on the separation efficiency, which is not possible using the common theoretical approaches, and predict the electromigration order reversals of profen peaks. We have shown that determined acid dissociation and complexation parameters in combination with tool Simul 5 Complex software can be used for optimization of separation conditions in capillary electrophoresis. Copyright © 2014 Elsevier B.V. All rights reserved.

A method for validation of finite element forming simulation on basis of a pointwise comparison of distance and curvature

NASA Astrophysics Data System (ADS)

Dörr, Dominik; Joppich, Tobias; Schirmaier, Fabian; Mosthaf, Tobias; Kärger, Luise; Henning, Frank

2016-10-01

Thermoforming of continuously fiber reinforced thermoplastics (CFRTP) is ideally suited to thin walled and complex shaped products. By means of forming simulation, an initial validation of the producibility of a specific geometry, an optimization of the forming process and the prediction of fiber-reorientation due to forming is possible. Nevertheless, applied methods need to be validated. Therefor a method is presented, which enables the calculation of error measures for the mismatch between simulation results and experimental tests, based on measurements with a conventional coordinate measuring device. As a quantitative measure, describing the curvature is provided, the presented method is also suitable for numerical or experimental sensitivity studies on wrinkling behavior. The applied methods for forming simulation, implemented in Abaqus explicit, are presented and applied to a generic geometry. The same geometry is tested experimentally and simulation and test results are compared by the proposed validation method.

Experimental aerothermodynamic research of hypersonic aircraft

NASA Technical Reports Server (NTRS)

Cleary, Joseph W.

1987-01-01

The 2-D and 3-D advance computer codes being developed for use in the design of such hypersonic aircraft as the National Aero-Space Plane require comparison of the computational results with a broad spectrum of experimental data to fully assess the validity of the codes. This is particularly true for complex flow fields with control surfaces present and for flows with separation, such as leeside flow. Therefore, the objective is to provide a hypersonic experimental data base required for validation of advanced computational fluid dynamics (CFD) computer codes and for development of more thorough understanding of the flow physics necessary for these codes. This is being done by implementing a comprehensive test program for a generic all-body hypersonic aircraft model in the NASA/Ames 3.5 foot Hypersonic Wind Tunnel over a broad range of test conditions to obtain pertinent surface and flowfield data. Results from the flow visualization portion of the investigation are presented.

Using entropy measures to characterize human locomotion.

PubMed

Leverick, Graham; Szturm, Tony; Wu, Christine Q

2014-12-01

Entropy measures have been widely used to quantify the complexity of theoretical and experimental dynamical systems. In this paper, the value of using entropy measures to characterize human locomotion is demonstrated based on their construct validity, predictive validity in a simple model of human walking and convergent validity in an experimental study. Results show that four of the five considered entropy measures increase meaningfully with the increased probability of falling in a simple passive bipedal walker model. The same four entropy measures also experienced statistically significant increases in response to increasing age and gait impairment caused by cognitive interference in an experimental study. Of the considered entropy measures, the proposed quantized dynamical entropy (QDE) and quantization-based approximation of sample entropy (QASE) offered the best combination of sensitivity to changes in gait dynamics and computational efficiency. Based on these results, entropy appears to be a viable candidate for assessing the stability of human locomotion.

Morphological Study of Langmuir Polymer Films by means of Atomic Force Microscopy and MD Simulations

NASA Astrophysics Data System (ADS)

Reiter, Renate; Knecht, Volker; Chandran, Sivasurender; Reiter, Günter

In general it is difficult to reproduce well defined morphologies of Langmuir polymer films (LPFs) because they have a high propensity to form non-equilibrium states. We present a systematic study based on different compression protocols designed to allow for relaxations of LPFs under well defined conditions. The homo peptide poly-?-benzyl-L-glutamate (PBLG) was chosen for this study because it is a well investigated system that represents the relaxational behaviour of rod-like molecules which is expected to show less complexity than coiled polymer molecules. Our results demonstrate that experimentally manipulating the course of relaxations in LPFs has tremendous impact on the ordering of the molecules. Coarse grain molecular dynamics simulations were performed under comparable conditions. The results match the experimental observations reasonably well and allow to zoom into molecular details which are not resolved experimentally.

Diagnostics of seeded RF plasmas: An experimental study related to the gaseous core reactor

NASA Technical Reports Server (NTRS)

Thompson, S. D.; Clement, J. D.; Williams, J. R.

1974-01-01

Measurements of the temperature profiles in an RF argon plasma were made over magnetic field intensities ranging from 20 amp turns/cm to 80 amp turns/cm. The results were compared with a one-dimensional numerical treatment of the governing equations and with an approximate closed form analytical solution that neglected radiation losses. The average measured temperatures in the plasma compared well with the numerical treatment, though the experimental profile showed less of an off center temperature peak than predicted by theory. This may be a result of the complex turbulent flow pattern present in the experimental torch and not modeled in the numerical treatment. The radiation term cannot be neglected for argon at the power levels investigated. The closed form analytical approximation that neglected radiation led to temperature predictions on the order of 1000 K to 2000 K higher than measured or predicted by the numerical treatment which considered radiation losses.

Optimization and experimental realization of the quantum permutation algorithm

NASA Astrophysics Data System (ADS)

Yalçınkaya, I.; Gedik, Z.

2017-12-01

The quantum permutation algorithm provides computational speed-up over classical algorithms for determining the parity of a given cyclic permutation. For its n -qubit implementations, the number of required quantum gates scales quadratically with n due to the quantum Fourier transforms included. We show here for the n -qubit case that the algorithm can be simplified so that it requires only O (n ) quantum gates, which theoretically reduces the complexity of the implementation. To test our results experimentally, we utilize IBM's 5-qubit quantum processor to realize the algorithm by using the original and simplified recipes for the 2-qubit case. It turns out that the latter results in a significantly higher success probability which allows us to verify the algorithm more precisely than the previous experimental realizations. We also verify the algorithm for the first time for the 3-qubit case with a considerable success probability by taking the advantage of our simplified scheme.

Dynamic behaviour of a rolling tyre: Experimental and numerical analyses

NASA Astrophysics Data System (ADS)

Gonzalez Diaz, Cristobal; Kindt, Peter; Middelberg, Jason; Vercammen, Stijn; Thiry, Christophe; Close, Roland; Leyssens, Jan

2016-03-01

Based on the results of experimental and numerical analyses, the effect of rotation on the tyre dynamic behaviour is investigated. Better understanding of these effects will further improve the ability to control and optimize the noise and vibrations that result from the interaction between the road surface and the rolling tyre. Therefore, more understanding in the complex tyre dynamic properties will contribute to develop tyre design strategies to lower the tyre/road noise while less affecting other tyre performances. The presented work is performed in the framework of the European industry-academia project TIRE-DYN, with partners Goodyear, Katholieke Universiteit Leuven and LMS International. The effect of rotation on the tyre dynamic behaviour is quantified for different operating conditions of the tyre, such as load, air pressure and rotation speed. By means of experimental and numerical analyses, the effects of rotation on the tyre dynamic behaviour are studied.

Structural, electronic, and optical properties of representative Cu-flavonoid complexes.

PubMed

Lekka, Ch E; Ren, Jun; Meng, Sheng; Kaxiras, Efthimios

2009-05-07

We present density functional theory (DFT) results on the structural, electronic, and optical properties of Cu-flavonoid complexes for molar ratios 1:1, 1:2, and 1:3. We find that the preferred chelating site is close to the 4-oxo group and in particular the 3-4 site followed by the 3'-4' dihydroxy group in ring B. For the Cu-quercetin complexes, the large bathochromic shift of the first absorbance band upon complexation, which is in good agreement with experimental UV-vis spectra, results from the reduction of the electronic energy gap. The HOMO states for these complexes are characterized by pi-bonding between the Cu d orbitals and the C, O p orbitals except for the case of 1:1 complex (spin minority), which corresponds to sigma-type bonds. The LUMO states are attributed to the contribution of Cu p(z) orbitals. Consequently, the main features of the first optical absorption maxima are essentially due to pi --> pi transitions, while the 1:1 complex exhibits also sigma --> pi transitions. Our optical absorption calculations based on time-dependent DFT demonstrate that the 1:1 complex is responsible for the spectroscopic features at pH 5.5, whereas the 1:2 complex is mainly the one responsible for the characteristic spectra at pH 7.4. These theoretical predictions explain in detail the behavior of the optical absorption for the Cu-flavonoid complexes observed in experiments and are thus useful in elucidating the complexation mechanism and antioxidant activity of flavonoids.

Brainlab: A Python Toolkit to Aid in the Design, Simulation, and Analysis of Spiking Neural Networks with the NeoCortical Simulator.

PubMed

Drewes, Rich; Zou, Quan; Goodman, Philip H

2009-01-01

Neuroscience modeling experiments often involve multiple complex neural network and cell model variants, complex input stimuli and input protocols, followed by complex data analysis. Coordinating all this complexity becomes a central difficulty for the experimenter. The Python programming language, along with its extensive library packages, has emerged as a leading "glue" tool for managing all sorts of complex programmatic tasks. This paper describes a toolkit called Brainlab, written in Python, that leverages Python's strengths for the task of managing the general complexity of neuroscience modeling experiments. Brainlab was also designed to overcome the major difficulties of working with the NCS (NeoCortical Simulator) environment in particular. Brainlab is an integrated model-building, experimentation, and data analysis environment for the powerful parallel spiking neural network simulator system NCS.

Brainlab: A Python Toolkit to Aid in the Design, Simulation, and Analysis of Spiking Neural Networks with the NeoCortical Simulator

PubMed Central

Drewes, Rich; Zou, Quan; Goodman, Philip H.

2008-01-01

Neuroscience modeling experiments often involve multiple complex neural network and cell model variants, complex input stimuli and input protocols, followed by complex data analysis. Coordinating all this complexity becomes a central difficulty for the experimenter. The Python programming language, along with its extensive library packages, has emerged as a leading “glue” tool for managing all sorts of complex programmatic tasks. This paper describes a toolkit called Brainlab, written in Python, that leverages Python's strengths for the task of managing the general complexity of neuroscience modeling experiments. Brainlab was also designed to overcome the major difficulties of working with the NCS (NeoCortical Simulator) environment in particular. Brainlab is an integrated model-building, experimentation, and data analysis environment for the powerful parallel spiking neural network simulator system NCS. PMID:19506707